LAMMPS website

LAMMPS Publications

This page lists papers that cite LAMMPS via the original 1995 J Comp Phys paper discussed here, which includes a discussion of the basic parallel algorithms in LAMMPS. Papers that describe later algorithmic development in LAMMPS are also listed here.

This list is generated from the Thomson Reuters Web of Science bibliographic database. Most of the papers listed discuss simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.

If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.


2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before

2019

At the end of the year, papers published in 2018 that cite LAMMPS will be posted here.


2018

Confinement effect on water transport in CNT membranes, JB Tao and XY Song and T Zhao and SL Zhao and HL Liu, CHEMICAL ENGINEERING SCIENCE, 192, 1252-1259 (2018). (DOI: 10.1016/j.ces.2018.05.018) abstract

The effect of water molecules on the structure, dynamics, and mechanical properties of sodium aluminosilicate hydrate (NASH) gel: A molecular dynamics study, Y Zhang and JL Zhang and JY Jiang and DS Hou and JR Zhang, CONSTRUCTION AND BUILDING MATERIALS, 193, 491-500 (2018). (DOI: 10.1016/j.conbuildmat.2018.10.221) abstract

Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field, GM Tow and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 149, 244502 (2018). (DOI: 10.1063/1.5054758) abstract

Molecular dynamics simulation of phase competition in terbium, H Song and MI Mendelev, JOURNAL OF CHEMICAL PHYSICS, 149, 244501 (2018). (DOI: 10.1063/1.5054008) abstract

Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL PHYSICS, 149, 244114 (2018). (DOI: 10.1063/1.5064369) abstract

Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations, Z Sumer and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30514-30524 (2018). (DOI: 10.1039/c8cp04492a) abstract

Molecular features of hydration layers probed by atomic force microscopy, ZQ Zhang and S Ryu and Y Ahn and J Jang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30492-30501 (2018). (DOI: 10.1039/c8cp06126b) abstract

Structural and chemical analysis of second-row impurities in liquid lead-bismuth eutectic by first-principles molecular dynamics, J Gil and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30480-30491 (2018). (DOI: 10.1039/c8cp06019c) abstract

Surface charge-dependent hydrodynamic properties of an electroosmotic slip flow, M Rezaei and AR Azimian and AR Pishevar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30365-30375 (2018). (DOI: 10.1039/c8cp06408c) abstract

Analysing thermophoretic transport of water for designing nanoscale- pumps, R Rajegowda and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 30321-30330 (2018). (DOI: 10.1039/c8cp05521a) abstract

Defining the optimal criterion for separating gases using polymeric membranes, K Zhang and SK Kumar, SOFT MATTER, 14, 9847-9850 (2018). (DOI: 10.1039/c8sm02012d) abstract

Ignition and Oxidation of Core-Shell Al/Al2O3 Nanoparticles in an Oxygen Atmosphere: Insights from Molecular Dynamics Simulation, QZ Chu and BL Shi and LJ Liao and KH Luo and NF Wang and CG Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29620-29627 (2018). (DOI: 10.1021/acs.jpcc.8b09858) abstract

Higher Activity Leading to Higher Disorder: A Case of Four Light Hydrocarbons to Variable Morphological Carbonaceous Materials by Pyrolysis, J Liu and H Ke and K Zhong and XD He and XG Xue and LY Wang and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29516-29525 (2018). (DOI: 10.1021/acs.jpcc.8b07762) abstract

Mechanical Properties of Methane Hydrate: Intrinsic Differences from Ice, PQ Cao and JY Wu and ZS Zhang and B Fang and FL Ning, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 29081-29093 (2018). (DOI: 10.1021/acs.jpcc.8b06002) abstract

Friction and Adhesion of Different Structural Defects of Graphene, M Tripathi and F Awaja and RA Bizao and S Signetti and E Iacob and G Paolicelli and S Valeri and A Dalton and NM Pugno, ACS APPLIED MATERIALS & INTERFACES, 10, 44614-44623 (2018). (DOI: 10.1021/acsami.8b10294) abstract

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics, L Bonati and M Parrinello, PHYSICAL REVIEW LETTERS, 121, 265701 (2018). (DOI: 10.1103/PhysRevLett.121.265701) abstract

Superlattice formation in colloidal nanocrystal suspensions: Hard- sphere freezing and depletion effects, SL Brown and VD Shah and MV Morrell and M Zubich and A Wagner and AR Denton and EK Hobbie, PHYSICAL REVIEW E, 98, 062616 (2018). (DOI: 10.1103/PhysRevE.98.062616) abstract

Unexpected thermal conductivity enhancement in pillared graphene nanoribbon with isotopic resonance, DK Ma and X Wan and N Yang, PHYSICAL REVIEW B, 98, 245420 (2018). (DOI: 10.1103/PhysRevB.98.245420) abstract

Combined Experimental and Simulation Studies of Cross-Linked Polymer Brushes under Shear, MK Singh and CJ Kang and P Ilg and R Crockett and M Kroger and ND Spencer, MACROMOLECULES, 51, 10174-10183 (2018). (DOI: 10.1021/acs.macromol.8b01363) abstract

Reactive Molecular Dynamics Simulations of Thermal Film Growth from Di- tert-butyl Disulfide on an Fe(100) surface, K Mohammadtabar and SJ Eder and PO Bedolla and N Dorr and A Martini, LANGMUIR, 34, 15681-15688 (2018). (DOI: 10.1021/acs.langmuir.8b03170) abstract

Effect of Crystallinity on Li Adsorption in Polyethylene Oxide, D Das and A Chandrasekaran and S Venkatram and R Ramprasad, CHEMISTRY OF MATERIALS, 30, 8804-8810 (2018). (DOI: 10.1021/acs.chemmater.8b03434) abstract

Dependence of carbon nanotube array-silicon interface thermal conductance on array arrangement and filling fraction, Y Feng and J Zhu and DW Tang, APPLIED THERMAL ENGINEERING, 145, 667-673 (2018). (DOI: 10.1016/j.applthermaleng.2018.09.084) abstract

Hexagonal Monolayer Ice without Shared Edges, X Zhang and JY Xu and YB Tu and K Sun and ML Tao and ZH Xiong and KH Wu and JZ Wang and QK Xue and S Meng, PHYSICAL REVIEW LETTERS, 121, 256001 (2018). (DOI: 10.1103/PhysRevLett.121.256001) abstract

Synergistic Interactions Between DNA and Actin Trigger Emergent Viscoelastic Behavior, R Fitzpatrick and D Michieletto and KR Peddireddy and C Hauer and C Kyrillos and BJ Gurmessa and RM Robertson- Anderson, PHYSICAL REVIEW LETTERS, 121, 257801 (2018). (DOI: 10.1103/PhysRevLett.121.257801) abstract

Hidden Hyperuniformity in Soft Polymeric Materials, A Chremos and JF Douglas, PHYSICAL REVIEW LETTERS, 121, 258002 (2018). (DOI: 10.1103/PhysRevLett.121.258002) abstract

Understanding the phase separation of N-2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations, L Lv and L Zhang and ML Yang, JOURNAL OF APPLIED PHYSICS, 124, 235901 (2018). (DOI: 10.1063/1.5066585) abstract

Pressure-driven phase transitions and reduction of dimensionality in 2D silicon nanosheets, GC Hwang and DA Blom and T Vogt and J Lee and HJ Choi and S Shao and YM Ma and Y Lee, NATURE COMMUNICATIONS, 9, 5412 (2018). (DOI: 10.1038/s41467-018-07832-4) abstract

Atomistic mechanisms for chemical defects formation in polyethylene, LH Chen and HD Tran and R Ramprasad, JOURNAL OF CHEMICAL PHYSICS, 149, 234902 (2018). (DOI: 10.1063/1.5063944) abstract

Large scale hybrid Monte Carlo simulations for structure and property prediction, S Prokhorenko and K Kalke and Y Nahas and L Bellaiche, NPJ COMPUTATIONAL MATERIALS, 4, 80 (2018). (DOI: 10.1038/s41524-018-0137-0) abstract

Molecular dynamics study on the heterogeneous nucleation of liquid Al- Cu alloys on different kinds of copper substrates, HH Lin and T Li and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29856-29865 (2018). (DOI: 10.1039/c8cp05948a) abstract

Large tunability in the mechanical and thermal properties of carbon nanotube-fullerene hierarchical monoliths, A Giri and J Tomko and JT Gaskins and PE Hopkins, NANOSCALE, 10, 22166-22172 (2018). (DOI: 10.1039/c8nr06848h) abstract

Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets, H Chakraborty and S Mogurampelly and VK Yadav and UV Waghmare and ML Klein, NANOSCALE, 10, 22148-22154 (2018). (DOI: 10.1039/c8nr07373b) abstract

Dissipative phase transitions in systems with nonreciprocal effective interactions, NP Kryuchkov and AV Ivlev and SO Yurchenko, SOFT MATTER, 14, 9720-9729 (2018). (DOI: 10.1039/c8sm01836g) abstract

Buckling behavior of boron nitride nanotubes under combined axial compression and torsion via molecular dynamics simulations, Q Zeng and CL Zhang, ACTA PHYSICA SINICA, 67, 246101 (2018). (DOI: 10.7498/aps.67.20180641) abstract

The stability of graphene-based Mobius strip with vacancy and at high- temperature, KS Yang and CG Zhang and XH Zheng and XL Wang and Z Zeng, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850350 (2018). (DOI: 10.1142/S0217979218503502) abstract

Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid, AO Tipeev and ED Zanotto and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28884-28894 (2018). (DOI: 10.1021/acs.jpcc.8b10637) abstract

Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations Thermodynamic, MP Kroonblawd and N Goldman and JP Lewicki, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 12201-12210 (2018). (DOI: 10.1021/acs.jpcb.8b09636) abstract

Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs+ and Fr+, S Roy and VS Bryantsev, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 12067-12076 (2018). (DOI: 10.1021/acs.jpcb.8b08414) abstract

Associations of Water-Soluble Macrocyclic Hosts with 4-Aminoazobenzene: Impact of pH, L Gamier and S Sarraute and Y Israeli and C Bonal and P Malfreyt, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 11953-11961 (2018). (DOI: 10.1021/acs.jpcb.8b09127) abstract

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper, NJ Peter and T Frolov and MJ Duarte and R Hadian and C Ophus and C Kirchlechner and CH Liebscher and G Dehm, PHYSICAL REVIEW LETTERS, 121, 255502 (2018). (DOI: 10.1103/PhysRevLett.121.255502) abstract

Interplay of deformability and adhesion on localization of elastic micro-particles in blood flow, HL Ye and ZQ Shen and Y Li, JOURNAL OF FLUID MECHANICS, 861, 55-87 (2018). (DOI: 10.1017/jfm.2018.890) abstract

Flow strength limit of nanocrystalline tantalum predicted with molecular dynamics simulations, C Huang and XH Peng and YB Zhao and SY Weng and B Yang and T Fu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 738, 1-9 (2018). (DOI: 10.1016/j.msea.2018.09.053) abstract

Investigating Interfacial Effects on Surface Nanobubbles without Pinning Using Molecular Dynamics Simulation, YX Chen and YL Chen and TH Yen, LANGMUIR, 34, 15360-15369 (2018). (DOI: 10.1021/acs.langmuir.8b03016) abstract

A Polymer Model for the Quantitative Reconstruction of Chromosome Architecture from HiC and GAM Data, G Le Treut and F Kepes and H Orland, BIOPHYSICAL JOURNAL, 115, 2286-2294 (2018). (DOI: 10.1016/j.bpj.2018.10.032) abstract

Stretched and compressed exponentials in the relaxation dynamics of a metallic glass- forming melt, ZW Wu and W Kob and WH Wang and LM Xu, NATURE COMMUNICATIONS, 9, 5334 (2018). (DOI: 10.1038/s41467-018-07759-w) abstract

Atomistic and continuum modelling of stress field at an inhomogeneity in graphene, MAN Dewapriya and RKND Rajapakse, MATERIALS & DESIGN, 160, 718-730 (2018). (DOI: 10.1016/j.matdes.2018.10.006) abstract

Understanding the mechanical properties and deformation behavior of 3-D graphene-carbon nanotube structures, F Liu and R Zou and N Hu and HM Ning and C Yan and YL Liu and LK Wu and FH Mo, MATERIALS & DESIGN, 160, 377-383 (2018). (DOI: 10.1016/j.matdes.2018.09.036) abstract

Crystal plasticity in fusion zone of a hybrid laser welded Al alloys joint: From nanoscale to macroscale, SH Yan and HY Zhou and BB Xing and S Zhang and L Li and QH Qin, MATERIALS & DESIGN, 160, 313-324 (2018). (DOI: 10.1016/j.matdes.2018.09.031) abstract

Twin-size effects on the hardness and plastic deformation mechanisms of nanotwinned diamond, C Xu and GC He and CM Liu and HK Wang, CERAMICS INTERNATIONAL, 44, 22121-22128 (2018). (DOI: 10.1016/j.ceramint.2018.08.324) abstract

Influence of electric field on the viscosity of waxy crude oil and micro property of paraffin: A molecular dynamics simulation study, XJ Chen and L Hou and WC Li and SY Li, JOURNAL OF MOLECULAR LIQUIDS, 272, 973-981 (2018). (DOI: 10.1016/j.molliq.2018.10.097) abstract

Effect of pressure on the structure of Ti75Al25 alloy during rapid- quenching process, XY Wang and SL Zhang and SD Feng and L Qi and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 502, 136-141 (2018). (DOI: 10.1016/j.jnoncrysol.2018.08.001) abstract

Effect of MgO/Al2O3 ratio on the structure and properties of blast furnace slags: A molecular dynamics simulation, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and MM Sun and ZM Wang and W Liang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 502, 76-82 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.043) abstract

Numerical study of surface agglomeration of ultraviolet-polymeric ink and its control during 3D nano-inkjet printing process, S Aphinyan and EYM Ang and JJ Yeo and TY Ng and KR Geethalakshmi, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1615-1624 (2018). (DOI: 10.1002/polb.24749) abstract

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten, L Yang and ZJ Bergstrom and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 512, 357-370 (2018). (DOI: 10.1016/j.jnucmat.2018.10.032) abstract

Atomistic modeling of point defect contributions to swelling in Xe- implanted silicon carbide, L Pizzagalli, JOURNAL OF NUCLEAR MATERIALS, 512, 349-356 (2018). (DOI: 10.1016/j.jnucmat.2018.10.024) abstract

Effects of interstitial defects on stress-driven grain boundary migration in bcc tungsten, LL Niu and Q Peng and F Gao and Z Chen and Y Zhang and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 512, 246-251 (2018). (DOI: 10.1016/j.jnucmat.2018.10.014) abstract

Effect of irradiation on silicate aggregate's density and stiffness, NMA Krishnan and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NUCLEAR MATERIALS, 512, 126-136 (2018). (DOI: 10.1016/j.jnucmat.2018.10.009) abstract

Experimental analysis and modelling for reciprocating wear behaviour of nanocomposite coatings, MH Nazir and ZA Khan and A Saeed and V Bakolas and W Braun and R Bajwa, WEAR, 416, 89-102 (2018). (DOI: 10.1016/j.wear.2018.09.011) abstract

Phase transformation in two-dimensional covalent organic frameworks under compressive loading, J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29462-29471 (2018). (DOI: 10.1039/c8cp05410j) abstract

The crucial role of electron transfer from interfacial molecules in the negative potential shift of Au electrode immersed in ionic liquids, T Inagaki and N Takenaka and M Nagaoka, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29362-29373 (2018). (DOI: 10.1039/c8cp04594a) abstract

Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives, Z Mei and Q An and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 29341-29350 (2018). (DOI: 10.1039/c8cp05006f) abstract

Interface driven thermal rectification in a graphene-bilayer graphene junction from nonequilibrium molecular dynamics, M Lopez-Suarez and I Neri and R Rurali, JOURNAL OF APPLIED PHYSICS, 124, 224301 (2018). (DOI: 10.1063/1.5041085) abstract

Machine Learning a General-Purpose Interatomic Potential for Silicon, AP Bartok and J Kermode and N Bernstein and G Csanyi, PHYSICAL REVIEW X, 8, 041048 (2018). (DOI: 10.1103/PhysRevX.8.041048) abstract

Irreversible transition of amorphous and polycrystalline colloidal solids under cyclic deformation, PK Jana and MJ Alava and S Zapperi, PHYSICAL REVIEW E, 98, 062607 (2018). (DOI: 10.1103/PhysRevE.98.062607) abstract

Rheological properties of super critical CO2 with CuO: Multi-scale computational modeling, R Khaledialidusti and AK Mishra and A Barnoush, JOURNAL OF CHEMICAL PHYSICS, 149, 224702 (2018). (DOI: 10.1063/1.5053571) abstract

Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites, JR Golebiowski and JR Kermode and AA Mostofi and PD Haynes, JOURNAL OF CHEMICAL PHYSICS, 149, 224102 (2018). (DOI: 10.1063/1.5035508) abstract

Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water, JR Espinosa and CR Wand and C Vega and E Sanz and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 224501 (2018). (DOI: 10.1063/1.5054056) abstract

Granularity impact on hotspot formation and local chemistry in shocked nanostructured RDX, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 149, 224703 (2018). (DOI: 10.1063/1.5049474) abstract

Crossover from three- to six-fold symmetry of colloidal aggregates in circular traps, T Geigenfeind and CS Dias and MMT da Gama and D de las Heras and NAM Araujo, SOFT MATTER, 14, 9411-9417 (2018). (DOI: 10.1039/c8sm01867g) abstract

Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models, G Jung and M Hanke and F Schmid, SOFT MATTER, 14, 9368-9382 (2018). (DOI: 10.1039/c8sm01817k) abstract

Enhanced thermal conductivity in percolating nanocomposites: a molecular dynamics investigation, K Termentzidis and VM Giordano and M Katsikini and E Paloura and G Pernot and M Verdier and D Lacroix and I Karakostas and J Kioseoglou, NANOSCALE, 10, 21732-21741 (2018). (DOI: 10.1039/c8nr05734f) abstract

Growth and shape stability of Cu-Ni core-shell nanoparticles: an atomistic perspective, E Ilker and M Madran and M Konuk and S Durukanoglu, CHEMICAL COMMUNICATIONS, 54, 13583-13586 (2018). (DOI: 10.1039/c8cc05966g) abstract

Surveying the Energy Landscapes of A beta Fibril Polymorphism, MC Chen and NP Schafer and PG Wolynes, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 11414-11430 (2018). (DOI: 10.1021/acs.jpcb.8b07364) abstract

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic-Scale Simulations: The Competition between Bulk, Surface, and Strain, JM Rahm and P Erhart, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28439-28445 (2018). (DOI: 10.1021/acs.jpcc.8b10874) abstract

Density, Structure, and Stability of Citrate(3-) and H(2)citrate(-) on Bare and Coated Gold Nanoparticles, GN Chong and ED Laudadio and M Wu and CJ Murphy and RJ Hamers and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28393-28404 (2018). (DOI: 10.1021/acs.jpcc.8b09666) abstract

Understanding the Polymerization Process of Eumelanin by Computer Simulations, A Antidormi and C Melis and E Canadell and L Colombo, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28368-28374 (2018). (DOI: 10.1021/acs.jpcc.8b09484) abstract

Adhesion between Copper and Amorphous Silica: A Reactive Molecular Dynamics Study, S Urata and H Yoshino and M Ono and S Miyasaka and R Ando and Y Hayashi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28204-28214 (2018). (DOI: 10.1021/acs.jpcc.8b09990) abstract

Transport Properties of Sulfate and Chloride Ions Confined between Calcium Silicate Hydrate Surfaces: A Molecular Dynamics Study, DS Hou and YT Jia and J Yu and PG Wang and QF Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 28021-28032 (2018). (DOI: 10.1021/acs.jpcc.8b07484) abstract

Coupling Effect of Shock, Heat, and Defect on the Decay of Energetic Materials: A Case of Reactive Molecular Dynamics Simulations on 1,3,5-Trinitro-1,3,5-triazinane, C Deng and J Liu and XG Xue and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27875-27884 (2018). (DOI: 10.1021/acs.jpcc.8b09170) abstract

Pulse Dynamics of Electric Double Layer Formation on All-Solid-State Graphene Field-Effect Transistors, K Xu and MM Islam and D Guzman and AC Seabaugh and A Strachan and SK Fullerton-Shirey, ACS APPLIED MATERIALS & INTERFACES, 10, 43166-43176 (2018). (DOI: 10.1021/acsami.8b13649) abstract

Effect of concentration on the structure of isothermally-annealed CuZr metallic glasses, XX Yue and CT Liu and SY Pan and A Inoue and PK Liaw and C Fan, MATERIALS SCIENCE AND TECHNOLOGY, 34, 2287-2293 (2018). (DOI: 10.1080/02670836.2018.1530423) abstract

Structure and Entanglement Network of Model Polymer-Grafted Nanoparticle Monolayers, JG Ethier and LM Hall, MACROMOLECULES, 51, 9878-9889 (2018). (DOI: 10.1021/acs.macromol.8b01373) abstract

Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment, AP Sgouros and AT Lakkas and G Megariotis and DN Theodorou, MACROMOLECULES, 51, 9798-9815 (2018). (DOI: 10.1021/acs.macromol.8b01873) abstract

Polymer Diffusion Is Fastest at Intermediate Levels of Cylindrical Confinement, JF Pressly and RA Riggleman and KI Winey, MACROMOLECULES, 51, 9789-9797 (2018). (DOI: 10.1021/acs.macromol.8b01728) abstract

Developing Local Order Parameters for Order-Disorder Transitions From Particles to Block Copolymers: Application to Macromolecular Systems, AJ Mukhtyar and FA Escobedo, MACROMOLECULES, 51, 9781-9788 (2018). (DOI: 10.1021/acs.macromol.8b01683) abstract

Developing Local Order Parameters for Order-Disorder Transitions From Particles to Block Copolymers: Methodological Framework, AJ Mukhtyar and FA Escobedo, MACROMOLECULES, 51, 9769-9780 (2018). (DOI: 10.1021/acs.macromol.8b01682) abstract

Ordering and Crystallization of Entangled Polyethylene Melts under Uniaxial Tension: A Molecular Dynamics Study, YR Sliozberg and IC Yeh and M Kroger and KA Masser and JL Lenhart and JW Andzelm, MACROMOLECULES, 51, 9635-9648 (2018). (DOI: 10.1021/acs.macromol.8b01538) abstract

Structure of Liquid Coacervates Formed by Oppositely Charged Polyelectrolytes, M Rubinstein and Q Liao and S Panyukov, MACROMOLECULES, 51, 9572-9588 (2018). (DOI: 10.1021/acs.macromol.8b02059) abstract

Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field, AK Pervaje and JC Tilly and DL Inglefield and RJ Spontak and SA Khan and EE Santiso, MACROMOLECULES, 51, 9526-9537 (2018). (DOI: 10.1021/acs.macromol.8b01734) abstract

Synthesis and Characterization of Well-Defined, Tadpole-Shaped Polystyrene with a Single Atom Junction Point, F Zhang and RP Quirk and S Gerislioglu and C Wesdemiotis and S Bekele and M Tsige and YP Koh and SL Simon and MD Foster, MACROMOLECULES, 51, 9509-9518 (2018). (DOI: 10.1021/acs.macromol.8b01384) abstract

Ion Transport in Polymerized Ionic Liquid-Ionic Liquid Blends, S Mogurampelly and V Ganesan, MACROMOLECULES, 51, 9471-9483 (2018). (DOI: 10.1021/acs.macromol.8b01460) abstract

High-pressure CaF2 revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity, JR Nelson and RJ Needs and CJ Pickard, PHYSICAL REVIEW B, 98, 224105 (2018). (DOI: 10.1103/PhysRevB.98.224105) abstract

Modeling of fracture behavior in polymer composites using concurrent multi-scale coupling approach, SB Li and S Roy and V Unnikrishnan, MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 25, 1342-1350 (2018). (DOI: 10.1080/15376494.2016.1227510) abstract

A Microstructured Graphene/Poly(N-isopropylacrylamide) Membrane for Intelligent Solar Water Evaporation, PP Zhang and F Liu and QH Liao and HZ Yao and HY Geng and HH Cheng and C Li and LT Qu, ANGEWANDTE CHEMIE- INTERNATIONAL EDITION, 57, 16343-16347 (2018). (DOI: 10.1002/anie.201810345) abstract

Temperature rise in shear bands in a simulated metallic glass, CG Tang and JJ Yi and WQ Xu and M Ferry, PHYSICAL REVIEW B, 98, 224203 (2018). (DOI: 10.1103/PhysRevB.98.224203) abstract

Room-temperature cycling of metal fluoride electrodes: Liquid electrolytes for high-energy fluoride ion cells, VK Davis and CM Bates and K Omichi and BM Savoie and N Momcilovic and QM Xu and WJ Wolf and MA Webb and KJ Billings and NH Chou and S Alayoglu and RK McKenney and IM Darolles and NG Nair and A Hightower and D Rosenberg and M Ahmed and CJ Brooks and TF Miller and RH Grubbs and SC Jones, SCIENCE, 362, 1144-+ (2018). (DOI: 10.1126/science.aat7070) abstract

Semiconducting polymer blends that exhibit stable charge transport at high temperatures, A Gumyusenge and DT Tran and XY Luo and GM Pitch and Y Zhao and KA Jenkins and TJ Dunn and AL Ayzner and BM Savoie and JG Mei, SCIENCE, 362, 1131-+ (2018). (DOI: 10.1126/science.aau0759) abstract

Experiments and simulations of the humidity dependence of friction between nanoasperities and graphite: The role of interfacial contact quality, K Hasz and ZJ Ye and A Martini and RW Carpick, PHYSICAL REVIEW MATERIALS, 2, 126001 (2018). (DOI: 10.1103/PhysRevMaterials.2.126001) abstract

Dynamic Effects on the Mobilization of a Deposited Nanoparticle by a Moving Liquid-Liquid Interface, TY Yin and D Shin and J Frechette and CE Colosqui and G Drazer, PHYSICAL REVIEW LETTERS, 121, 238002 (2018). (DOI: 10.1103/PhysRevLett.121.238002) abstract

Nanoindentation response of monocrystalline copper under various tensile pre-deformations via molecular dynamic simulations, LJ Li and XD Sun and Y Guo and D Zhao and XC Du and HW Zhao and ZC Ma, ADVANCES IN MECHANICAL ENGINEERING, 10, 1687814018816874 (2018). (DOI: 10.1177/1687814018816874) abstract

A many-body dissipative particle dynamics study of nanoneedle-liquid interface, A Falsafi and HN Pishkenari, JOURNAL OF APPLIED PHYSICS, 124, 214301 (2018). (DOI: 10.1063/1.5051118) abstract

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics, BQ Cheng and C Dellago and M Ceriotti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28732-28740 (2018). (DOI: 10.1039/c8cp04561e) abstract

Atomistic insights into the adsorption and stimuli-responsive behavior of poly(N-isopropylacrylamide)-graphene hybrid systems, M Moshref- Javadi and GP Simon and NV Medhekar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28592-28599 (2018). (DOI: 10.1039/c8cp04191a) abstract

Exploring the potential and design of zeolite nanosheets as pervaporation membranes for ethanol extraction, CL Zou and LC Lin, CHEMICAL COMMUNICATIONS, 54, 13200-13203 (2018). (DOI: 10.1039/c8cc06587j) abstract

Modification of Oil-Water Interfaces by Surfactant-Stabilized Carbon Nanotubes, TV Vu and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27734-27744 (2018). (DOI: 10.1021/acs.jpcc.8b08735) abstract

Manipulating Thermal Conductance of Supported Graphene via Surface Hydroxylation of Substrates, L Cui and SQ Shi and Z Li and GS Wei and XZ Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27689-27695 (2018). (DOI: 10.1021/acs.jpcc.8b07873) abstract

Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces, K Lu and YR He and CF Huo and WP Guo and Q Peng and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27582-27589 (2018). (DOI: 10.1021/acs.jpcc.8b10427) abstract

Adsorption of Hexacontane on Hexagonal Boron Nitride, JD Albar and VV Korolkov and M Baldoni and K Watanabe and T Taniguchi and E Besley and PH Beton, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27575-27581 (2018). (DOI: 10.1021/acs.jpcc.8b10167) abstract

Anion Enhancement at the Liquid Vacuum Interface of an Ionic Liquid Mixture, Y Zhang and Y Khalifa and EJ Maginn and JT Newberg, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27392-27401 (2018). (DOI: 10.1021/acs.jpcc.8b07995) abstract

Why the Gas Uptake Behavior of Dry Salt Water Is Vastly Different above 279 K? A Dynamics-Controlled Process That Can Be Intensified by the Cooling Stimulation Method, JP Hou and W Zhou and XR Wang and DS Bai, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27360-27367 (2018). (DOI: 10.1021/acs.jpcc.8b07612) abstract

Alkyl Tail Aggregations Break Long-Range Ordering of Ionic Liquids Confined in Subnanometer Pores, JL Ma and QQ Meng and C Chan and Z Li and YH Zhang and J Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27314-27322 (2018). (DOI: 10.1021/acs.jpcc.8b06263) abstract

Self-Assembly of Cations in Aqueous Solutions of Multiheaded Cationic Surfactants: All Atom Molecular Dynamics Simulation Studies, A Sharma and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10943-10952 (2018). (DOI: 10.1021/acs.jpcd.8b08911) abstract

Maximum Likelihood Analysis of Reaction Coordinates during Solidification in Ni, GD Leines and J Rogal, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10934-10942 (2018). (DOI: 10.1021/acs.jpcd.8b08718) abstract

Modulating the Chemical Transport Properties of a Transmembrane Antiporter via Alternative Anion Flux, Z Wang and JMJ Swanson and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 16535-16543 (2018). (DOI: 10.1021/jacs.8b07614) abstract

Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential, F Maresca and D Dragoni and G Csanyi and N Marzari and WA Curtin, NPJ COMPUTATIONAL MATERIALS, 4, 69 (2018). (DOI: 10.1038/s41524-018-0125-4) abstract

ATP-dependent membrane remodeling links EHD1 functions to endocytic recycling, R Deo and MS Kushwah and SC Kamerkar and NY Kadam and S Dar and K Babu and A Srivastava and TJ Pucadyil, NATURE COMMUNICATIONS, 9, 5187 (2018). (DOI: 10.1038/s41467-018-07586-z) abstract

Polymer margination in uniform shear flows, V Balasubramanian and C Denniston, SOFT MATTER, 14, 9209-9219 (2018). (DOI: 10.1039/c8sm01445k) abstract

Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments, A Vashisth and C Ashraf and CE Bakis and ACT van Duin, POLYMER, 158, 354-363 (2018). (DOI: 10.1016/j.polymer.2018.11.005) abstract

Near-surface structure and residual stress in as-machined synthetic graphite, B Marz and K Jolley and R Smith and HZ Wu, MATERIALS & DESIGN, 159, 103-116 (2018). (DOI: 10.1016/j.matdes.2018.08.041) abstract

Structural Properties of Aqueous Solutions at the (100) and (101) Goethite Surfaces by Molecular Dynamics Simulation, LJ Criscenti and TA Ho and D Hart, LANGMUIR, 34, 14498-14510 (2018). (DOI: 10.1021/acs.langmuir.8b02612) abstract

Shear-stress relaxation in free-standing polymer films, G George and I Kriuchevskyi and H Meyer and J Baschnagel and JP Wittmer, PHYSICAL REVIEW E, 98, 062502 (2018). (DOI: 10.1103/PhysRevE.98.062502) abstract

Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures, MJ Wen and S Carr and S Fang and E Kaxiras and EB Tadmor, PHYSICAL REVIEW B, 98, 235404 (2018). (DOI: 10.1103/PhysRevB.98.235404) abstract

Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure, E Stavrou and LH Yang and P Soderlind and D Aberg and HB Radousky and MR Armstrong and JL Belof and M Kunz and E Greenberg and VB Prakapenka and DA Young, PHYSICAL REVIEW B, 98, 220101 (2018). (DOI: 10.1103/PhysRevB.98.220101) abstract

Unraveling the Effect of Material Properties and Geometrical Factors on Ballistic Penetration Energy of Nanoscale Thin Films, ZX Meng and S Keten, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 85, 121004 (2018). (DOI: 10.1115/1.4041041) abstract

Investigation of Nanocutting Characteristics of Off-Axis 4H-SiC Substrate by Molecular Dynamics, MC Wang and FL Zhu and YX Xu and S Liu, APPLIED SCIENCES-BASEL, 8, 2380 (2018). (DOI: 10.3390/app8122380) abstract

Initial Relative Position Influencing Self-Assembly of a Black Phosphorus Ribbon on a CNT, J Cao and YX Wang and J Shi and JR Chai and K Cai, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 19, 4085 (2018). (DOI: 10.3390/ijms19124085) abstract

The Instability Criterion for Bicrystal at Nanoscale, L Yuan and CL Xu and JW Zhang and DB Shan and B Guo, METALS, 8, 986 (2018). (DOI: 10.3390/met8120986) abstract

Extra low friction coefficient caused by the formation of a solid-like layer: A new lubrication mechanism found through molecular simulation of the lubrication of MoS2 nanoslits, JH Li and YD Zhu and YM Zhang and QW Gao and W Zhu and XH Lu and YJ Shi, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 26, 2412-2419 (2018). (DOI: 10.1016/j.cjche.2018.02.027) abstract

Molecular dynamics simulation on notch sensitivity of nanocrystalline Cu, HJ Wu and S Tong and JQ Zhou and F Zhang and BT Yang, MICRO & NANO LETTERS, 13, 1724-1727 (2018). (DOI: 10.1049/mnl.2018.5365) abstract

R-curve Evaluation of Copper and Nickel Single Crystals Using Atomistic Simulations, XR Zhuo and JH Kim and HG Beom, CRYSTALS, 8, 441 (2018). (DOI: 10.3390/cryst8120441) abstract

Molecular Dynamics Simulation of Nanoscale Abrasive Wear of Polycrystalline Silicon, PZ Zhu and R Li and HY Gong, CRYSTALS, 8, 463 (2018). (DOI: 10.3390/cryst8120463) abstract

Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron, J Meiser and HM Urbassek, CRYSTALS, 8, 469 (2018). (DOI: 10.3390/cryst8120469) abstract

The Mechanical Properties of Defective Graphyne, ST Lei and Q Cao and X Geng and Y Yang and S Liu and Q Peng, CRYSTALS, 8, 465 (2018). (DOI: 10.3390/cryst8120465) abstract

Rubber elasticity of realizable ideal networks, M Toda and H Morita, AIP ADVANCES, 8, 125005 (2018). (DOI: 10.1063/1.5061686) abstract

Mechanical properties of bi- and poly-crystalline ice, PQ Cao and JY Wu and ZS Zhang and B Fang and L Peng and TS Li and TJH Vlugt and FL Ning, AIP ADVANCES, 8, 125108 (2018). (DOI: 10.1063/1.5042725) abstract

Thermal Transport of Graphene Sheets with Fractal Defects, Y Kang and FY Duan and SX Shangguan and YX Zhang and TP Zhou and BC Si, MOLECULES, 23, 3294 (2018). (DOI: 10.3390/molecules23123294) abstract

Electric field induced rotation of halogenated organic linkers in isoreticular metal-organic frameworks for nanofluidic applications, S Namsani and AO Yazaydin, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 951-958 (2018). (DOI: 10.1039/c8me00030a) abstract

Tailoring of carbon nanotubes for the adsorption of heavy metal ions: molecular dynamics and experimental investigations, P Sahu and AKS Deb and SKM Ali and KT Shenoy and S Mohan, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 917-929 (2018). (DOI: 10.1039/c8me00039e) abstract

Nanodroplets at Membranes Create Tight-Lipped Membrane Necks via Negative Line Tension, V Satarifard and A Grafmuller and R Lipowsky, ACS NANO, 12, 12424-12435 (2018). (DOI: 10.1021/acsnano.8b06634) abstract

Atomic-Scale Structure and Stress Release Mechanism in Core-Shell Nanoparticles, M Nathanson and K Kanhaiya and A Pryor and JW Miao and H Heinz, ACS NANO, 12, 12296-12304 (2018). (DOI: 10.1021/acsnano.8b06118) abstract

Combining Experiment and Theory To Unravel the Mechanism of Two- Electron Oxygen Reduction at a Selective and Active Co-catalyst, VJ Bukas and HW Kim and R Sengpiel and K Knudsen and J Voss and BD McCloskey and AC Luntz, ACS CATALYSIS, 8, 11940-11951 (2018). (DOI: 10.1021/acscatal.8b02813) abstract

Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model, K Jiang and XM Liu and F Huo and K Dong and XC Zhang and XQ Yao, JOURNAL OF MOLECULAR LIQUIDS, 271, 550-556 (2018). (DOI: 10.1016/j.molliq.2018.09.035) abstract

Origin of double-peak precipitation hardening in metallic alloys, HD Fan and AHW Ngan and KF Gan and JA El-Awad, INTERNATIONAL JOURNAL OF PLASTICITY, 111, 152-167 (2018). (DOI: 10.1016/j.ijplas.2018.07.016) abstract

Topological Sieving of Rings According to Their Rigidity, S Iubini and E Orlandini and D Michieletto and M Baiesi, ACS MACRO LETTERS, 7, 1408-1412 (2018). (DOI: 10.1021/acsmacrolett.8b00719) abstract

Defect formation and modulation during patterning supported graphene sheets using focused ion beams, CL Wu and HT Lin and HA Chen and SY Lin and MH Shih and CW Pao, MATERIALS TODAY COMMUNICATIONS, 17, 60-68 (2018). (DOI: 10.1016/j.mtcomm.2018.08.006) abstract

Effect of radial heat conduction on effective thermal conductivity of carbon nanotube bundles, JL Wang and YM Song and YF Zhang and YH Hu and H Yin and YF Gu and R Xia and YF Chen, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 61, 1959-1966 (2018). (DOI: 10.1007/s11431-018-9306-8) abstract

Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics, SH Jamali and T van Westen and OA Moultos and TJH Vlugt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6690-6700 (2018). (DOI: 10.1021/acs.jctc.8b00909) abstract

Structural Correlations and Percolation in Twisted Perylene Diimides Using a Simple Anisotropic Coarse-Grained Model, AS Bowen and NE Jackson and DR Reid and JJ de Pablo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6495-6504 (2018). (DOI: 10.1021/acs.jctc.8b00742) abstract

DPD Parameters Estimation for Simultaneously Simulating Water-Oil Interfaces and Aqueous Nonionic Surfactants, A Khedr and A Striolo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6460-6471 (2018). (DOI: 10.1021/acs.jctc.8b00476) abstract

Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding, J Jin and YN Han and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6159-6174 (2018). (DOI: 10.1021/acs.jctc.8b00812) abstract

Ag-Se phase diagram calculation associating ab - initio molecular dynamics simulation, VB Rajkumar and SW Chen, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 63, 51-60 (2018). (DOI: 10.1016/j.calphad.2018.08.004) abstract

A Local Parallel Communication Algorithm for Polydisperse Rigid Body Dynamics, S Eibl and U Rude, PARALLEL COMPUTING, 80, 36-48 (2018). (DOI: 10.1016/j.parco.2018.10.002) abstract

Atomistic Field Theory for contact electrification of dielectrics, KM Abdelaziz and J Chen and TJ Hieber and ZC Leseman, JOURNAL OF ELECTROSTATICS, 96, 10-15 (2018). (DOI: 10.1016/j.elstat.2018.09.001) abstract

Influence of surface relaxation on solute atoms positioning within atom probe tomography reconstructions, C Oberdorfer and T Withrow and LJ Yu and K Fisher and EA Marquis and W Windl, MATERIALS CHARACTERIZATION, 146, 324-335 (2018). (DOI: 10.1016/j.matchar.2018.05.014) abstract

A Core-Shell Strategy for Improving Alloy Catalyst Activity for Continual Growth of Hollow Carbon Onions, CG Zhang and K Ma and NQ Zhao and ZH Yuan, CRYSTAL GROWTH & DESIGN, 18, 7470-7480 (2018). (DOI: 10.1021/acs.cgd.8b01249) abstract

Multiscale modeling of thermal conductivity of carbon nanotube epoxy nanocomposites, A Vahedi and MHS Lahidjani and S Shakhesi, PHYSICA B-CONDENSED MATTER, 550, 39-46 (2018). (DOI: 10.1016/j.physb.2018.09.01) abstract

Molecular dynamics study of size and cooling rate effects on physical properties of Niobium nanoclusters, S Abdeslam and T Chihi, CHINESE JOURNAL OF PHYSICS, 56, 2710-2717 (2018). (DOI: 10.1016/j.cjph.2018.11.002) abstract

Parking Garage Bicontinuous Structures of Densely Grafted Layers of Amphiphilic Homopolymers, AA Lazutin and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 60, 56-65 (2018). (DOI: 10.1134/S1811238218020145) abstract

Statistical Properties of a Polymer Globule Formed during Collapse with the Irreversible Coalescence of Units, AM Astakhov and SK Nechaev and KE Polovnikov, POLYMER SCIENCE SERIES C, 60, 25-36 (2018). (DOI: 10.1134/S1811238218020017) abstract

Orientation-dependent crack-tip blunting and crack propagation in a single crystal BCC iron, SK Paul and S Kumar and S Tarafder, BULLETIN OF MATERIALS SCIENCE, 41, UNSP 148 (2018). (DOI: 10.1007/s12034-018-1661-8) abstract

Whole powder pattern modelling macros for TOPAS, P Scardi and CL Azanza Ricardo and C Perez-Demydenko and AA Coelho, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 51, 1752-1765 (2018). (DOI: 10.1107/S160057671801289X) abstract

Crack formation within ceramics via coupled multiscale genome and XFEM predictions under various loading conditions, XY Dong and YC Shin, ENGINEERING FRACTURE MECHANICS, 204, 517-530 (2018). (DOI: 10.1016/j.engfracmech.2018.10.036) abstract

Hybrid molecular dynamics-finite element simulations of the elastic behavior of polycrystalline graphene, AR Alian and SA Meguid, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 14, 551-563 (2018). (DOI: 10.1007/s10999-017-9389-y) abstract

Thermal rectification in Y-junction carbon nanotube bundle, A Aiyiti and ZW Zhang and BS Chen and SQ Hu and J Chen and XF Xu and BW Li, CARBON, 140, 673-679 (2018). (DOI: 10.1016/j.carbon.2018.09.002) abstract

Thermal conductivity of graphene nanoplatelet/cycloaliphatic epoxy composites: Multiscale modeling, S Chinkanjanarot and JM Tomasi and JA King and GM Odegard, CARBON, 140, 653-663 (2018). (DOI: 10.1016/j.carbon.2018.09.024) abstract

Carbon nanothreads from polycyclic aromatic hydrocarbon molecules, PG Demingos and AR Muniz, CARBON, 140, 644-652 (2018). (DOI: 10.1016/j.carbon.2018.09.022) abstract

Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential, AS Sinitsa and IV Lebedeva and AM Popov and AA Knizhnik, CARBON, 140, 543-556 (2018). (DOI: 10.1016/j.carbon.2018.08.022) abstract

Molecular dynamics simulation of bubble nucleation in two-component Lennard-Jones solutions, VG Baidakov and VM Bryukhanov, CHEMICAL PHYSICS LETTERS, 713, 85-90 (2018). (DOI: 10.1016/j.cplett.2018.10.010) abstract

Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology, R Friedman and S Khalid and C Aponte-Santamaria and E Arutyunova and M Becker and KJ Boyd and M Christensen and JTS Coimbra and S Concilio and C Daday and FJ van Eerden and PA Fernandes and F Grater and D Hakobyan and A Heuer and K Karathanou and F Keller and MJ Lemieux and SJ Marrink and ER May and A Mazumdar and R Naftalin and M Pickholz and S Piotto and P Pohl and P Quinn and MJ Ramos and B Schiott and D Sengupta and L Sessa and S Vanni and T Zeppelin and V Zoni and AN Bondar and C Domene, JOURNAL OF MEMBRANE BIOLOGY, 251, 609-631 (2018). (DOI: 10.1007/s00232-018-0050-y) abstract

Trajectory Stratification of Stochastic Dynamics, AR Dinner and JC Mattingly and JOB Tempkin and B van Koten and J Weare, SIAM REVIEW, 60, 909-938 (2018). (DOI: 10.1137/16M1104329) abstract

Dissolutive flow in nanochannels: transition between plug-like and Poiseuille-like, Q Miao and QZ Yuan and YP Zhao, MICROFLUIDICS AND NANOFLUIDICS, 22, 141 (2018). (DOI: 10.1007/s10404-018-2146-1) abstract

Evolution of nano-porous structure of aluminium-magnesium alloy during multi-axial tensile deformation: Estimation of stress-strain response and dimension-less aspect ratio, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 220, 50-57 (2018). (DOI: 10.1016/j.matchemphys.2018.08.063) abstract

Investigation on mechanical performances of grain boundaries in hexagonal boron nitride sheets, QY Ding and N Ding and L Liu and N Li and CML Wu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 149, 262-272 (2018). (DOI: 10.1016/j.ijmecsci.2018.10.003) abstract

Mechanical properties of hard-soft block copolymers calculated from coarse-grained molecular dynamics models, M Zhang and ZW Cui and LC Brinson, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1552-1566 (2018). (DOI: 10.1002/polb.24742) abstract

Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces, S Blondel and DE Bernholdt and KD Hammond and BD Wirth, NUCLEAR FUSION, 58, 126034 (2018). (DOI: 10.1088/1741-4326/aae8ef) abstract

Quantifying-and-connecting-atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques, JL Priedeman and CW Rosenbrock and OK Johnson and ER Homer, ACTA MATERIALIA, 161, 431-443 (2018). (DOI: 10.1016/j.actamat.2018.09.011) abstract

Common mechanism for controlling polymorph selection during crystallization in supercooled metallic liquids, SM An and R Su and YC Hu and JB Liu and Y Yang and BX Liu and PF Guan, ACTA MATERIALIA, 161, 367-373 (2018). (DOI: 10.1016/j.actamat.2018.09.055) abstract

Thermodynamics of solid Sn and Pb-Sn liquid mixtures using molecular dynamics simulations, SA Etesami and MI Baskes and M Laradji and E Asadi, ACTA MATERIALIA, 161, 320-330 (2018). (DOI: 10.1016/j.actamat.2018.09.036) abstract

Unveiling the role of super-jogs and dislocation induced atomic- shuffling on controlling plasticity in magnesium, K Srivastava and SI Rao and JA El-Awady, ACTA MATERIALIA, 161, 182-193 (2018). (DOI: 10.1016/j.actamat.2018.09.010) abstract

Low-temperature intrinsic plasticity in silicon at small scales, A Merabet and M Texier and C Tromas and S Brochard and L Pizzagalli and L Thilly and J Rabier and A Talneau and YM Le Vaillant and O Thomas and J Godet, ACTA MATERIALIA, 161, 54-60 (2018). (DOI: 10.1016/j.actamat.2018.09.025) abstract

Amorphous nickel nanophases inducing ferromagnetism in equiatomic Ni-Ti alloy, MR Chellali and SH Nandam and S Li and MH Fawey and E Moreno- Pineda and L Velasco and T Boll and L Pastewka and R Kruk and P Gumbsch and H Hahn, ACTA MATERIALIA, 161, 47-53 (2018). (DOI: 10.1016/j.actamat.2018.09.019) abstract

Dislocation mobility and critical stresses at finite temperatures in molecular crystal cyclotetramethylene tetranitramine (beta-HMX), M Khan and A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085009 (2018). (DOI: 10.1088/1361-651X/aae7c0) abstract

Simulation and experimental investigations of thermal degradation of polystyrene under femtosecond laser ablation, YH Huang and MN Wu and CW Song and JJ Zhang and T Sun and L Jiang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 797 (2018). (DOI: 10.1007/s00339-018-2215-z) abstract

Investigating the mechanical properties of graphene and silicene and the fracture behavior of pristine and hydrogen functionalized silicene, M Vali and S Safa and D Dideban, JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 29, 20522-20529 (2018). (DOI: 10.1007/s10854-018-0189-4) abstract

Angular-dependent interatomic potential for the binary Ni-Cr system, CA Howells and Y Mishin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085008 (2018). (DOI: 10.1088/1361-651X/aae400) abstract

Characterization of radiation damage in TiO2 using molecular dynamics simulations, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085005 (2018). (DOI: 10.1088/1361-651X/aae21b) abstract

Role of compression metallization in UO2 fission-product energy cascade track: Multiscale electron-phonon analyses, WK Kim and C Melnick and JH Shim and M Kaviany, JOURNAL OF NUCLEAR MATERIALS, 511, 148-163 (2018). (DOI: 10.1016/j.jnucmat.2018.09.005) abstract

The role of hydrogen bonding in interaction energy at the interface of conductive polymers and modified graphene-based nanosheets: A reactive molecular dynamics study, G Pishehvarz and H Erfan-Niya and E Zaminpayma, COMPUTATIONAL MATERIALS SCIENCE, 155, 499-523 (2018). (DOI: 10.1016/j.commatsci.2018.08.053) abstract

Thermal-pressure effects on energy state of metallic glass Cu50Zr50, MZ Wang and HS Liu and JY Mo and Y Zhang and Z Chen and CH Yin and WM Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 493-498 (2018). (DOI: 10.1016/j.commatsci.2018.09.018) abstract

An efficient Monte Carlo algorithm for determining the minimum energy structures of metallic grain boundaries, AD Banadaki and MA Tschopp and S Patala, COMPUTATIONAL MATERIALS SCIENCE, 155, 466-475 (2018). (DOI: 10.1016/j.commatsci.2018.09.017) abstract

Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres, H Ganesan and C Teijeiro and G Sutmann, COMPUTATIONAL MATERIALS SCIENCE, 155, 439-449 (2018). (DOI: 10.1016/j.commatsci.2018.08.055) abstract

New mechanisms of helical dislocation formation via the pinch-off process near a nano-inhomogeneity, Y Cui and ZT Chen and Y Ju, COMPUTATIONAL MATERIALS SCIENCE, 155, 400-409 (2018). (DOI: 10.1016/j.commatsci.2018.08.063) abstract

Effect of precipitate orientation on the twinning deformation in magnesium alloys, HD Fan and YX Zhu and QY Wang, COMPUTATIONAL MATERIALS SCIENCE, 155, 378-382 (2018). (DOI: 10.1016/j.commatsci.2018.09.012) abstract

Anisotropy of plasticity and structural transformations under uniaxial tension of iron crystallites, KP Zolnikov and AV Korchuganov and DS Kryzhevich, COMPUTATIONAL MATERIALS SCIENCE, 155, 312-319 (2018). (DOI: 10.1016/j.commatsci.2018.09.004) abstract

Size-dependent stability of stacking fault tetrahedron in coherent twin boundary bicrystal: Comparisons among Al, Ni, Cu and Ag, LP Wu and WS Yu and SL Hu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 155, 256-265 (2018). (DOI: 10.1016/j.commatsci.2018.08.049) abstract

Morphology evolution and defect distribution in irradiated graphite from molecular dynamics, J Liu and TX Liang and WS Lai and YJ Liu, COMPUTATIONAL MATERIALS SCIENCE, 155, 246-255 (2018). (DOI: 10.1016/j.commatsci.2018.08.056) abstract

Strengthening mechanisms in nanoporous metallic glasses, XL Zhou and LQ Wang and CQ Chen, COMPUTATIONAL MATERIALS SCIENCE, 155, 151-158 (2018). (DOI: 10.1016/j.commatsci.2018.08.040) abstract

Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential, R Yan and WZ Sun and SD Ma and RL Davidchack and N Di Pasquale and QJ Zhai and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 155, 136-143 (2018). (DOI: 10.1016/j.commatsci.2018.08.035) abstract

Local atomic environment and shear banding in metallic glasses, M Tercini and RGD Veiga and A Zuniga, COMPUTATIONAL MATERIALS SCIENCE, 155, 129-135 (2018). (DOI: 10.1016/j.commatsci.2018.08.025) abstract

Atomistic simulation study on the shear behavior of Ag/MgO interface, XQ Fu and LH Liang and YG Wei, COMPUTATIONAL MATERIALS SCIENCE, 155, 116-128 (2018). (DOI: 10.1016/j.commatsci.2018.08.047) abstract

Unusual vortex-like atomic motion observed for viscoelasticity in metallic glass, XD Liu and TY Wang and YF Ye and JC Qiao and Y Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 104-111 (2018). (DOI: 10.1016/j.commatsci.2018.08.043) abstract

Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures, JL Cheng and J Luo and KS Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 92-103 (2018). (DOI: 10.1016/j.commatsci.2018.08.029) abstract

Effect of indentation speed on deformation behaviors of surface modified silicon: A molecular dynamics study, J Chen and JQ Shi and M Zhang and WX Peng and L Fang and K Sun and J Han, COMPUTATIONAL MATERIALS SCIENCE, 155, 1-10 (2018). (DOI: 10.1016/j.commatsci.2018.08.019) abstract

A molecular dynamics study of atomic configurations of dislocations accompanying twins in crystal growth of Si from melt, ZY Chang and NG Zhou and C Zhang and HY Gong and MH Lin and L Zhou, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085003 (2018). (DOI: 10.1088/1361-651X/aae330) abstract

Surface Stress Effect on Silicon Nanowire Mechanical Behavior: Size and Orientation Dependence, MN Esfahani and BE Alaca, MECHANICS OF MATERIALS, 127, 112-123 (2018). (DOI: 10.1016/j.mechmat.2018.09.004) abstract

Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations, K Xu and ZY Fan and JC Zhang and N Wei and T Ala-Nissila, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 085001 (2018). (DOI: 10.1088/1361-651X/aae180) abstract

Nanocompression of secondary particles of silica aerogel, W Gonc'lves and J Amodeo and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, SCRIPTA MATERIALIA, 157, 157-161 (2018). (DOI: 10.1016/j.scriptamat.2018.07.039) abstract

Understanding the anomalous thermal behavior of Sigma 3 grain boundaries in a variety of FCC metals, I Chesser and E Holm, SCRIPTA MATERIALIA, 157, 19-23 (2018). (DOI: 10.1016/j.scriptamat.2018.07.011) abstract

Atomistic Simulation of Mechanical Properties of Au-32 Cluster Peapod Structures: Molecular Dynamics and Density Functional Theory, M Latimi and MG Ahangari and M Jahanshahi, JOURNAL OF ENGINEERING MECHANICS, 144, 04018110 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001541) abstract

Stress-induced hydrogen self-trapping in tungsten, RD Smirnov and SI Krasheninnikov, NUCLEAR FUSION, 58, 126016 (2018). (DOI: 10.1088/1741-4326/aae2c7) abstract

Size distribution of pores in metal melts at non-equilibrium cavitation and further stretching, and similarity with the spall fracture of solids, PN Mayer and AE Mayer, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 643-657 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.08.053) abstract

Development and validation of a meshless 3D material point method for simulating the micro-milling process, S Leroch and SJ Eder and G Ganzenmuller and LJS Murillo and MR Ripoll, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 262, 449-458 (2018). (DOI: 10.1016/j.jmatprotec.2018.07.013) abstract

Cryoprotective mechanism of using Ficoll for cell cryopreservation at non-cryogenic temperatures: A molecular dynamics study, YJ Mao and X Han and YW Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 319-325 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.06.142) abstract

A three-dimensional phonon energy transport model based on the non dimensional lattice Boltzmann method, Y Su and JH Davidson, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 303-318 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.06.148) abstract

Molecular dynamics simulation of carbon nanotube-enhanced laser-induced explosive boiling on a free surface of an ultrathin liquid film, YZ Tang and Y He and LX Ma and XG Zhang and J Xue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 127, 237-243 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.06.152) abstract

Molecular dynamics simulations of the rheological properties of graphene-PAO nanofluids, LP Wu and LM Keer and J Lu and BY Song and L Gu, JOURNAL OF MATERIALS SCIENCE, 53, 15969-15976 (2018). (DOI: 10.1007/s10853-018-2756-8) abstract

Greater diffusion rate of carbon atoms from nonlinear migration in micro-cell and spatially heterogeneous stable states in FCC iron, J Wang and Q Tao and LM Fu and W Lai and CJ Shen and Z Sun and AD Shan, JOURNAL OF MATERIALS SCIENCE, 53, 15952-15968 (2018). (DOI: 10.1007/s10853-018-2755-9) abstract

Molecular Dynamics Simulation Study of Mechanical Effects of Lubrication on a Nanoscale Contact Process, S Stephan and MP Lautenschlaeger and IA Alhafez and MT Horsch and HM Urbassek and H Hasse, TRIBOLOGY LETTERS, 66, 126 (2018). (DOI: 10.1007/s11249-018-1076-0) abstract

An efficient high-throughput grafting procedure for enhancing carbon fiber-to-matrix interactions in composites, DJ Eyckens and F Stojcevski and A Hendlmeier and CL Arnold and JD Randall and MD Perus and L Servinis and TR Gengenbach and B Demir and TR Walsh and LC Henderson, CHEMICAL ENGINEERING JOURNAL, 353, 373-380 (2018). (DOI: 10.1016/j.cej.2018.07.133) abstract

Colossal grain growth yields single-crystal metal foils by contact-free annealing, S Jin and M Huang and Y Kwon and LN Zhang and BW Li and S Oh and JC Dong and D Luo and M Biswal and BV Cunning and PV Bakharev and I Moon and WJ Yoo and DC Camacho-Mojica and YJ Kim and SH Lee and B Wang and WK Seong and M Saxena and F Ding and HJ Shin and RS Ruoff, SCIENCE, 362, 1021-+ (2018). (DOI: 10.1126/science.aao3373) abstract

Investigating bio-rejuvenation mechanisms in asphalt binder via laboratory experiments and molecular dynamics simulation, M Zadshir and DJ Oldham and S Hosseinnezhad and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 190, 392-402 (2018). (DOI: 10.1016/j.conbuildmat.2018.09.137) abstract

Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations, A Sam and R Hartkamp and SK Kannam and SP Sathian, NANOTECHNOLOGY, 29, 485404 (2018). (DOI: 10.1088/1361-6528/aae0bd) abstract

Role of Molecular Disorder on the Reactivity of RDX, M Sakano and B Hamilton and MM Islam and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 27032-27043 (2018). (DOI: 10.1021/acs.jpcc.8b06509) abstract

Thermal fluctuations of dislocations reveal the interplay between their core energy and long-range elasticity, PA Geslin and D Rodney, PHYSICAL REVIEW B, 98, 174115 (2018). (DOI: 10.1103/PhysRevB.98.174115) abstract

Structure and dynamics of water confined in nanoporous carbon, YZ He and K Nomura and RK Kalia and A Nakano and P Vashishta, PHYSICAL REVIEW MATERIALS, 2, 115605 (2018). (DOI: 10.1103/PhysRevMaterials.2.115605) abstract

Could Mesophases Play a Role in the Nucleation and Polymorph Selection of Zeolites?, A Kumar and AH Nguyen and R Okumu and TD Shepherd and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 16071-16086 (2018). (DOI: 10.1021/jacs.8b06664) abstract

Surface compressive and softening effect on deformation mode transition in Ni-Nb metallic glassy thin films: A molecular dynamics study, LY Chen and QP Cao and H Zhang and XD Wang and DX Zhang and JZ Jiang, JOURNAL OF APPLIED PHYSICS, 124, 205304 (2018). (DOI: 10.1063/1.5061726) abstract

Tension-Induced Nematic Phase Separation in Bidisperse Homopolymer Melts, WL Zhang and RG Larson, ACS CENTRAL SCIENCE, 4, 1545-1550 (2018). (DOI: 10.1021/acscentsci.8b00651) abstract

Rolling Dynamics of Nanoscale Elastic Shells Driven by Active Particles, Y Tian and HY Liang and AV Dobrynin, ACS CENTRAL SCIENCE, 4, 1537-1544 (2018). (DOI: 10.1021/acscentsci.8b00632) abstract

Topologically close-packed characteristic of amorphous tantalum, ZZ Wu and YF Mo and L Lang and AB Yu and Q Xie and RS Liu and Z Tian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28088-28104 (2018). (DOI: 10.1039/c8cp05897k) abstract

Shock wave propagation, plasticity, and void collapse in open-cell nanoporous Ta, JF Tang and JC Xiao and L Deng and W Li and XM Zhang and L Wang and SF Xiao and HQ Deng and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 28039-28048 (2018). (DOI: 10.1039/c8cp05126g) abstract

Alternating electric field-induced ion current rectification and electroosmotic pump in ultranarrow charged carbon nanocones, W Li and WS Wang and QG Hou and YG Yan and CL Dai and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27910-27916 (2018). (DOI: 10.1039/c8cp05285a) abstract

Dynamical insights into the mechanism of a droplet detachment from a fiber, N Ojaghlou and HV Tafreshi and D Bratko and A Luzar, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01257a) abstract

Mechanics and nanovoid nucleation dynamics: effects of polar functionality in glassy polymer networks, RM Elder and TR Long and ED Bain and JL Lenhart and TW Sirk, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01483c) abstract

Moire-templated strain patterning in transition-metal dichalcogenides and application in twisted bilayer MoS2, SZ Zhu and HT Johnson, NANOSCALE, 10, 20689-20701 (2018). (DOI: 10.1039/c8nr06269b) abstract

Length-dependent dual-mechanism-controlled failure modes in silver penta-twinned nanowires, TS Liang and DJ Zhou and ZH Wu and PP Shi and XY Chen, NANOSCALE, 10, 20565-20577 (2018). (DOI: 10.1039/c8nr03507e) abstract

Molecular Simulation of Thermoplastic Polyurethanes under Large Compressive Deformation, SZ Zhu and N Lempesis and PJ In't Veld and GC Rutledge, MACROMOLECULES, 51, 9306-9316 (2018). (DOI: 10.1021/acs.macromol.8b01922) abstract

Correlation between Ionic Mobility and Microstructure in Block Copolymers. A Coarse-Grained Modeling Study, MS Alshammasi and FA Escobedo, MACROMOLECULES, 51, 9213-9221 (2018). (DOI: 10.1021/acs.macromol.8b01488) abstract

Shear band broadening in simulated glasses, DD Alix-Williams and ML Falk, PHYSICAL REVIEW E, 98, 053002 (2018). (DOI: 10.1103/PhysRevE.98.053002) abstract

Droplets on Slippery Lubricant-Infused Porous Surfaces: A Macroscale to Nanoscale Perspective, QN Pham and SW Zhang and K Montazeri and Y Won, LANGMUIR, 34, 14439-14447 (2018). (DOI: 10.1021/acs.langmuir.8b02765) abstract

Nanoscale Study of Bubble Nucleation on a Cavity Substrate Using Molecular Dynamics Simulation, YJ Chen and JF Li and B Yu and DL Sun and Y Zou and DX Han, LANGMUIR, 34, 14234-14248 (2018). (DOI: 10.1021/acs.langmuir.8b03044) abstract

Heterogeneity governs diameter-dependent toughness and strength in SiC nanowires, F Elahi and L Ma and ZM Hossain, PHYSICAL REVIEW B, 98, 174111 (2018). (DOI: 10.1103/PhysRevB.98.174111) abstract

Quasidiscontinuous change of the density correlation length at the fragile-to-strong transition in a bulk-metallic-glass forming melt, SV Sukhomlinov and MH Muser, PHYSICAL REVIEW MATERIALS, 2, 115604 (2018). (DOI: 10.1103/PhysRevMaterials.2.115604) abstract

Geometries of edge and mixed dislocations in bcc Fe from first- principles calculations, MR Fellinger and AMZ Tan and LG Hector and DR Trinkle, PHYSICAL REVIEW MATERIALS, 2, 113605 (2018). (DOI: 10.1103/PhysRevMaterials.2.113605) abstract

A machine learning approach to model solute grain boundary segregation, L Huber and R Hadian and B Grabowski and J Neugebauer, NPJ COMPUTATIONAL MATERIALS, 4, 64 (2018). (DOI: 10.1038/s41524-018-0122-7) abstract

Energy landscape underlying spontaneous insertion and folding of an alpha-helical transmembrane protein into a bilayer, W Lu and NP Schafer and PG Wolynes, NATURE COMMUNICATIONS, 9, 4949 (2018). (DOI: 10.1038/s41467-018-07320-9) abstract

Mechanics of the folding of a nanotube, M Li and H Li and F Li and Z Kang and X Meng, NANOTECHNOLOGY, 29, 475602 (2018). (DOI: 10.1088/1361-6528/aaddc3) abstract

Influence of Chain Length and Branching on the Structure of Functionalized Gold Nanoparticles, AK Giri and E Spohr, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26739-26747 (2018). (DOI: 10.1021/acs.jpcc.8b08590) abstract

Nanoscale Two-Phase Flow of Methane and Water in Shale Inorganic Matrix, B Liu and C Qi and XB Zhao and GL Teng and L Zhao and HX Zheng and KY Zhan and JQ Shi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26671-26679 (2018). (DOI: 10.1021/acs.jpcc.8b06780) abstract

Dissipative Particle Dynamics Simulation on Vesicles Self-Assembly Controlled by Terminal Groups, MH Wang and S Pei and TM Fang and YG Yan and JF Xu and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10607-10614 (2018). (DOI: 10.1021/acs.jpcb.8b07567) abstract

Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes, P Ray and A Balducci and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10535-10547 (2018). (DOI: 10.1021/acs.jpcb.8b06022) abstract

Graphene Nanoribbons with Atomically Sharp Edges Produced by AFM Induced Self-Folding, JS Chang and S Kim and HJ Sung and J Yeon and KJ Chang and XQ Li and S Kim, SMALL, 14, 1803386 (2018). (DOI: 10.1002/smll.201803386) abstract

Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study, GJ Xu and H Wang, MOLECULAR SIMULATION, 44, 1433-1443 (2018). (DOI: 10.1080/08927022.2018.1515483) abstract

Analysis of deformation behaviour of Al-Ni-Co thin film coated aluminium during nano-indentation: a molecular dynamics study, KV Reddy and S Pal, MOLECULAR SIMULATION, 44, 1393-1401 (2018). (DOI: 10.1080/08927022.2018.1511904) abstract

Molecular dynamics study of deformation mechanisms of poly(vinyl alcohol) hydrogel, LX Shi and Q Han, MOLECULAR SIMULATION, 44, 1363-1370 (2018). (DOI: 10.1080/08927022.2018.1506120) abstract

Boundary Lubrication Mechanisms for High-Performance Friction Modifiers, XL He and J Lu and M Desanker and AM Invergo and TL Lohr and N Ren and FE Lockwood and TJ Marks and YW Chung and QJ Wang, ACS APPLIED MATERIALS & INTERFACES, 10, 40203-40211 (2018). (DOI: 10.1021/acsami.8b11075) abstract

Magnetization and microstructures of dipolar soft sphere ferrofluid under shear flow: A non-equilibrium molecular dynamics study, Q Liu and MF Daqaq and G Li, JOURNAL OF APPLIED PHYSICS, 124, 195109 (2018). (DOI: 10.1063/1.5051437) abstract

Molecular layers in thin supported films exhibit the same scaling as the bulk between slow relaxation and vibrational dynamics, M Becchi and A Giuntoli and D Leporini, SOFT MATTER, 14, 8814-8820 (2018). (DOI: 10.1039/c8sm01891j) abstract

The excess electron in polymer nanocomposites, F Saiz and N Quirke, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27528-27538 (2018). (DOI: 10.1039/c8cp04741c) abstract

Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems, E Basurto and C Haro-Perez and CA Vargas and G Odriozola, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27490-27500 (2018). (DOI: 10.1039/c8cp03727b) abstract

Independence between friction and velocity distribution in fluids subjected to severe shearing and confinement, A Porras-Vazquez and L Martinie and P Vergne and N Fillot, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27280-27293 (2018). (DOI: 10.1039/c8cp04620d) abstract

Vapor phase synthesized poly(3,4-ethylenedioxy- thiophene)-trifluoromethanesulfonate as a transparent conductor material, R Brooke and JF Franco-Gonzalez and K Wijeratne and E Pavlopoulou and D Galliani and XJ Liu and R Valiollahi and IV Zozoulenko and X Crispin, JOURNAL OF MATERIALS CHEMISTRY A, 6, 21304-21312 (2018). (DOI: 10.1039/c8ta04744h) abstract

Unusual conformations of semiflexible ring polymers confined in two parallel surfaces, XL Zhou and L Liu and JM Chen and LX Zhang, POLYMER, 157, 180-189 (2018). (DOI: 10.1016/j.polymer.2018.10.039) abstract

Water desorption from rapidly-heated metal oxide surfaces-first principles, molecular dynamics, and the Temkin isotherm, JMD Lane and K Leung and AP Thompson and ME Cuneo, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 465002 (2018). (DOI: 10.1088/1361-648X/aae4af) abstract

Evaporation of Water on Suspended Graphene: Suppressing the Effect of Physically Heterogeneous Surfaces, M Foroutan and SM Fatemi and F Esmaeilian and VF Naein, LANGMUIR, 34, 14085-14095 (2018). (DOI: 10.1021/acs.langmuir.8b03120) abstract

Role of disconnections in mobility of the austenite-ferrite interphase boundary in Fe, PK Tripathi and SK Maurya and S Bhowmick, PHYSICAL REVIEW MATERIALS, 2, 113403 (2018). (DOI: 10.1103/PhysRevMaterials.2.113403) abstract

A Dynamically Stabilized Single-Nickel Electrocatalyst for Selective Reduction of Oxygen to Hydrogen Peroxide, TT Wang and ZM Zeng and LY Cao and Z Li and XF Hu and B An and C Wang and WB Lin, CHEMISTRY-A EUROPEAN JOURNAL, 24, 17011-17018 (2018). (DOI: 10.1002/chem.201804312) abstract

Shockwave generates < 100 > dislocation loops in bcc iron, Q Peng and FJ Meng and YZ Yang and CY Lu and HQ Deng and LM Wang and S De and F Gao, NATURE COMMUNICATIONS, 9, 4880 (2018). (DOI: 10.1038/s41467-018-07102-3) abstract

A reliable approach for calculating thermophysical properties of liquid using molecular dynamics simulations, SA Mirmohammadi and LM Shen and YX Gan, CHEMICAL PHYSICS LETTERS, 712, 44-53 (2018). (DOI: 10.1016/j.cplett.2018.09.048) abstract

Overlap of swift heavy ion tracks in Al2O3, RA Rymzhanov and N Medvedev and AE Volkov and JH O'Connell and VA Skuratov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 435, 121-125 (2018). (DOI: 10.1016/j.nimb.2017.11.014) abstract

Molecular dynamics and density functional study of the structure of hairy particles at a hard wall, M Borowko and W Rzysko and S Sokolowski and O Pizio, JOURNAL OF MOLECULAR LIQUIDS, 270, 191-202 (2018). (DOI: 10.1016/j.molliq.2017.11.146) abstract

Molecular Dynamics Simulations of Aluminum Foams under Tension: Influence of Oxidation, N Gunkelmann and EM Bringa and Y Rosandi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 26243-26250 (2018). (DOI: 10.1021/acs.jpcc.8b07146) abstract

Enhancing and Impeding Heterogeneous Ice Nucleation through Nanogrooves, C Li and R Tao and S Luo and X Gao and K Zhang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25992-25998 (2018). (DOI: 10.1021/acs.jpcc.8b07779) abstract

Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na- Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior, PA Aparicio and JA Dawson and MS Islam and NH de Leeuw, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25829-25836 (2018). (DOI: 10.1021/acs.jpcc.8b07797) abstract

Accuracy, Transferability, and Efficiency of Coarse-Grained Models of Molecular Liquids, MG Guenza and M Dinpajooh and J McCarty and IY Lyubimov, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10257-10278 (2018). (DOI: 10.1021/acs.jpcb.8b06687) abstract

Polymer Simulations of Heteromorphic Chromatin Predict the 3D Folding of Complex Genomic Loci, A Buckle and CA Brackley and S Boyle and D Marenduzzo and N Gilbert, MOLECULAR CELL, 72, 786-+ (2018). (DOI: 10.1016/j.molcel.2018.09.016) abstract

Molecular Dynamics Studies on Pressure-Induced Structural Change of Poly(4-methyl-1-pentene) Melts, K Hagita and Y Senda, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 87, 114803 (2018). (DOI: 10.7566/JPSJ.87.114803) abstract

Dynamic mechanical behaviors of calcium silicate hydrate under shock compression loading using molecular dynamics simulation, WH Lin and C Zhang and J Fu and H Xin, JOURNAL OF NON-CRYSTALLINE SOLIDS, 500, 482-486 (2018). (DOI: 10.1016/j.jnoncrysol.2018.09.007) abstract

Variation of glass transition temperature of Al90Sm10 metallic glass under pressurized cooling, S Mishra and S Pal, JOURNAL OF NON- CRYSTALLINE SOLIDS, 500, 249-259 (2018). (DOI: 10.1016/j.jnoncrysol.2018.08.006) abstract

Molecular dynamics simulations of P2O5-Fe2O3-FeO-Na2O glasses, P Goj and P Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 500, 70-77 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.018) abstract

Structural transformations and mechanical properties of porous glasses under compressive loading, NV Priezjev and MA Makeev, JOURNAL OF NON- CRYSTALLINE SOLIDS, 500, 1-10 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.008) abstract

Understanding membrane fouling by oil-in-water emulsion via experiments and molecular dynamics simulations, MB Tanis-Kanbur and S Velioglu and HJ Tanudjaja and X Hu and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 566, 140-150 (2018). (DOI: 10.1016/j.memsci.2018.08.067) abstract

Polyamides with phosphaphenanthrene skeleton and substituted triphenylamine for gas separation membranes, V Padmanabhan, JOURNAL OF MEMBRANE SCIENCE, 566, 129-139 (2018). (DOI: 10.1016/j.memsci.2018.08.064) abstract

Rejuvenation by weakening the medium range order in Zr46Cu46Al8 metallic glass with pressure preloading: A molecular dynamics simulation study, SD Feng and KC Chan and L Zhao and SP Pan and L Qi and LM Wang and RP Liu, MATERIALS & DESIGN, 158, 248-255 (2018). (DOI: 10.1016/j.matdes.2018.08.040) abstract

Reduction of thermal conductivity in silicene nanomesh: insights from coherent and incoherent phonon transport, L Cui and SQ Shi and Z Li and GS Wei and XZ Du, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27169-27175 (2018). (DOI: 10.1039/c8cp03993c) abstract

Mechanistic understanding of intergranular cracking in NCM cathode material: mesoscale simulation with three-dimensional microstructure, K Min and E Cho, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 27115-27124 (2018). (DOI: 10.1039/c8cp04927k) abstract

Role of Associative Charging in the Entropy-Energy Balance of Polyelectrolyte Complexes, VS Rathee and H Sidky and BJ Sikora and JK Whitmer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 15319-15328 (2018). (DOI: 10.1021/jacs.8b08649) abstract

Plastic deformation of a permanently bonded network: Stress relaxation by pleats, S Ganguly and D Das and J Horbach and P Sollich and S Karmakar and S Sengupta, JOURNAL OF CHEMICAL PHYSICS, 149, 184503 (2018). (DOI: 10.1063/1.5051312) abstract

Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification, H Droghetti and I Pagonabarraga and P Carbone and P Asinari and D Marchisio, JOURNAL OF CHEMICAL PHYSICS, 149, 184903 (2018). (DOI: 10.1063/1.5049641) abstract

Compression and shear behavior of ultrathin coated nanoporous gold: A molecular dynamics study, YO Yildiz and M Kirca, JOURNAL OF APPLIED PHYSICS, 124, 184301 (2018). (DOI: 10.1063/1.5041340) abstract

In situ formation of spherical MoS2 nanoparticles for ultra-low friction, KM Hou and MM Han and XH Liu and JQ Wang and YZ He and SR Yang, NANOSCALE, 10, 19979-19986 (2018). (DOI: 10.1039/c8nr06503a) abstract

Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance, XJ Liu and JF Gao and G Zhang and YW Zhang, NANOSCALE, 10, 19854-19862 (2018). (DOI: 10.1039/c8nr06110f) abstract

Molecular dynamics of partially confined Lennard-Jones gases: Velocity autocorrelation function, mean squared displacement, and collective excitations, K Ghosh and CV Krishnamurthy, PHYSICAL REVIEW E, 98, 052115 (2018). (DOI: 10.1103/PhysRevE.98.052115) abstract

Parameter-free predictions of the viscoelastic response of glassy polymers from non-affine lattice dynamics, VV Palyulin and C Ness and R Milkus and RM Elder and TW Sirk and A Zaccone, SOFT MATTER, 14, 8475-8482 (2018). (DOI: 10.1039/c8sm01468j) abstract

Asymmetric alloy formation at the Fe-on-Ti and Ti-on-Fe interfaces, J Balogh and P Sule and L Bujdoso and ZE Horvath and D Kaptas and A Kovacs and DG Merkel and A Nakanishi and S Sajti and L Bottyan, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 455001 (2018). (DOI: 10.1088/1361-648X/aae508) abstract

Morphological Response of a Spherical Polyelectrolyte Brush to Solvent Quality and Electrostatic Interaction Strength, QH Hao and G Xia and B Miao and HG Tan and XH Niu and LY Liu, MACROMOLECULES, 51, 8513-8521 (2018). (DOI: 10.1021/acs.macromol.8b01466) abstract

Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers, FD Tsourtou and SD Peroukidis and LD Peristeras and VG Mavrantzas, MACROMOLECULES, 51, 8406-8423 (2018). (DOI: 10.1021/acs.macromol.8b01344) abstract

Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, LH Chen and R Batra and R Ranganathan and G Sotzing and Y Cao and R Ramprasad, CHEMISTRY OF MATERIALS, 30, 7699-7706 (2018). (DOI: 10.1021/acs.chemmater.8b02997) abstract

Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations, A Obliger and PL Valdenaire and N Capit and FJ Ulm and RJM Pellenq and JM Leyssale, LANGMUIR, 34, 13766-13780 (2018). (DOI: 10.1021/acs.langmuir.8b02534) abstract

Molecular Simulation of MoS2 Exfoliation, GQ Zhou and P Rajak and S Susarla and PM Ajayan and RK Kalia and A Nakano and P Vashishta, SCIENTIFIC REPORTS, 8, 16761 (2018). (DOI: 10.1038/s41598-018-35008-z) abstract

Physical foundation and consistent formulation of atomic-level fluxes in transport processes, YP Chen and A Diaz, PHYSICAL REVIEW E, 98, 052113 (2018). (DOI: 10.1103/PhysRevE.98.052113) abstract

Adsorption of Organic Molecules on Onion-like Carbons: Insights on the Formation of Interstellar Hydrocarbons, HA Qi and S Picaud and M Devel and EW Liang and Z Wang, ASTROPHYSICAL JOURNAL, 867, 133 (2018). (DOI: 10.3847/1538-4357/aae4e4) abstract

Thermal transport crossover from crystalline to partial-crystalline partial-liquid state, YG Zhou and SY Xiong and XL Zhang and S Volz and M Hu, NATURE COMMUNICATIONS, 9, 4712 (2018). (DOI: 10.1038/s41467-018-07027-x) abstract

Mechanism behind the Unusually High Conductivities of High Concentrated Sodium Ion Glyme-Based Electrolytes, SRG Kankanamge and K Li and KD Fulfer and P Du and R Jorn and R Kumar and DG Kuroda, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25237-25246 (2018). (DOI: 10.1021/acs.jpcc.8b06991) abstract

Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions, Q Mao and DY Hou and KH Luo and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 8701-8708 (2018). (DOI: 10.1021/acs.jpca.8b07102) abstract

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations, M Hellstrom and M Ceriotti and J Behler, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 10158-10171 (2018). (DOI: 10.1021/acs.jpcb.8b06433) abstract

Twinning-assisted void initiation and crack evolution in Cu thin film: An in situ TEM and molecular dynamics study, ZD Kou and YQ Yang and LX Yang and B Huang and X Luo, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 737, 336-340 (2018). (DOI: 10.1016/j.msea.2018.09.069) abstract

Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids, JH Tong and YD Guo and F Huo and XD Xie and HY He and N von Solms and XD Liang and SJ Zhang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 15206-15215 (2018). (DOI: 10.1021/acs.iecr.8b03665) abstract

Grain Boundary Softening: A Potential Mechanism for Lithium Metal Penetration through Stiff Solid Electrolytes, S Yu and DJ Siegel, ACS APPLIED MATERIALS & INTERFACES, 10, 38151-38158 (2018). (DOI: 10.1021/acsami.8b17223) abstract

The quantum mechanics-based polarizable force field for water simulations, S Naserifar and WA Goddard, JOURNAL OF CHEMICAL PHYSICS, 149, 174502 (2018). (DOI: 10.1063/1.5042658) abstract

Growth of beryllium thin films on beryllium (0001) surface: Influence of incident energy and incident angle by molecular dynamics simulation, XG Zhu and YP Lu, JOURNAL OF APPLIED PHYSICS, 124, 175304 (2018). (DOI: 10.1063/1.5051716) abstract

Investigation of Si/3C-SiC interface properties using classical molecular dynamics, A Samanta and I Grinberg, JOURNAL OF APPLIED PHYSICS, 124, 175110 (2018). (DOI: 10.1063/1.5042203) abstract

Identifying structural changes with unsupervised machine learning methods, N Walker and KM Tam and B Novak and M Jarrell, PHYSICAL REVIEW E, 98, 053305 (2018). (DOI: 10.1103/PhysRevE.98.053305) abstract

Effect of shape and friction on the packing and flow of granular materials, KM Salerno and DS Bolintineanu and GS Grest and JB Lechman and SJ Plimpton and I Srivastava and LE Silbert, PHYSICAL REVIEW E, 98, 050901 (2018). (DOI: 10.1103/PhysRevE.98.050901) abstract

A nanoscale study of the negative strain rate dependency of the strength of metallic glasses by molecular dynamics simulations, LQ Yang and JT Fan and VB Nam and T Rabczuk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26552-26557 (2018). (DOI: 10.1039/c8cp05557b) abstract

Surface morphologies of spherical polyelectrolyte brushes induced by trivalent salt ions, QH Hao and G Xia and HG Tan and EQ Chen and S Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26542-26551 (2018). (DOI: 10.1039/c8cp04235g) abstract

Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances, RC Dutta and SK Bhatia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 26386-26395 (2018). (DOI: 10.1039/c8cp05834b) abstract

Solvothermal liquefaction of alkali lignin to obtain a high yield of aromatic monomers while suppressing solvent consumption, A Riaz and D Verma and H Zeb and JH Lee and JC Kim and SK Kwak and J Kim, GREEN CHEMISTRY, 20, 4957-4974 (2018). (DOI: 10.1039/c8gc02460j) abstract

Molecular simulation of the high temperature phase behaviour of alpha- unsubstituted sexithiophene, FD Tsourtou and EN Skountzos and SD Peroukidis and VG Mavrantzas, SOFT MATTER, 14 (2018). (DOI: 10.1039/c8sm01492b) abstract

Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds, ZY Dai and LL Shi and LH Lu and YH Sun and XH Lu, LANGMUIR, 34, 13449-13458 (2018). (DOI: 10.1021/acs.langmuir.8b02527) abstract

Implicit glass model for simulation of crystal nucleation for glass- ceramics, ME McKenzie and S Goyal and T Loeffler and L Cai and I Dutta and DE Baker and JC Mauro, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 59 (2018). (DOI: 10.1038/s41524-018-0116-5) abstract

Dynamic magnetic response of a ferrofluid in a static uniform magnetic field, TM Batrudinov and YE Nekhoroshkova and EI Paramonov and VS Zverev and EA Elfimova and AO Ivanov and PJ Camp, PHYSICAL REVIEW E, 98, 052602 (2018). (DOI: 10.1103/PhysRevE.98.052602) abstract

Mechanics of disordered auxetic metamaterials, M Hanifpour and CF Petersen and MJ Alava and S Zapperi, EUROPEAN PHYSICAL JOURNAL B, 91, 271 (2018). (DOI: 10.1140/epjb/e2018-90073-1) abstract

Size effect of thermal conductivity in monolayer graphene, RX Su and X Zhang, APPLIED THERMAL ENGINEERING, 144, 488-494 (2018). (DOI: 10.1016/j.applthermaleng.2018.08.062) abstract

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems, XWW Zhou and ME Foster and RB Sills, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2420-2431 (2018). (DOI: 10.1002/jcc.25573) abstract

Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface, LH Chen and YA Guo and ZJ Xu and XN Yang, CHEMPHYSCHEM, 19, 2954-2960 (2018). (DOI: 10.1002/cphc.201800428) abstract

Ultrafast Pulsed Laser Induced Nanocrystal Transformation in Colloidal Plasmonic Vesicles, MR Karim and XY Li and PY Kang and J Randrianalisoa and D Ranathunga and S Nielsen and ZP Qin and D Qian, ADVANCED OPTICAL MATERIALS, 6, 1800726 (2018). (DOI: 10.1002/adom.201800726) abstract

Abnormal grain coarsening mechanism in conical nickel, QH Fang and L Li and X Wang and J Li and L Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 768, 613-617 (2018). (DOI: 10.1016/j.jallcom.2018.07.270) abstract

Elastic and failure properties of carbon nanocones using molecular dynamics simulation, A Narjabadifam and F Vakili-Tahami and M Zehsaz, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 26, 777-789 (2018). (DOI: 10.1080/1536383X.2018.1500462) abstract

Influence of confinement on flow and lubrication properties of a salt model ionic liquid investigated with molecular dynamics, M Dasic and I Stankovic and K Gkagkas, EUROPEAN PHYSICAL JOURNAL E, 41, 130 (2018). (DOI: 10.1140/epje/i2018-11740-6) abstract

Moire Valleytronics: Realizing Dense Arrays of Topological Helical Channels, C Hu and V Michaud-Rioux and W Yao and H Guo, PHYSICAL REVIEW LETTERS, 121, 186403 (2018). (DOI: 10.1103/PhysRevLett.121.186403) abstract

Boson Peak Decouples from Elasticity in Glasses with Low Connectivity, A Giuntoli and D Leporini, PHYSICAL REVIEW LETTERS, 121, 185502 (2018). (DOI: 10.1103/PhysRevLett.121.185502) abstract

Local atomic structures of amorphous Pd80Si20 alloys and their configuration heredity in the rapid solidification, YH Deng and DD Wen and Y Li and J Liu and P Peng, PHILOSOPHICAL MAGAZINE, 98, 2861-2877 (2018). (DOI: 10.1080/14786435.2018.1510188) abstract

Creating a Coating from a Titanium-Aluminum Intermetallic Compound By the Cold Spray Technology, SP Kiselev and NS Ryashin and EA Maksimovskii and VP Kiselev and SV Klinkov and VF Kosarev and AA Filippov and VS Shikalov, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 59, 1126-1135 (2018). (DOI: 10.1134/S0021894418060196) abstract

Translocation of Charged Polymers through a Nanopore in Monovalent and Divalent Salt Solutions: A Scaling Study Exploring over the Entire Driving Force Regimes, PY Hsiao, POLYMERS, 10, 1229 (2018). (DOI: 10.3390/polym10111229) abstract

Thinning Approximation for Calculating Two-Dimensional Scattering Patterns in Dissipative Particle Dynamics Simulations under Shear Flow, K Hagita and T Murashima and N Iwaoka, POLYMERS, 10, 1224 (2018). (DOI: 10.3390/polym10111224) abstract

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations, DP Dong and WW Zhang and A Barnett and JB Lu and ACT van Duin and V Molinero and D Bedrov, POLYMERS, 10, 1289 (2018). (DOI: 10.3390/polym10111289) abstract

Surface modification of materials using laser-oriented nanostructuring, NV Kamanina and SV Likhomanova and YA Zubtsova and PV Kuzhakov and MA Zimnukhov and PY Vasil'ev and VI Studenov, JOURNAL OF OPTICAL TECHNOLOGY, 85, 722-728 (2018). (DOI: 10.1364/JOT.85.000722) abstract

Anisotropic evolution of damaged carbons of a mechanically polished diamond surface in low-temperature annealing, X Cheng and WJ Zong, DIAMOND AND RELATED MATERIALS, 90, 7-17 (2018). (DOI: 10.1016/j.diamond.2018.09.028) abstract

Molecular Dynamics Simulation of Primary Damage in beta-Li2TiO3, M Suhail and B Puliyeri and P Chaudhuri and R Annabattula and N Swaminathan, FUSION ENGINEERING AND DESIGN, 136, 914-919 (2018). (DOI: 10.1016/j.fusengdes.2018.04.035) abstract

A molecular dynamics study on the biased propagation of intergranular fracture found in copper STGB, H Chung and M Cho, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 5351-5361 (2018). (DOI: 10.1007/s12206-018-1034-7) abstract

Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential, WS Ko and DH Kim and YJ Kwon and MH Lee, METALS, 8, 900 (2018). (DOI: 10.3390/met8110900) abstract

Phase Transformation, Twinning, and Detwinning of NiTi Shape-Memory Alloy Subject to a Shock Wave Based on Molecular-Dynamics Simulation, M Wang and SY Jiang and YQ Zhang, MATERIALS, 11, 2334 (2018). (DOI: 10.3390/ma11112334) abstract

Graphene Foam: Hole-Flake Network for Uniaxial Supercompression and Recovery Behavior, DX Pan and C Wang and XJ Wang, ACS NANO, 12, 11491-11502 (2018). (DOI: 10.1021/acsnano.8b06558) abstract

van der Waals Graphene Kirigami Heterostructure for Strain-Controlled Therma Transparency, Y Gao and BX Xu, ACS NANO, 12, 11254-11262 (2018). (DOI: 10.1021/acsnano.8b05868) abstract

Computational and Experimental Investigation of Janus-like Monolayers on Ultrasmall Noble Metal Nanoparticles, SN Merz and ZJ Farrell and J Pearring and E Hoover and M Kester and SA Egorov and DL Green and KH DuBay, ACS NANO, 12, 11031-11040 (2018). (DOI: 10.1021/acsnano.8b05188) abstract

An evaluation of the failure modes transition and the Christensen ductile/brittle failure theory using molecular dynamics, R Christensen and Z Li and HJ Gao, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20180361 (2018). (DOI: 10.1098/rspa.2018.0361) abstract

Oscillating Electric Field Effects on Adsorption of the Methane-Water System on Kaolinite Surface, YD Wang and B Liao and ZY Kong and ZG Sun and L Qiu and DS Wang, ENERGY & FUELS, 32, 11440-11451 (2018). (DOI: 10.1021/acs.energyfuels.8b02961) abstract

Molecular Dynamics Simulations of the Crystallization Process of n-Alkane Mixtures and the Resulting Thermal Conductivity, Y Zeng and JM Khodadadi, ENERGY & FUELS, 32, 11253-11260 (2018). (DOI: 10.1021/acs.energyfuels.8b02500) abstract

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study, P Sestak and M Friak and D Holec and M Vsianska and M Sob, NANOMATERIALS, 8, 873 (2018). (DOI: 10.3390/nano8110873) abstract

Hydration Thermodynamics of Non-Polar Aromatic Hydrocarbons: Comparison of Implicit and Explicit Solvation Models, H Lee and HK Lim and H Kim, MOLECULES, 23, 2927 (2018). (DOI: 10.3390/molecules23112927) abstract

Thermal Vibration-Induced Rotation of Nano-Wheel: A Molecular Dynamics Study, HY Duan and J Shi and K Cai and QH Qin, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 19, 3513 (2018). (DOI: 10.3390/ijms19113513) abstract

Molecular dynamics simulations of single grain pure aluminum in a vice fixture for nanomanufacturing applications, DR Garcia and ZB Zhang and BS Linke and HM Urbassek, CIRP JOURNAL OF MANUFACTURING SCIENCE AND TECHNOLOGY, 23, 91-97 (2018). (DOI: 10.1016/j.cirpj.2018.07.005) abstract

Adhesion Behavior between Multilayer Graphene and Semiconductor Substrates, Q Zhang and X Ma and YL Zhao, APPLIED SCIENCES-BASEL, 8, 2107 (2018). (DOI: 10.3390/app8112107) abstract

Bilayer MoS2 quantum dots with tunable magnetism and spin, HP Yang and WG Ouyang and XX Yan and ZC Li and R Yu and WJ Yuan and J Luo and J Zhu, AIP ADVANCES, 8, 115103 (2018). (DOI: 10.1063/1.5045531) abstract

The frictional energy dissipation and interfacial heat conduction in the sliding interface, ZY Wei and YJ Kan and Y Zhang and YF Chen, AIP ADVANCES, 8, 115321 (2018). (DOI: 10.1063/1.5054876) abstract

Structure formation of a quenched single polyethylene chain with different force fields in united atom molecular dynamics simulations, K Hagita and S Fujiwara and N Iwaoka, AIP ADVANCES, 8, 115108 (2018). (DOI: 10.1063/1.5063438) abstract

Effect of N-doping on hard carbon nano-balls as anode for Li-ion battery: improved hydrothermal synthesis and volume expansion study, A Agrawal and K Biswas and SK Srivastava and S Ghosh, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 22, 3443-3455 (2018). (DOI: 10.1007/s10008-018-4044-6) abstract

Parameterization of a coarse-grained model of cholesterol with point- dipole electrostatics, P Siani and H Khandelia and M Orsi and LG Dias, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 32, 1259-1271 (2018). (DOI: 10.1007/s10822-018-0164-4) abstract

Argon clustering in silicon under low-energy irradiation: Molecular dynamics simulation with different Ar-Si potentials, AA Sycheva and EN Voronina and TV Rakhimova and AT Rakhimov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36, 061303 (2018). (DOI: 10.1116/1.5050325) abstract

Mechanical, Electrical, and Crystallographic Property Dynamics of Bent and Strained Ge/Si Core-Shell Nanowires As Revealed by in situ Transmission Electron Microscopy, C Zhang and DG Kvashnin and L Bourgeois and JFS Fernando and K Firestein and PB Sorokin and N Fukata and D Golberg, NANO LETTERS, 18, 7238-7246 (2018). (DOI: 10.1021/acs.nanolett.8b03398) abstract

Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations, I Jeong and YG Yoon, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 73, 1541-1545 (2018). (DOI: 10.3938/jkps.73.1541) abstract

Template-Guided Protein Structure Prediction and Using Optimized Folding Landscape Force Fields, MC Chen and XC Lin and W Lu and NP Schafer and JN Onuchic and PG Wolynes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6102-6116 (2018). (DOI: 10.1021/acs.jctc.8b00683) abstract

Escaping Atom Types in Force Fields Using Direct Chemical Perception, DL Mobley and CC Bannan and A Rizzi and CI Bayly and JD Chodera and VT Lim and NM Lim and KA Beauchamp and DR Slochower and MR Shirts and MK Gilson and PK Eastman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 6076-6092 (2018). (DOI: 10.1021/acs.jctc.8b00640) abstract

Stability of the Gyroid Phase in Rod-Coil Systems via Thermodynamic Integration with Molecular Dynamics, C Nowak and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5984-5991 (2018). (DOI: 10.1021/acs.jctc.8b00419) abstract

Shear Viscosity Computed from the Finite-Size Effects of Self- Diffusivity in Equilibrium Molecular Dynamics, SH Jamali and R Hartkamp and C Bardas and J Sohl and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5959-5968 (2018). (DOI: 10.1021/acs.jctc.8b00625) abstract

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane, M Stroet and B Caron and KM Visscher and DP Geerke and AK Malde and AE Mark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5834-5845 (2018). (DOI: 10.1021/acs.jctc.8b00768) abstract

Unidirectional rotation of circles driven by chiral active particles, JM Chen and XL Zhou and LX Zhang, CHINESE PHYSICS B, 27, 118701 (2018). (DOI: 10.1088/1674-1056/27/11/118701) abstract

Multiscale modeling of transgranular short crack growth during fatigue in polycrystalline metals, JX Mao and DY Hu and FC Meng and X Zhou and J Song and RQ Wang, INTERNATIONAL JOURNAL OF FATIGUE, 116, 648-658 (2018). (DOI: 10.1016/j.ijfatigue.2018.07.017) abstract

The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide, D Barboni and RA De Souza, ENERGY & ENVIRONMENTAL SCIENCE, 11, 3266-3274 (2018). (DOI: 10.1039/c8ee01697f) abstract

Chirality transitions and transport properties of individual few-walled carbon nanotubes as revealed by in situ TEM probing, DM Tang and DG Kvashnin and O Cretu and Y Nemoto and F Uesugi and M Takeguchi and X Zhou and FC Hsia and C Liu and PB Sorokin and N Kawamoto and M Mitome and HM Cheng and D Golberg and Y Bando, ULTRAMICROSCOPY, 194, 108-116 (2018). (DOI: 10.1016/j.ultramic.2018.07.012) abstract

A computational model for the simulation of dry granular materials, EMB Campello, INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS, 106, 89-107 (2018). (DOI: 10.1016/j.ijnonlinmec.2018.08.010) abstract

Displacement of nanofluids in silica nanopores: influenced by wettability of nanoparticles and oil components, X Wang and SB Xiao and ZL Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 5, 2641-2650 (2018). (DOI: 10.1039/c8en00704g) abstract

Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals, C Li and AG Shtukenberg and DJ Carter and XY Cui and I Olson and AL Rohl and JD Gale and P Raiteri and B Kahr, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25085-25091 (2018). (DOI: 10.1021/acs.pcc.8b08261) abstract

Mechanical Properties Obtained by Indentation of Hollow Pd Nanoparticles, FJ Valencia and RI Gonzalez and H Vega and C Ruestes and J Rogan and JA Valdivia and EM Bringa and M Kiwi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 25035-25042 (2018). (DOI: 10.1021/acs.jpcc.8b07242) abstract

An investigation on vapor condensation on nanopillar array surfaces by molecular dynamics simulation, DB Huang and XJ Quan and P Cheng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 98, 232-238 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.08.020) abstract

Molecular dynamic study on crossover of equilibrium time of conduction for silicon/silicon and silicon/silicon carbide pairs on nanoscale, XH Nie and L Zhao and S Deng and Y Zhang, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 98, 85-95 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.08.015) abstract

Silicon Oxycarbide-Derived Carbon as Potentia NO2 Gas Sensor: A First Principles' Study, NB Liao and HM Zhou and BR Zheng and W Xue, IEEE ELECTRON DEVICE LETTERS, 39, 1760-1763 (2018). (DOI: 10.1109/LED.2018.2869158) abstract

Student cluster competition 2017, Team University of Texas at Austin/Texas State University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Skylake and NVIDIA V100 architectures, J Sullivan and C Weir and A Reichert and RT Evans and WC Proctor and N Thorne, PARALLEL COMPUTING, 79, 30-35 (2018). (DOI: 10.1016/j.parco.2018.08.003) abstract

Mechanisms underlying the shape effect on nano-piezoelectricity, RJ Wang and CY Wang and YT Feng and C Tang, NANO ENERGY, 53, 906-915 (2018). (DOI: 10.1016/j.nanoen.2018.09.031) abstract

Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels, LX Shi and Q Han, JOURNAL OF MOLECULAR MODELING, 24, 325 (2018). (DOI: 10.1007/s00894-018-3850-1) abstract

A continuum-atomistic multi-scale technique for nonlinear behavior of nano-materials, AR Khoei and AR Sameti and YN Kazerooni, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 148, 191-208 (2018). (DOI: 10.1016/j.ijmecsci.2018.08.012) abstract

Dislocation based plasticity in the case of nanoindentation, K Zhao and AE Mayer and JY He and ZL Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 148, 158-173 (2018). (DOI: 10.1016/j.ijmecsci.2018.08.038) abstract

The influence of short-range structures on atomic caging in glass- forming Cu-Zr-Al melts, KK Wong and HW Kan and R Mole and DH Yu and SM Chathoth, INTERMETALLICS, 102, 114-119 (2018). (DOI: 10.1016/j.intermet.2018.09.009) abstract

Atomistic simulations of PdTi high-temperature shape-memory alloys, WS Ko and JB Jeon, INTERMETALLICS, 102, 46-57 (2018). (DOI: 10.1016/j.intermet.2018.08.013) abstract

Atomic study on the interaction between superlattice screw dislocation and gamma-Ni precipitate in gamma '-Ni3Al intermetallics, H Kondo and M Wakeda and I Watanabe, INTERMETALLICS, 102, 1-5 (2018). (DOI: 10.1016/j.intermet.2018.08.008) abstract

A Molecular Dynamic Study on Nonlinear Vibration Behaviors of Fe Nanowires, ZQ Zheng and ER Lie and N Dine and X Xu, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 15, 1850067 (2018). (DOI: 10.1142/S0219876218500676) abstract

Deformation twinning of ultrahigh strength aluminum nanowire, SH Kim and HK Kim and JH Seo and DM Whang and JP Ahn and JC Lee, ACTA MATERIALIA, 160, 14-21 (2018). (DOI: 10.1016/j.actamat.2018.08.047) abstract

Energy accommodation under non-equilibrium conditions for aluminum- inert gas systems, T Mane and P Bhat and V Yang and DS Sundaram, SURFACE SCIENCE, 677, 135-148 (2018). (DOI: 10.1016/j.susc.2018.05.011) abstract

Diffusion and adsorption of Au and Pt adatoms on ideal and missing row reconstructed surfaces of Au(110): DFT and EAM calculations, I Matrane and M Mazroui and Y Boughaleb, SURFACE SCIENCE, 677, 83-89 (2018). (DOI: 10.1016/j.susc.2018.06.003) abstract

Density Measurement and Atomic Structure Simulation of Metastable Liquid Ti-Ni Alloys, PF Zou and HP Wang and SJ Yang and L Hu and B Wei, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 49A, 5488-5496 (2018). (DOI: 10.1007/s11661-018-4877-8) abstract

Effect of irradiation and irradiation defects on the mobility of Sigma 5 symmetric tilt grain boundaries in iron: An atomistic study, XY Wang and N Gao and B Xu and YN Wang and GG Shu and CL Li and W Liu, JOURNAL OF NUCLEAR MATERIALS, 510, 568-574 (2018). (DOI: 10.1016/j.jnucmat.2018.07.020) abstract

Description of phase transitions through accumulation of point defects: UN, UO2 and UC, S Starikov and M Korneva, JOURNAL OF NUCLEAR MATERIALS, 510, 373-381 (2018). (DOI: 10.1016/j.jnucmat.2018.08.025) abstract

Atomistic study of hydrogen behavior around dislocations in alpha iron, T Lu and YP Xu and XD Pan and HS Zhou and F Ding and ZS Yang and GJ Niu and GN Luo and XC Li and F Gao, JOURNAL OF NUCLEAR MATERIALS, 510, 219-228 (2018). (DOI: 10.1016/j.jnucmat.2018.08.018) abstract

Effect of fission generated defects and porosity on thermo-mechanical properties of thorium dioxide, MJ Rahman and B Szpunar and JA Szpunar, JOURNAL OF NUCLEAR MATERIALS, 510, 19-26 (2018). (DOI: 10.1016/j.jnucmat.2018.07.049) abstract

Radiation tolerance of nickel-graphene nanocomposite with disordered graphene, H Huang and XB Tang and FD Chen and J Liu and XY Sun and LL Ji, JOURNAL OF NUCLEAR MATERIALS, 510, 1-9 (2018). (DOI: 10.1016/j.jnucmat.2018.07.051) abstract

Understanding thermally-activated glide of 1/2 < 110 >110 screw dislocations in UO2 - A molecular dynamics analysis, AV Lunev and SV Starikov and TN Aliev and VI Tseplyaev, INTERNATIONAL JOURNAL OF PLASTICITY, 110, 294-305 (2018). (DOI: 10.1016/j.ijplas.2018.07.003) abstract

Load drop and hardness drop during nanoindentation on single-crystal copper investigated by molecular dynamics, L Deng and QT Liu and XY Wang and JJ Li, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 743 (2018). (DOI: 10.1007/s00339-018-2146-8) abstract

Coil-to-globule transition of thermo-responsive gamma-substituted poly (epsilon-caprolactone) in water: A molecular dynamics simulation study, A Koochaki and MR Moghbeli and SJ Nikkhah, CURRENT APPLIED PHYSICS, 18, 1313-1319 (2018). (DOI: 10.1016/j.cap.2018.07.011) abstract

Shape Dependence of Resistance Force Exerted on an Obstacle Placed in a Gravity-Driven Granular Silo Flow, H Katsuragi and KA Reddy and K Endo, AICHE JOURNAL, 64, 3849-3856 (2018). (DOI: 10.1002/aic.16205) abstract

Thermal annealing of graphite oxide under high pressure: An experimental and computational study, AF da Silva and AM Christmann and TMH Costa and AR Muniz and NM Balzaretti, CARBON, 139, 1035-1047 (2018). (DOI: 10.1016/j.carbon.2018.08.006) abstract

The threshold displacement energy of buckminsterfullerene C-60 and formation of the endohedral defect fullerene He@C-59, MH Stockett and M Wolf and M Gatchell and HT Schmidt and H Zettergren and H Cederquist, CARBON, 139, 906-912 (2018). (DOI: 10.1016/j.carbon.2018.07.073) abstract

Diamond nanothread-based 2D and 3D materials: Diamond nanomeshes and nanofoams, JFRV Silveira and AR Muniz, CARBON, 139, 789-800 (2018). (DOI: 10.1016/j.carbon.2018.07.021) abstract

On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation, EF Oliveira and PAD Autreto and CF Woellner and DS Galvao, CARBON, 139, 782-788 (2018). (DOI: 10.1016/j.carbon.2018.07.038) abstract

Tuning micro-wrinkled graphene films for stretchable conductors of controllable electrical conductivity, CF Feng and ZF Yi and LF Dumee and FH She and Z Peng and WM Gao and LX Kong, CARBON, 139, 672-679 (2018). (DOI: 10.1016/j.carbon.2018.07.016) abstract

Reducing lattice thermal conductivity in schwarzites via engineering the hybridized phonon modes, ZW Zhanga and SQ Hu and T Nakayama and J Chen and BW Li, CARBON, 139, 289-298 (2018). (DOI: 10.1016/j.carbon.2018.06.057) abstract

Mesoscopic friction and network morphology control the mechanics and processing of carbon nanotube yarns, YZ Wang and H Xu and G Drozdov and T Dumitrica, CARBON, 139, 94-104 (2018). (DOI: 10.1016/j.carbon.2018.06.043) abstract

Lattice thermal transport in superhard hexagonal diamond and wurtzite boron nitride: A comparative study with cubic diamond and cubic boron nitride, P Chakraborty and GP Xiong and L Cao and Y Wang, CARBON, 139, 85-93 (2018). (DOI: 10.1016/j.carbon.2018.06.025) abstract

Impacts of environments on nanoscale wear behavior of graphene: Edge passivation vs. substrate pinning, YZ Qi and J Liu and YL Dong and XQ Feng and QY Li, CARBON, 139, 59-66 (2018). (DOI: 10.1016/j.carbon.2018.06.029) abstract

Primary radiation damage on displacement cascades in UO2, ThO2 and (U0.5Th0.5)O-2, MJ Rahman and MWD Cooper and B Szpunar and JA Szpunar, COMPUTATIONAL MATERIALS SCIENCE, 154, 508-516 (2018). (DOI: 10.1016/j.commatsci.2018.08.024) abstract

Friction and wear reduction via tuning nanoparticle shape under low humidity conditions: A nonequilibrium molecular dynamics simulation, JQ Shi and L Fang and K Sun, COMPUTATIONAL MATERIALS SCIENCE, 154, 499-507 (2018). (DOI: 10.1016/j.commatsci.2018.06.043) abstract

The effect of layer thickness ratio on the plastic deformation mechanisms of nanoindented Ti/TiN nanolayered composite, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, COMPUTATIONAL MATERIALS SCIENCE, 154, 488-498 (2018). (DOI: 10.1016/j.commatsci.2018.08.021) abstract

Molecular dynamics investigation of void evolution dynamics in single crystal iron at extreme strain rates, S Rawat and PM Raole, COMPUTATIONAL MATERIALS SCIENCE, 154, 393-404 (2018). (DOI: 10.1016/j.commatsci.2018.08.010) abstract

A nanoscale rolling actuator system driven by strain gradient fields, PJ Chen and S Lv and Y Li and J Peng and CJ Wu and YG Yang, COMPUTATIONAL MATERIALS SCIENCE, 154, 380-392 (2018). (DOI: 10.1016/j.commatsci.2018.08.014) abstract

A combined BCA-MD method with adaptive volume to simulate high-energy atomic-collision cascades in solids under irradiation, CJ Ortiz, COMPUTATIONAL MATERIALS SCIENCE, 154, 325-334 (2018). (DOI: 10.1016/j.commatsci.2018.07.058) abstract

Study on failure mechanism of Cu-polyethylene-Cu sandwich structure by molecular dynamics simulation, CY Meng and LJ Liao and CG Huang, COMPUTATIONAL MATERIALS SCIENCE, 154, 315-324 (2018). (DOI: 10.1016/j.commatsci.2018.08.011) abstract

Unusual temperature dependence of the solid-liquid interfacial free energy in the Cu-Zr system, JJ Hoyt and S Raman and N Ma and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 154, 303-308 (2018). (DOI: 10.1016/j.commatsci.2018.07.050) abstract

New interatomic potential for simulation of pure magnesium and magnesium hydrides, DE Smirnova and SV Starikov and AM Vlasova, COMPUTATIONAL MATERIALS SCIENCE, 154, 295-302 (2018). (DOI: 10.1016/j.commatsci.2018.07.051) abstract

Understanding the structural, mechanical, thermal, and electronic properties of MgCa bulk metallic glasses by molecular dynamics simulation and density functional theory calculation, SP Ju and CC Yang, COMPUTATIONAL MATERIALS SCIENCE, 154, 256-265 (2018). (DOI: 10.1016/j.commatsci.2018.08.007) abstract

Tensile and nanoindentation deformation of amorphous/crystalline nanolaminates: Effects of layer thickness and interface type, WR Jian and L Wang and XH Yao and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 154, 225-233 (2018). (DOI: 10.1016/j.commatsci.2018.07.054) abstract

Hyperdynamics accelerated concurrent atomistic-continuum model for developing crack propagation models in elastic crystalline materials, S Chakraborty and S Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 154, 212-224 (2018). (DOI: 10.1016/j.commatsci.2018.07.064) abstract

Misfit dislocation networks in semi-coherent miscible phase boundaries: An example for U-Zr interfaces, EY Chen and R Dingreville and C Deo, COMPUTATIONAL MATERIALS SCIENCE, 154, 194-203 (2018). (DOI: 10.1016/j.commatsci.2018.07.065) abstract

An atomic perspective on twin transmission in magnesium, Z Li and B Xu and W Liu, COMPUTATIONAL MATERIALS SCIENCE, 154, 147-151 (2018). (DOI: 10.1016/j.commatsci.2018.07.046) abstract

Rotational behavior of a nanoring protected by argon, J Shi and YH Li and AQ Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 154, 132-137 (2018). (DOI: 10.1016/j.commatsci.2018.07.045) abstract

Design and mechanical characterization of a novel carbon-based hybrid foam: A molecular dynamics study, U Degirmenci and M Kirca, COMPUTATIONAL MATERIALS SCIENCE, 154, 122-131 (2018). (DOI: 10.1016/j.commatsci.2018.06.039) abstract

A two-class rotation transmission nanobearing driven by gigahertz rotary nanomotor, W Qiu and J Shi and Z Cao and JC Zhang and N Wei, COMPUTATIONAL MATERIALS SCIENCE, 154, 97-105 (2018). (DOI: 10.1016/j.commatsci.2018.07.030) abstract

Atomistic modeling of the orientation-dependent pseudoelasticity in NiTi: Tension, compression, and bending, P Srinivasan and L Nicola and A Simone, COMPUTATIONAL MATERIALS SCIENCE, 154, 25-36 (2018). (DOI: 10.1016/j.commatsci.2018.07.028) abstract

A reactive molecular dynamics simulation study to the disintegration of PVDF and its composite under the impact of a single silicon-oxygen cluster, B Yuan and FL Zeng and C Peng and YS Wang, COMPUTATIONAL MATERIALS SCIENCE, 154, 14-24 (2018). (DOI: 10.1016/j.commatsci.2018.07.033) abstract

Phonon Transport of Zigzag/Armchair Graphene Superlattice Nanoribbons, JJ Liu and Y Liu and YH Jing and YF Gao and JQ Zhao and B Ouyang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 39, 125 (2018). (DOI: 10.1007/s10765-018-2448-2) abstract

Multiscale modelling of thermal conductivity of carbon nanotube paraffin nanocomposites, A Vahedi and MHS Lahidjani and S Shakhesi, MATERIALS RESEARCH EXPRESS, 5, 115026 (2018). (DOI: 10.1088/2053-1591/aade72) abstract

Structural and chemical insights into thermal transport for strained functionalised graphene: a molecular dynamics study, A Verma and A Parashar, MATERIALS RESEARCH EXPRESS, 5, 115605 (2018). (DOI: 10.1088/2053-1591/aade36) abstract

Mechanical strength in hierarchically polycrystalline graphene with dislocation arrays-embedded grains, ZD Han and Q Shi and H Gong and ZS Zhang and JY Wu, MATERIALS RESEARCH EXPRESS, 5, 115019 (2018). (DOI: 10.1088/2053-1591/aadde0) abstract

Atomistic Simulations of Length-Scale Effect of Bioinspired Brittle- Matrix Nanocomposite Models, S Mathiazhagan and S Anup, JOURNAL OF ENGINEERING MECHANICS, 144, 04018104 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001533) abstract

Plasticization behavior in polymers of intrinsic microporosity (PIM-1): A simulation study from combined Monte Carlo and molecular dynamics, G Kupgan and AG Demidov and CM Colina, JOURNAL OF MEMBRANE SCIENCE, 565, 95-103 (2018). (DOI: 10.1016/j.memsci.2018.08.004) abstract

Comparing short-range and medium-range ordering in Cu-Zr and Ni-Zr metallic glasses - Correlation between structure and glass form ability, M Ghaemi and R Tavakoli and A Foroughi, JOURNAL OF NON- CRYSTALLINE SOLIDS, 499, 227-236 (2018). (DOI: 10.1016/j.jnoncrysol.2018.07.038) abstract

Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics, J Tranchida and SJ Plimpton and P Thibaudeau and AP Thompson, JOURNAL OF COMPUTATIONAL PHYSICS, 372, 406-425 (2018). (DOI: 10.1016/j.jcp.2018.06.042) abstract

MD-based estimates of enhanced load transfer in graphene/metal nanocomposites through Ni coating, A Montazeri and B Panahi, APPLIED SURFACE SCIENCE, 457, 1072-1080 (2018). (DOI: 10.1016/j.apsusc.2018.07.038) abstract

Dissociation behavior of water molecules on defect-free and defective rutile TiO2 (101) surfaces, S Malali and M Foroutan, APPLIED SURFACE SCIENCE, 457, 295-302 (2018). (DOI: 10.1016/j.apsusc.2018.06.275) abstract

Interplay of confinement and density on the heat transfer characteristics of nanoscale-confined gas, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 126, 331-341 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.05.028) abstract

Mechanical behaviors of T-carbon: A molecular dynamics study, LC Bai and PP Sun and B Liu and ZS Liu and K Zhou, CARBON, 138, 357-362 (2018). (DOI: 10.1016/j.carbon.2018.07.046) abstract

An order reduction method for single-walled carbon nanotubes with multi-vacancy defects, RB Hudson and A Sinha, CARBON, 138, 81-89 (2018). (DOI: 10.1016/j.carbon.2018.05.037) abstract

Spreading and orientation of silver nano-drops over a flat graphene substrate: An atomistic investigation, S Kumar, CARBON, 138, 26-41 (2018). (DOI: 10.1016/j.carbon.2018.05.057) abstract

Propagation and dissipation of elasto-plastic stress waves in two dimensional ordered granular media, RF Waymel and EH Wang and A Awasthi and PH Geubelle and J Lambros, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 120, 117-131 (2018). (DOI: 10.1016/j.jmps.2017.11.007) abstract

Phase field crystal modeling of grain boundary structures and growth in polycrystalline graphene, JY Li and B Ni and T Zhang and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 120, 36-48 (2018). (DOI: 10.1016/j.jmps.2017.12.013) abstract

A molecular dynamics study on thermal and rheological properties of BNNS-epoxy nanocomposites, Z Liu and JH Li and C Zhou and WH Zhu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 126, 353-362 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.05.149) abstract

Region selectivity of nanometer scale crystallization behavior in metallic glass, S Guo and M Wang and YY Zhang and X Lin and WD Huang, JOURNAL OF MATERIALS SCIENCE, 53, 15643-15649 (2018). (DOI: 10.1007/s10853-018-2653-1) abstract

The plausibility of < c plus a > dislocation slip on -12-11 planes in Mg, JD Zhang and Y Zhang and JA El-Awady and YZ Tang, SCRIPTA MATERIALIA, 156, 19-22 (2018). (DOI: 10.1016/j.scriptamat.2018.07.007) abstract

Nanoindentation and nanoscratching of a ferrite/austenite iron bi- crystal: An atomistic study, AT AlMotasem and M Posselt and J Bergstrom, TRIBOLOGY INTERNATIONAL, 127, 231-239 (2018). (DOI: 10.1016/j.triboint.2018.06.017) abstract

Molecular dynamics simulation of cylindrical Richtmyer-Meshkov instability, ZH Wu and SH Huang and JC Ding and WR Wang and XS Luo, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 114712 (2018). (DOI: 10.1007/s11433-018-9252-0) abstract

Structure-Property of Lithium-Sulfur Nanoparticles via Molecular Dynamics Simulation, Y Li and NA Romero and KC Lau, ACS APPLIED MATERIALS & INTERFACES, 10, 37575-37585 (2018). (DOI: 10.1021/acsami.8b09128) abstract

Characterization of Mechanical Degradation in Perfluoropolyether Film for Its Application to Antifingerprint Coatings, K Min and J Han and B Park and E Cho, ACS APPLIED MATERIALS & INTERFACES, 10, 37498-37506 (2018). (DOI: 10.1021/acsami.8b13159) abstract

Confined Structures and Selective Mass Transport of Organic Liquids in Graphene Nanochannels, SP Jiao and K Zhou and MM Wu and C Li and XL Cao and L Zhang and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 37014-37022 (2018). (DOI: 10.1021/acsami.8b12871) abstract

Densest versus jammed packings of two-dimensional bent-core trimers, AD Griffith and RS Hoy, PHYSICAL REVIEW E, 98, 042910 (2018). (DOI: 10.1103/PhysRevE.98.042910) abstract

Thermodynamic stability limit of the crystalline state from the Gibbs perspective, K Yin and XC Lu and HQ Zhou and YC Sun, PHYSICAL REVIEW B, 98, 144113 (2018). (DOI: 10.1103/PhysRevB.98.144113) abstract

The effect of structural asymmetry on thermal rectification in nanostructures, XM Yang and JX Xu and SH Wu and DP Yu and BY Cao, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 435305 (2018). (DOI: 10.1088/1361-648X/aae3b9) abstract

Lubricity of graphene on rough Au surfaces, Z Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 435301 (2018). (DOI: 10.1088/1361-6463/aadfcb) abstract

Molecular dynamics study of the effect of point defects on the stress at the Si/Ge interface, X Chen and J Zhang and L Han and ZH Tang, APPLIED SURFACE SCIENCE, 456, 43-48 (2018). (DOI: 10.1016/j.apsusc.2018.06.098) abstract

Colloidal Stability of Apolar Nanoparticles: Role of Ligand Length, D Monego and T Kister and N Kirkwood and P Mulvaney and A Widmer-Cooper and T Kraus, LANGMUIR, 34, 12982-12989 (2018). (DOI: 10.1021/acs.langmuir.8b02883) abstract

Molecular Dynamics Simulations of Surface and Interfacial Tension of Graft Polymer Melts, M Jacobs and H Liang and B Pugnet and AV Dobrynin, LANGMUIR, 34, 12974-12981 (2018). (DOI: 10.1021/acs.langmuir.8b02876) abstract

Study of Short-Chain Alcohol and Alcohol-Water Adsorption in MEL and MFI Zeolites, P Gomez-Alvarez and EG Noya and E Lomba and S Valencia and J Pires, LANGMUIR, 34, 12739-12750 (2018). (DOI: 10.1021/acs.langmuir.8b02326) abstract

Origin of radiation resistance in multi-principal element alloys, HS Do and BJ Lee, SCIENTIFIC REPORTS, 8, 16015 (2018). (DOI: 10.1038/s41598-018-34486-5) abstract

Evolution of local atomic structures during rapid solidification of liquid metal W, DD Wen and YH Deng and XY Dai and ZA Tian and YF Mo and P Peng, MODERN PHYSICS LETTERS B, 32, 1850368 (2018). (DOI: 10.1142/S0217984918503682) abstract

Microrotor of a chain-grafted colloidal disk immersed in the active bath: The impact of particle concentration, grafting density, and chain rigidity, C Wang and HS Li and YQ Ma and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 149, 164902 (2018). (DOI: 10.1063/1.5051467) abstract

Communication: A comparison between the solution properties of knotted ring and star polymers, F Vargas-Lara and BAP Betancourt and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 161101 (2018). (DOI: 10.1063/1.5048937) abstract

Uniaxial-deformation behavior of ice I-h as described by the TIP4P/Ice and mW water models, PA Santos-Florez and CJ Ruestes and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 149, 164711 (2018). (DOI: 10.1063/1.5048517) abstract

Impact of ion content and electric field on mechanical properties of coarse-grained ionomers, J Sampath and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 149, 163313 (2018). (DOI: 10.1063/1.5029260) abstract

Nucleation instability in supercooled Cu-Zr-Al glass-forming liquids, RE Ryltsev and BA Klumov and NM Chtchelkatchev and KY Shunyaev, JOURNAL OF CHEMICAL PHYSICS, 149, 164502 (2018). (DOI: 10.1063/1.5054631) abstract

The activation energy for water reorientation differs between IR pump- probe and NMR measurements, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 149, 164504 (2018). (DOI: 10.1063/1.5050203) abstract

Interfacial properties of polymeric complex coacervates from simulation and theory, TK Lytle and AJ Salazar and CE Sing, JOURNAL OF CHEMICAL PHYSICS, 149, 163315 (2018). (DOI: 10.1063/1.5029934) abstract

Single molecule electrophoresis of star polymers through nanopores: Simulations, HH Katkar and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 149, 163306 (2018). (DOI: 10.1063/1.5029980) abstract

Graphene-induced tuning of the d-spacing of graphene oxide composite nanofiltration membranes for frictionless capillary action-induced enhancement of water permeability, WS Hung and TJ Lin and YH Chiao and A Sengupta and YC Hsiao and SR Wickramasinghe and CC Hu and KR Lee and JY Lai, JOURNAL OF MATERIALS CHEMISTRY A, 6, 19445-19454 (2018). (DOI: 10.1039/c8ta08155g) abstract

Intermetallic formation at deeply supercooled Ni/Al multilayer interfaces: A molecular dynamics study, P Yi and ML Falk and TP Weihs, JOURNAL OF APPLIED PHYSICS, 124, 165303 (2018). (DOI: 10.1063/1.5048911) abstract

Breakdown of Hooke's law at the nanoscale-2D material-based nanosprings, HF Zhan and G Zhang and CH Yang and YT Gu, NANOSCALE, 10 (2018). (DOI: 10.1039/c8nr04882g) abstract

Machine learning and artificial neural network prediction of interfacial thermal resistance between graphene and hexagonal boron nitride, H Yang and ZT Zhang and JC Zhang and XC Zeng, NANOSCALE, 10, 19092-19099 (2018). (DOI: 10.1039/c8nr05703f) abstract

Accurate control of the covalent functionalization of single-walled carbon nanotubes for the electro-enzymatically controlled oxidation of biomolecules, N Allali and V Urbanova and M Etienne and X Devaux and M Mallet and B Vigolo and JJ Adjizian and CP Ewels and S Oberg and AV Soldatov and E McRae and Y Fort and M Dossot and V Mamane, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 9, 2750-2762 (2018). (DOI: 10.3762/bjnano.9.257) abstract

Active dumbbells: Dynamics and morphology in the coexisting region, I Petrelli and P Digregorio and LF Cugliandolo and G Gonnella and A Suma, EUROPEAN PHYSICAL JOURNAL E, 41, 128 (2018). (DOI: 10.1140/epje/i2018-11739-y) abstract

Influence of Silicon on the Detonation Performance of Energetic Materials from First-Principles Molecular Dynamics Simulations, DZ Guo and DZ Guo and FL Huang and Q An, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 24481-24487 (2018). (DOI: 10.1021/acs.jpcc.8b08305) abstract

Salt-Induced Phase Separation of Water and Cyclohexane within a Kaolinite Nanopore: A Molecular Dynamics Study, MH Anvari and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 24215-24225 (2018). (DOI: 10.1021/acs.jpcc.8b09615) abstract

Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes, JA Dawson and HR Chen and MS Islam, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23978-23984 (2018). (DOI: 10.1021/acs.jpcc.8b08208) abstract

Capacitive Performance of Water-in-Salt Electrolytes in Supercapacitors: A Simulation Study, ZJ Li and G Jeanmairet and T Mendez-Morales and B Rotenberg and M Salanne, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23917-23924 (2018). (DOI: 10.1021/acs.jpcc.8b07557) abstract

Grand Canonical Monte Carlo Simulations on Phase Equilibria of Methane, Carbon Dioxide, and Their Mixture Hydrates, NX Qiu and XJ Bai and NR Sun and XH Yu and LB Yang and YJ Li and MH Yang and Q Huang and SY Du, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9724-9737 (2018). (DOI: 10.1021/acs.jpcb.8b04551) abstract

Combining In Silico Design and Biomimetic Assembly: A New Approach for Developing High-Performance Dynamic Responsive Bio-Nanomaterials, SJ Ling and K Jin and Z Qin and CM Li and K Zheng and YY Zhao and Q Wang and DL Kaplan and MJ Buehler, ADVANCED MATERIALS, 30, 1802306 (2018). (DOI: 10.1002/adma.201802306) abstract

Insights into the static friction behavior of Ni-based superalloys, P Stoyanov and L Dawag and WJ Joost and DG Goberman and S Ivory, SURFACE & COATINGS TECHNOLOGY, 352, 634-641 (2018). (DOI: 10.1016/j.surfcoat.2018.05.094) abstract

Thermodynamics of 1-ethyl-3-methylimidazolium methylsulfate co-solvent mixtures using molecular dynamics simulation, SRP Bandlamudi and KM Benjamin, FLUID PHASE EQUILIBRIA, 474, 50-59 (2018). (DOI: 10.1016/j.fluid.2018.05.027) abstract

Atomistic Dynamics Investigation of the Thermomechanical Properties and Li Diffusion Kinetics in psi-Graphene for LIB Anode Material, S Thomas and EB Nam and SU Lee, ACS APPLIED MATERIALS & INTERFACES, 10, 36240-36248 (2018). (DOI: 10.1021/acsami.8b11476) abstract

Non-affine deformation of free volume during strain dependent diffusion in polymer thin films, S Mathesan and M Tripathy and A Srivastava and P Ghosh, POLYMER, 155, 177-186 (2018). (DOI: 10.1016/j.polymer.2018.09.035) abstract

Molecular dynamics simulation of polymer-coupled ion transport in the crystalline polymer electrolyte poly(ethylene oxide)(3):NaI, R Cheerla and M Krishnan, POLYMER, 155, 136-145 (2018). (DOI: 10.1016/j.polymer.2018.09.024) abstract

Deformation criterion for face-centered-cubic metal nanowires, HK Kim and SH Kim and JP Ahn and JC Lee, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 736, 431-437 (2018). (DOI: 10.1016/j.msea.2018.08.108) abstract

Deformation mechanisms in FCC Co dominated by high-density stacking faults, R Su and D Neffati and S Xue and Q Li and Z Fan and Y Liu and H Wang and Y Kulkarni and X Zhang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 736, 12-21 (2018). (DOI: 10.1016/j.msea.2018.08.057) abstract

Microgel in a Pore: Intraparticle Segregation or Snail-like Behavior Caused by Collapse and Swelling, IV Portnov and M Moller and W Richtering and II Potemkin, MACROMOLECULES, 51, 8147-8155 (2018). (DOI: 10.1021/acs.macromol.8b01569) abstract

How Hydrophobic Hydration Destabilizes Surfactant Micelles at Low Temperature: A Coarse-Grained Simulation Study, GS Custer and HC Xu and S Matysiak and P Das, LANGMUIR, 34, 12590-12599 (2018). (DOI: 10.1021/acs.langmuir.8b01994) abstract

Telluride-Based Atomically Thin Layers of Ternary Two-Dimensional Transition Metal Dichalcogenide Alloys, A Apte and A Krishnamoorthy and JA Hachtel and S Susarla and JC Idrobo and A Nakano and RK Kalia and P Vashishta and CS Tiwary and PM Ajayan, CHEMISTRY OF MATERIALS, 30, 7262-7268 (2018). (DOI: 10.1021/acs.chemmater.8b03444) abstract

Achieving Self-Stiffening and Laser Healing by Interconnecting Graphene Oxide Sheets with Amine-Functionalized Ovalbumin, PS Owuor and T Tsafack and S Schara and H Hwang and S Jung and RV Salvatierra and T Li and S Susarla and MQ Ren and BQ Wei and R Vajtai and JM Tour and J Lou and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 5, 1800932 (2018). (DOI: 10.1002/admi.201800932) abstract

Machine learning determination of atomic dynamics at grain boundaries, TA Sharp and SL Thomas and ED Cubuk and SS Schoenholz and DJ Srolovitz and AJ Liu, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 10943-10947 (2018). (DOI: 10.1073/pnas.1807176115) abstract

Thermal transport in two- and three-dimensional nanowire networks, M Verdier and D Lacroix and K Termentzidis, PHYSICAL REVIEW B, 98, 155434 (2018). (DOI: 10.1103/PhysRevB.98.155434) abstract

Nontrivial tensile behavior of rutile TiO2 nanowires: a molecular dynamics study, MA Mostaan and J Davoodi and H Alizadeh and M Yarifard, EUROPEAN PHYSICAL JOURNAL B, 91, 260 (2018). (DOI: 10.1140/epjb/e2018-90330-3) abstract

Quantum effects on dislocation motion from ring-polymer molecular dynamics, R Freitas and M Asta and VV Bulatov, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 55 (2018). (DOI: 10.1038/s41524-018-0112-9) abstract

Structure sensitivity of electronic transport across graphene grain boundaries, D Perera and J Rohrer, PHYSICAL REVIEW B, 98, 155432 (2018). (DOI: 10.1103/PhysRevB.98.155432) abstract

Bayesian calibration of force-fields from experimental data: TIP4P water, R Dutta and ZF Brotzakis and A Mira, JOURNAL OF CHEMICAL PHYSICS, 149, 154110 (2018). (DOI: 10.1063/1.5030950) abstract

Adhesion of carbon nanotubes on elastic substrates with finite thickness, XB Yuan and YS Wang, JOURNAL OF APPLIED PHYSICS, 124, 155306 (2018). (DOI: 10.1063/1.5048240) abstract

Compressing liquid nanofoam systems: liquid infiltration or nanopore deformation?, Y Zhang and MZ Li and Y Gao and BX Xu and WY Lu, NANOSCALE, 10 (2018). (DOI: 10.1039/c8nr04233k) abstract

Molecules on rails: friction anisotropy and preferential sliding directions of organic nanocrystallites on two-dimensional materials, B Vasic and I Stankovic and A Matkovic and M Kratzer and C Ganser and R Gajic and C Teichert, NANOSCALE, 10, 18835-18845 (2018). (DOI: 10.1039/c8nr04865g) abstract

Extraordinary improvement of ablation resistance of carbon/phenolic composites reinforced with low loading of graphene oxide, YY Ma and Y Yang and CX Lu and XD Wen and XC Liu and K Lu and SJ Wu and QX Liu, COMPOSITES SCIENCE AND TECHNOLOGY, 167, 53-61 (2018). (DOI: 10.1016/j.compscitech.2018.07.026) abstract

Investigation of water-oil separation via graphene oxide membranes: A molecular dynamics study, M Foroutan and H Zahedi and E Soleimani, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 555, 201-208 (2018). (DOI: 10.1016/j.colsurfa.2018.07.002) abstract

Molecular dynamics study of defect and dislocation behaviors during tensile deformation of copper-silver core-shell nanowires with varying core diameter and shell thickness, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 272 (2018). (DOI: 10.1007/s11051-018-4386-0) abstract

Methane Adsorption and Self-Diffusion in Shale Kerogen and Slit Nanopores by Molecular Simulations, S Tesson and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23528-23542 (2018). (DOI: 10.1021/acs.jpcc.8b07123) abstract

Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules, FA Soria and WW Zhang and PA Paredes-Olivera and ACT van Duin and EM Patrito, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23515-23527 (2018). (DOI: 10.1021/acs.jpcc.8b07075) abstract

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N-2 on Ru(0001), K Shakouri and J Behler and J Meyer and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23470-23480 (2018). (DOI: 10.1021/acs.jpcc.8b06729) abstract

Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2, G Barcaro and L Sernenta and S Monti and V Carravetta and P Broqvist and J Kullgren and K Hermansson, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23405-23413 (2018). (DOI: 10.1021/acs.jpcc.8b05554) abstract

Enabling Computational Design of ZIFs Using ReaxFF, YJ Yang and YK Shin and SC Li and TD Bennett and ACT van Duin and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9616-9624 (2018). (DOI: 10.1021/acs.jpcb.8b08094) abstract

Comparative Role of Chain Scission and Solvation in the Biodegradation of Polylactic Acid (PLA), A Alex and NK Ilango and P Ghosh, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9516-9526 (2018). (DOI: 10.1021/acs.jpcb.8b07930) abstract

Spectrum of structure for jammed and unjammed soft disks, AT Chieco and M Zu and AJ Liu and N Xu and DJ Durian, PHYSICAL REVIEW E, 98, 042606 (2018). (DOI: 10.1103/PhysRevE.98.042606) abstract

Formation and stability of water clusters at the molybdenum disulfide interface: a molecular dynamics simulation investigation, M Foroutan and SM Fatemi and M Darvishi, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 415001 (2018). (DOI: 10.1088/1361-648X/aadf51) abstract

Insights into the Cooperative Nature of ATP Hydrolysis in Actin Filaments, HH Katkar and A Davtyan and AEP Durumeric and GM Hocky and AC Schramm and EM De La Cruz and GA Voth, BIOPHYSICAL JOURNAL, 115, 1589-1602 (2018). (DOI: 10.1016/j.bpj.2018.08.034) abstract

Fracture properties of nanoscale single-crystal silicon plates: Molecular dynamics simulations and finite element method, Y Wei and YH Li and DD Huang and CJ Zhou and JH Zhao, ENGINEERING FRACTURE MECHANICS, 202, 1-19 (2018). (DOI: 10.1016/j.engfracmech.2018.09.006) abstract

Static and dynamic scaling behavior of a polymer melt model with triple-well bending potential, S Jabbari-Farouji, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 1376-1392 (2018). (DOI: 10.1002/polb.24721) abstract

Polydispersity influence in rheological behavior of linear chains by molecular dynamics, EG Blanco-Diaz and EO Castrejon-Gonzalez and V Rico-Ramirez and D Aztatzi-Pluma and CO Diaz-Ovalle, JOURNAL OF MOLECULAR LIQUIDS, 268, 832-839 (2018). (DOI: 10.1016/j.molliq.2018.07.099) abstract

The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation, CH Jiang and KJ Li and JL Zhang and QH Qin and ZJ Liu and W Liang and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 268, 762-769 (2018). (DOI: 10.1016/j.molliq.2018.07.123) abstract

Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study, AK Giri and F Teixeira and MNDS Cordeiro, JOURNAL OF MOLECULAR LIQUIDS, 268, 625-636 (2018). (DOI: 10.1016/j.molliq.2018.07.083) abstract

Viscosity of Ar-Cu nanofluids by molecular dynamics simulations: Effects of nanoparticle content, temperature and potential interaction, S Zeroual and H Loulijat and E Achehal and P Estelle and A Hasnaoui and S Ouaskit, JOURNAL OF MOLECULAR LIQUIDS, 268, 490-496 (2018). (DOI: 10.1016/j.molliq.2018.07.090) abstract

Quantum mechanical studies of full-shell noble metal nanoclusters in water, XL Xia and YZ Shao, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, e25709 (2018). (DOI: 10.1002/qua.25709) abstract

Understanding the mechanism of diffuse phonon scattering at disordered surfaces by atomistic wave-packet investigation, C Shao and QY Rong and NB Li and H Bao, PHYSICAL REVIEW B, 98, 155418 (2018). (DOI: 10.1103/PhysRevB.98.155418) abstract

Structure-property orientation relationship of a gamma/alpha(2)/Ti5Si3 in as-cast Ti-45Al-2Nb-0.7Cr-0.3Si intermetallic alloy, MN Mathabathe and AS Bolokang and G Govender and RJ Mostert and CW Siyasiya, JOURNAL OF ALLOYS AND COMPOUNDS, 765, 690-699 (2018). (DOI: 10.1016/j.jallcom.2018.06.265) abstract

Self-healing mechanism of irradiation defects in nickel-graphene nanocomposite: An energetic and kinetic perspective, H Huang and XB Tang and FD Chen and F Gao and Q Peng and LL Ji and XY Sun, JOURNAL OF ALLOYS AND COMPOUNDS, 765, 253-263 (2018). (DOI: 10.1016/j.jallcom.2018.06.162) abstract

Metallic glass nanolaminates with shape memory alloys, D Sopu and K Albe and J Eckert, ACTA MATERIALIA, 159, 344-351 (2018). (DOI: 10.1016/j.actamat.2018.08.034) abstract

Orientation dependent spall strength of tantalum single crystals, EN Hahn and SJ Fensin and TC Germann and GT Gray, ACTA MATERIALIA, 159, 241-248 (2018). (DOI: 10.1016/j.actamat.2018.07.073) abstract

Formation of helium-bubble networks in tungsten, L Sandoval and D Perez and BP Uberuaga and AF Voter, ACTA MATERIALIA, 159, 46-50 (2018). (DOI: 10.1016/j.actamat.2018.07.075) abstract

An atomistic study on the mechanical behavior of bamboo cell wall constituents, HL Hao and LH Tam and Y Lu and D Lau, COMPOSITES PART B-ENGINEERING, 151, 222-231 (2018). (DOI: 10.1016/j.compositesb.2018.05.046) abstract

Nanoporous gold reinforced with carbon based nanomaterials: A molecular dynamics study, DE Gulmez and YO Yildiz and M Kirca, COMPOSITES PART B-ENGINEERING, 151, 62-70 (2018). (DOI: 10.1016/j.compositesb.2018.06.006) abstract

Atomistic simulations of the effect of Zr addition on the microstructure and plastic deformation of nanocrystalline copper, K Zhou and T Zhang and B Liu and YJ Yao, PHYSICA B-CONDENSED MATTER, 547, 33-37 (2018). (DOI: 10.1016/j.physb.2018.07.031) abstract

On the comparison of interrupted and continuous creep behaviour of nanocrystalline copper: A molecular dynamics approach, S Pal and S Mishra and M Meraj and AK Mondal and BC Ray, MATERIALS LETTERS, 229, 256-260 (2018). (DOI: 10.1016/j.matlet.2018.07.032) abstract

Local chemical ordering within the incubation period as a trigger for nanocrystallization of a highly supercooled Ti-based liquid, Z Wang and CL Chen and SV Ketov and K Akagi and AA Tsarkov and Y Ikuhara and DV Louzguine-Luzgin, MATERIALS & DESIGN, 156, 504-513 (2018). (DOI: 10.1016/j.matdes.2018.07.013) abstract

Thermal and tensile properties of diamondene at finite temperature: A molecular dynamics study, J Shi and K Cai and YM Xie, MATERIALS & DESIGN, 156, 125-134 (2018). (DOI: 10.1016/j.matdes.2018.06.046) abstract

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses, MY Wang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 498, 294-304 (2018). (DOI: 10.1016/j.noncrysol.2018.04.063) abstract

Fracture of silica aerogels: An all-atom simulation study, SP Patil and A Rege and M Itskov and B Markert, JOURNAL OF NON-CRYSTALLINE SOLIDS, 498, 125-129 (2018). (DOI: 10.1016/j.jnoncrysol.2018.06.005) abstract

Molecular dynamics simulation of a water nano-droplet on graphene oxide surface at high temperature: Evaporation or spreading?, H Zahedi and M Foroutan, APPLIED SURFACE SCIENCE, 455, 789-794 (2018). (DOI: 10.1016/j.apsusc.2018.06.046) abstract

Molecular dynamics research on ultra-high-speed grinding mechanism of monocrystalline nickel, J Ren and MR Hao and M Lv and SY Wang and BY Zhu, APPLIED SURFACE SCIENCE, 455, 629-634 (2018). (DOI: 10.1016/j.apsusc.2018.06.042) abstract

A numerical study on the material removal and phase transformation in the nanometric cutting of silicon, JS Wang and XD Zhang and FZ Fang and RT Chen, APPLIED SURFACE SCIENCE, 455, 608-615 (2018). (DOI: 10.1016/j.apsusc.2018.05.091) abstract

Molecular dynamics simulations of the polymer/amine functionalized single-walled carbon nanotubes interactions, R Ansari and S Rouhi and S Ajori, APPLIED SURFACE SCIENCE, 455, 171-180 (2018). (DOI: 10.1016/j.apsusc.2018.04.133) abstract

Model interatomic potentials and lattice strain in a high-entropy alloy, D Farkas and A Caro, JOURNAL OF MATERIALS RESEARCH, 33, 3218-3225 (2018). (DOI: 10.1557/jmr.2018.245) abstract

Surface energy-driven ex situ hierarchical assembly of low-dimensional nanomaterials on graphene aerogels: a versatile strategy, L Pan and PY Gao and E Tervoort and AM Tartakovsky and M Niederberger, JOURNAL OF MATERIALS CHEMISTRY A, 6, 18551-18560 (2018). (DOI: 10.1039/c8ta07338d) abstract

Enormous suppression of phonon transport in silicon nanowires with five-fold twin boundary, YF Gao and YG Zhou and M Hu, JOURNAL OF MATERIALS CHEMISTRY A, 6, 18533-18542 (2018). (DOI: 10.1039/c8ta07161f) abstract

Modulation of thermal conductivity in single-walled carbon nanotubes by fullerene encapsulation: enhancement or reduction?, J Wan and JW Jiang, NANOSCALE, 10, 18249-18256 (2018). (DOI: 10.1039/c8nr05188g) abstract

Self-scrolling MoS2 metallic wires, ZG Wang and HH Wu and Q Li and F Besenbacher and XC Zeng and MD Dong, NANOSCALE, 10, 18178-18185 (2018). (DOI: 10.1039/c8nr04611e) abstract

Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates, S Hajilar and B Shafei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24681-24694 (2018). (DOI: 10.1039/c8cp03872d) abstract

Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride, HK Dong and P Hirvonen and ZY Fan and T Ala-Nissila, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24602-24612 (2018). (DOI: 10.1039/c8cp05159c) abstract

Quantifying structural dynamic heterogeneity in a dense two-dimensional equilibrium liquid, T Das and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 144504 (2018). (DOI: 10.1063/1.5037282) abstract

Green-Kubo stress correlation function at the atomic scale and a long- range bond-orientational ordering in a model liquid, VA Levashov, PHYSICAL REVIEW E, 98, 042904 (2018). (DOI: 10.1103/PhysRevE.98.042904) abstract

Directional and angular locking in the driven motion of Au islands on MoS2, F Trillitzsch and R Guerra and A Janas and N Manini and F Krok and E Gnecco, PHYSICAL REVIEW B, 98, 165417 (2018). (DOI: 10.1103/PhysRevB.98.165417) abstract

Systematic investigation of the deformation mechanisms of a gamma-TiAl single crystal, B Jeong and J Kim and T Lee and SW Kim and S Ryu, SCIENTIFIC REPORTS, 8, 15200 (2018). (DOI: 10.1038/s41598-018-33377-z) abstract

The solute rejection of a nanoslit in osmosis, XK Liu and LS Shu and YJ Li and BX Yang and SP Jin, CHEMICAL ENGINEERING SCIENCE, 188, 112-120 (2018). (DOI: 10.1016/j.ces.2018.04.066) abstract

Polymorphism and melt in high-pressure tantalum. II. Orthorhombic phases, JB Haskins and JA Moriarty, PHYSICAL REVIEW B, 98, 144107 (2018). (DOI: 10.1103/PhysRevB.98.144107) abstract

Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study, K Lu and CF Huo and YR He and JQ Yin and JJ Liu and Q Peng and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23191-23199 (2018). (DOI: 10.1021/acs.jpcc.8b07650) abstract

Ion at Air-Water Interface Enhances Capillary Wave Fluctuations: Energetics of Ion Adsorption, YB Wang and S Sinha and PR Desai and HY Jing and S Das, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 12853-12861 (2018). (DOI: 10.1021/jacs.8b06205) abstract

Effects of Flange Adsorption Affinity and Membrane Porosity on Interfacial Resistance in Carbon Nanotube Membranes, L Liu and D Nicholson and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 10, 34706-34717 (2018). (DOI: 10.1021/acsami.8b08886) abstract

Improving the performance of pressure sensitive adhesives by tuning the crosslinking density and locations, K Jin and DL Barreiro and FJ Martin-Martinez and Z Qin and M Hamm and CW Paul and MJ Buehler, POLYMER, 154, 164-171 (2018). (DOI: 10.1016/j.polymer.2018.08.065) abstract

Two-dimensional scattering patterns and stress-strain relation of elongated clay nano composite gels: Molecular dynamics simulation analysis, K Hagita and Y Shudo and M Shibayama, POLYMER, 154, 62-79 (2018). (DOI: 10.1016/j.polymer.2018.08.047) abstract

Polymer Topology Effects on Dynamics of Comb Polymer Melts, S Wijesinghe and D Perahia and GS Grest, MACROMOLECULES, 51, 7621-7628 (2018). (DOI: 10.1021/acs.macromol.8b01449) abstract

Molecular Dynamics Simulation and PRISM Theory Study of Assembly in Solutions of Amphiphilic Bottlebrush Block Copolymers, I Lyubimov and MG Wessels and A Jayaraman, MACROMOLECULES, 51, 7586-7599 (2018). (DOI: 10.1021/acs.macromol.8b01535) abstract

Phase Transition in Monolayer Water Confined in Janus Nanopore, H Kumar and C Dasgupta and PK Maiti, LANGMUIR, 34, 12199-12205 (2018). (DOI: 10.1021/acs.langmuir.8b02147) abstract

Nanoscale coherent interface strengthening of Mg alloys, QM Peng and BC Ge and H Fu and Y Sun and Q Zu and JY Huang, NANOSCALE, 10, 18028-18035 (2018). (DOI: 10.1039/c8nr04805c) abstract

What causes the anomalous aggregation in pluronic aqueous solutions?, KC Shih and ZQ Shen and Y Li and M Kroger and SY Chang and Y Liu and MP Nieh and HM Lai, SOFT MATTER, 14, 7653-7663 (2018). (DOI: 10.1039/c8sm01096j) abstract

Thermally stimulated nonlinear vibration of rectangular single-layered black phosphorus, YQ Zhang and LF Wang, JOURNAL OF APPLIED PHYSICS, 124, 135101 (2018). (DOI: 10.1063/1.5047584) abstract

On the phase diagram of Mackay icosahedra, M Mravlak and T Schilling, JOURNAL OF CHEMICAL PHYSICS, 149, 134502 (2018). (DOI: 10.1063/1.5031418) abstract

Solvent-mediated interactions between nanostructures: From water to Lennard-Jones liquid, J Lam and JF Lutsko, JOURNAL OF CHEMICAL PHYSICS, 149, 134703 (2018). (DOI: 10.1063/1.5037571) abstract

Polytetrahedral structure and glass-forming ability of simulated Ni-Zr alloys, BA Klumov and RE Ryltsev and NM Chtchelkatchev, JOURNAL OF CHEMICAL PHYSICS, 149, 134501 (2018). (DOI: 10.1063/1.5041325) abstract

Influence of interface structure on nanoindentation behavior of Cu/Ni multilayer film: Atomic scale simulation, R Li and T Liu and X Chen and SC Chen and YH Fu and L Liu, ACTA PHYSICA SINICA, 67, 190202 (2018). (DOI: 10.7498/aps.67.20180958) abstract

Nickel nanoparticles set a new record of strength, A Sharma and J Hickman and N Gazit and E Rabkin and Y Mishin, NATURE COMMUNICATIONS, 9, 4102 (2018). (DOI: 10.1038/s41467-018-06575-6) abstract

Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide, DZ Guo and SX Song and RC Luo and WA Goddard and MW Chen and KM Reddy and Q An, PHYSICAL REVIEW LETTERS, 121, 145504 (2018). (DOI: 10.1103/PhysRevLett.121.145504) abstract

Two-Channel Thermal Transport in Ordered-Disordered Superionic Ag2Te and Its Traditionally Contradictory Enhancement by Nanotwin Boundary, BY Wu and YG Zhou and M Hu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5704-5709 (2018). (DOI: 10.1021/acs.jpclett.8b02542) abstract

Interfacial Thermal Conductance and Thermal Rectification of Hexagonal BCnN/Graphene In-Plane Heterojunctions, YY Zhang and QX Pei and CM Wang and CH Yang and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22783-22789 (2018). (DOI: 10.1021/acs.jpcc.8b08015) abstract

Graphyne Nanotubes: Materials with Ultralow Phonon Mean Free Path and Strong Optical Phonon Scattering for Thermoelectric Applications, A Reihani and A Soleimani and S Kargar and V Sundararaghavan and A Ramazani, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22688-22698 (2018). (DOI: 10.1021/acs.jpcc.8b05898) abstract

Understanding the Enhancement of Ionic Transport in Heterogeneously Doped Zirconia by Heterointerface Engineering, ME Kilic and A Soon, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22374-22388 (2018). (DOI: 10.1021/acs.jpcc.8b05111) abstract

SAFT-gamma Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions, S Rahman and O Lobanova and G Jimenez- Serratos and C Braga and V Raptis and EA Muller and G Jackson and C Avendano and A Galindo, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9161-9177 (2018). (DOI: 10.1021/acs.jpcb.8b04095) abstract

Possible origin of beta-relaxation in amorphous metal alloys from atomic-mass differences of the constituents, BY Cui and Z Evenson and BB Fan and MZ Li and WH Wang and A Zaccone, PHYSICAL REVIEW B, 98, 144201 (2018). (DOI: 10.1103/PhysRevB.98.144201) abstract

Ultrasmall nanoparticles inducing order-to-disorder transition, SM An and R Su and S Zhao and JB Liu and BX Liu and PF Guan, PHYSICAL REVIEW B, 98, 134101 (2018). (DOI: 10.1103/PhysRevB.98.134101) abstract

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields, K Choudhary and AJ Biacchi and S Ghosh and L Hale and ARH Walker and F Tavazza, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 395901 (2018). (DOI: 10.1088/1361-648X/aadaff) abstract

Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations, AC Antony and T Liang and SB Sinnott, LANGMUIR, 34, 11905-11911 (2018). (DOI: 10.1021/acs.langmuir.8b02315) abstract

Dynamics of Nanodroplets on Vibrating Surfaces, R Pillai and MK Borg and JM Reese, LANGMUIR, 34, 11898-11904 (2018). (DOI: 10.1021/acs.langmuir.8b02066) abstract

Instabilities of High Speed Dislocations, J Verschueren and B Gurrutxaga-Lerma and DS Balint and AP Sutton and D Dini, PHYSICAL REVIEW LETTERS, 121, 145502 (2018). (DOI: 10.1103/PhysRevLett.121.145502) abstract

Prediction of thermal conductance and friction coefficients at a solid- gas interface from statistical learning of collisions, M Liao and QD To and C Leonard and WL Yang, PHYSICAL REVIEW E, 98, 042104 (2018). (DOI: 10.1103/PhysRevE.98.042104) abstract

Relation between single-molecule properties and phase behavior of intrinsically disordered proteins, GL Dignon and WW Zheng and RB Best and YC Kim and J Mittal, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 9929-9934 (2018). (DOI: 10.1073/pnas.1804177115) abstract

Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics, EJ Hustedt and F Marinelli and RA Stein and JD Faraldo-Gomez and HS Mchaourab, BIOPHYSICAL JOURNAL, 115, 1200-1216 (2018). (DOI: 10.1016/j.bpj.2018.08.008) abstract

Interaction between Dislocation and Twinning Boundary under Incremental Loading in alpha-Titanium, XY Liu and H Zhang and XL Cheng, CHINESE PHYSICS LETTERS, 35, 116201 (2018). (DOI: 10.1088/0256-307X/35/11/116201) abstract

Rebuilding the Strain Hardening at a Large Strain in Twinned Au Nanowires, JP Sun and J Han and ZQ Yang and H Liu and D Song and AB Ma and L Fang, NANOMATERIALS, 8, 848 (2018). (DOI: 10.3390/nano8100848) abstract

Mechanical Behaviors of Angle-Ply Black Phosphorus by Molecular Dynamics Simulations, LL Li and R Sun and J Yang, NANOMATERIALS, 8, 758 (2018). (DOI: 10.3390/nano8100758) abstract

Molecular Dynamics Simulation on B3-GaN Thin Films under Nanoindentation, C Chen and HT Li and HG Xiang and XH Peng, NANOMATERIALS, 8, 856 (2018). (DOI: 10.3390/nano8100856) abstract

Wetting Transitions of Liquid Gallium Film on Nanopillar-Decorated Graphene Surfaces, JJ Wang and T Li and YF Li and YR Duan and YY Jiang and H Arandiyan and H Li, MOLECULES, 23, 2407 (2018). (DOI: 10.3390/molecules23102407) abstract

Accurate interatomic force field for molecular dynamics simulation by hybridizing classical and machine learning potentials, P Wang and YC Shao and HT Wang and W Yang, EXTREME MECHANICS LETTERS, 24, 1-5 (2018). (DOI: 10.1016/j.eml.2018.08.002) abstract

Long-range strain correlations in 3D quiescent glass forming liquids, M Hassani and EM Zirdehi and K Kok and P Schall and M Fuchs and F Varnik, EPL, 124, 18003 (2018). (DOI: 10.1209/0295-5075/124/18003) abstract

Lamellae-Parking Garage Structure-Lamellae Transition in Densely Grafted Layers of Amphiphilic Homopolymers: Impact of Polymerization Degree, AA Lazutin and VV Vasilevskaya, ACS OMEGA, 3, 12967-12974 (2018). (DOI: 10.1021/acsomega.8b01643) abstract

Role of Molecular Polarity in Thermal Transport of Boron Nitride- Organic Molecule Composites, RM Ma and X Wan and T Zhang and N Yang and TF Luo, ACS OMEGA, 3, 12530-12534 (2018). (DOI: 10.1021/acsomega.8b02338) abstract

Simulations on methane uptake in tunable pillared porous graphene hybrid architectures, H Jiang and XL Cheng, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 85, 223-231 (2018). (DOI: 10.1016/j.jmgm.2018.09.006) abstract

Atomistic Investigation on Diffusion Welding between Stainless Steel and Pure Ni Based on Molecular Dynamics Simulation, YQ Zhang and SY Jiang, MATERIALS, 11, 1957 (2018). (DOI: 10.3390/ma11101957) abstract

Structure Prediction of Rare Earth Doped BaO and MgO Containing Aluminosilicate Glasses-the Model Case of Gd2O3, M Zekri and A Erlebach and A Herrmann and K Damak and C Russel and M Sierka and R Maalej, MATERIALS, 11, 1790 (2018). (DOI: 10.3390/ma11101790) abstract

Atomic Surface Segregation and Structural Characterization of PdPt Bimetallic Nanoparticles, CA Rodriguez-Proenza and JP Palomares-Baez and MA Chavez-Rojo and AF Garcia-Ruiz and CL Azanza-Ricardo and A Santovena-Uribe and G Luna-Barcenas and JL Rodriguez-Lopez and R Esparza, MATERIALS, 11, 1882 (2018). (DOI: 10.3390/ma11101882) abstract

Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code, G Megariotis and GG Vogiatzis and AP Sgouros and DN Theodorou, POLYMERS, 10, 1156 (2018). (DOI: 10.3390/polym10101156) abstract

Ferrite-to-Austenite and Austenite-to-Martensite Phase Transformations in the Vicinity of a Cementite Particle: A Molecular Dynamics Approach, J Meiser and HM Urbassek, METALS, 8, 837 (2018). (DOI: 10.3390/met8100837) abstract

Comparison of the Mesomorphic Behaviour of 1:1 and 1:2 Mixtures of Charged Gay-Berne GB(4.4,20.0,1,1) and Lennard-Jones Particles, T Margola and K Satoh and G Saielli, CRYSTALS, 8, 371 (2018). (DOI: 10.3390/cryst8100371) abstract

Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)(Eutectic)Cl Systems by Molecular Dynamics Simulation, J Wu and J Wang and HO Ni and GM Lu and JG Yu, APPLIED SCIENCES-BASEL, 8, 1874 (2018). (DOI: 10.3390/app8101874) abstract

Molecular Dynamics Study on the Mechanism of Nanoscale Jet Instability Reaching Supercritical Conditions, QF Fu and YX Zhang and CJ Mo and LJ Yang, APPLIED SCIENCES-BASEL, 8, 1714 (2018). (DOI: 10.3390/app8101714) abstract

An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data, M Brehm and M Thomas, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 2092-2107 (2018). (DOI: 10.1021/acs.jcim.8b00501) abstract

Effect of nitrogen content on the crack growth behavior in the Fe-N alloy at high temperatures via molecular dynamics simulations, N Razmara and R Mohammadzadeh, THEORETICAL AND APPLIED FRACTURE MECHANICS, 97, 30-37 (2018). (DOI: 10.1016/j.tafmec.2018.07.007) abstract

Effect of Polymer Polarity on Ion Transport: A Competition between Ion Aggregation and Polymer Segmental Dynamics, BK Wheatle and NA Lynd and V Ganesan, ACS MACRO LETTERS, 7, 1149-1154 (2018). (DOI: 10.1021/acsmacrolett.8b00594) abstract

Multi-level coarse-grain model of the DEM, D Queteschiner and T Lichtenegger and S Pirker and S Schneiderbauer, POWDER TECHNOLOGY, 338, 614-624 (2018). (DOI: 10.1016/j.powtec.2018.07.033) abstract

Phase transitions and symmetry energy in nuclear pasta, CO Dorso and GA Frank and JA Lopez, NUCLEAR PHYSICS A, 978, 35-64 (2018). (DOI: 10.1016/j.nuclphysa.2018.07.008) abstract

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited, E Braun and SM Moosavi and B Smit, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 5262-5272 (2018). (DOI: 10.1021/acs.jctc.8b00446) abstract

Effects of Ag and Zr solutes on dislocation emission from Sigma 11(332) 110 symmetric tilt grain boundaries in Cu: Bigger is not always better, V Borovikov and MI Mendelev and AH King, INTERNATIONAL JOURNAL OF PLASTICITY, 109, 79-87 (2018). (DOI: 10.1016/j.ijplas.2018.05.009) abstract

A loading-dependent model of critical resolved shear stress, Y Cai and HA Wu and SN Luo, INTERNATIONAL JOURNAL OF PLASTICITY, 109, 1-17 (2018). (DOI: 10.1016/j.ijplas.2018.03.011) abstract

Counteranion Modulated Crystal Growth and Function of One-Dimensional Homochiral Coordination Polymers: Morphology, Structures, and Magnetic Properties, Y Xu and YS Yu and XD Huang and SS Bao and HM Ding and YQ Ma and LM Zheng, INORGANIC CHEMISTRY, 57, 12143-12154 (2018). (DOI: 10.1021/acs.inorgchem.8b01762) abstract

Synthesis of bismuth telluride nanotubes and their simulated thermal properties, A Danine and K Termentzidis and S Schaefer and S Li and W Ensinger and C Boulanger and D Lacroix and N Stein, SUPERLATTICES AND MICROSTRUCTURES, 122, 587-595 (2018). (DOI: 10.1016/j.spmi.2018.06.042) abstract

Interface dominated cooperative nanoprecipitation in interstitial alloys, HC Wang and X Zhang and DS Yan and C Somsen and G Eggeler, NATURE COMMUNICATIONS, 9, 4017 (2018). (DOI: 10.1038/s41467-018-06474-w) abstract

Dynamic 3D chromatin architecture contributes to enhancer specificity and limb morphogenesis, BK Kragesteen and M Spielmann and C Paliou and V Heinrich and R Schopflin and A Esposito and C Annunziatella and S Bianco and AM Chiariello and I Jerkovic and I Harabula and P Guckelberger and M Pechstein and L Wittler and WL Chan and M Franke and DG Lupianez and K Kraft and B Timmermann and M Vingron and A Visel and M Nicodemi and S Mundlos and G Andrey, NATURE GENETICS, 50, 1463-+ (2018). (DOI: 10.1038/s41588-018-0221-x) abstract

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics, S Jha and V Ponce and JM Seminario, JOURNAL OF MOLECULAR MODELING, 24, 290 (2018). (DOI: 10.1007/s00894-018-3814-5) abstract

Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix under simulated sintering conditions, AJ Bedard and EJ Barbero, COMPUTATIONAL PARTICLE MECHANICS, 5, 593-605 (2018). (DOI: 10.1007/s40571-018-0192-9) abstract

Revealing the 3D structure of graphene defects, C Hofer and C Kramberger and MRA Monazam and C Mangler and A Mittelberger and G Argentero and J Kotakoski and JC Meyer, 2D MATERIALS, 5, 045029 (2018). (DOI: 10.1088/2053-1583/aaded7) abstract

Structural evolution of titanium dioxide during reduction in high- pressure hydrogen, S Selcuk and XH Zhao and A Selloni, NATURE MATERIALS, 17, 923-+ (2018). (DOI: 10.1038/s41563-018-0135-0) abstract

The mechanism of the ultrafast crystal growth of pure metals from their melts, G Sun and J Xu and P Harrowell, NATURE MATERIALS, 17, 881-+ (2018). (DOI: 10.1038/s41563-018-0174-6) abstract

Mechanical Response of Au Foams of Varying Porosity from Atomistic Simulations, N Beets and D Farkas, JOM, 70, 2185-2191 (2018). (DOI: 10.1007/s11837-018-3050-6) abstract

Viscosity of Aluminum during the Glass Transition Process, According to Molecular Dynamics, EM Kirova and GE Norman and VV Pisarev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 92, 1865-1869 (2018). (DOI: 10.1134/S0036024418100126) abstract

Static and dynamic characteristics of SO2-O-2 aqueous solution in the microstructure of porous carbon materials, S Yin and YQ Chen and YL Li and WL Cen and HQ Yin, FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, 12, 12 (2018). (DOI: 10.1007/s11783-018-1058-3) abstract

A molecular dynamics investigation on effects of nanostructures on thermal it Check tor conductance across a nanochannel, T Lin and J Li and X Quan and P Cheng, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 97, 118-124 (2018). (DOI: 10.1016/j.icheatmasstransfer.2018.05.025) abstract

Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag, ZL Pan and V Borovikov and MI Mendelev and F Sansoz, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 075004 (2018). (DOI: 10.1088/1361-651X/aadea3) abstract

Static atomic-scale structural heterogeneity and its effects on glass formation and dynamics of metallic glasses, XJ Liu and SD Wang and HY Fan and YF Ye and H Wang and Y Wu and ZP Lu, INTERMETALLICS, 101, 133-143 (2018). (DOI: 10.1016/j.intermet.2018.08.001) abstract

The role of the interface stiffness tensor on grain boundary dynamics, F Abdeljawad and SM Foiles and AP Moore and AR Hinkle and CM Barr and NM Heckman and K Hattar and BL Boyce, ACTA MATERIALIA, 158, 440-453 (2018). (DOI: 10.1016/j.actamat.2018.06.025) abstract

Spall strength dependence on grain size and strain rate in tantalum, TP Remington and EN Hahn and S Zhao and R Flanagan and JCE Mertens and S Sabbaghianrad and TG Langdon and CE Wehrenberg and BR Maddox and DC Swift and BA Remington and N Chawla and MA Meyers, ACTA MATERIALIA, 158, 313-329 (2018). (DOI: 10.1016/j.actamat.2018.07.048) abstract

Shock-induced amorphization in silicon carbide, S Zhao and R Flanagan and EN Hahn and B Kad and BA Remington and CE Wehrenberg and R Cauble and K More and MA Meyers, ACTA MATERIALIA, 158, 206-213 (2018). (DOI: 10.1016/j.actamat.2018.07.047) abstract

Uniaxial compression of silicon nanoparticles: An atomistic study on the shape and size effects, D Kilymis and C Gerard and J Amodeo and UV Waghmare and L Pizzagalli, ACTA MATERIALIA, 158, 155-166 (2018). (DOI: 10.1016/j.actamat.2018.07.063) abstract

Cross-slip of long dislocations in FCC solid solutions, WG Nohring and WA Curtin, ACTA MATERIALIA, 158, 95-117 (2018). (DOI: 10.1016/j.actamat.2018.05.027) abstract

Student cluster competition 2017, team Tsinghua University: Reproducing vectorization of the tersoff multi-body potential on the Intel Skylake and NVIDIA Volta architectures, KCJ Lau and YX Li and L Xie and Q Xie and BC Li and Y Chen and GY Feng and JP Yu and XJ Yu and M Wang and WT Han and JD Zhai, PARALLEL COMPUTING, 78, 47-53 (2018). (DOI: 10.1016/j.parco.2018.07.002) abstract

Small size effect on the wrinkling hierarchy in constrained monolayer graphene, JZ Zhao and XM Guo and L Lu, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 131, 19-25 (2018). (DOI: 10.1016/j.ijengsci.2018.06.007) abstract

Molecular dynamics simulations on self-healing behavior of photo- polymerization network, XR Zheng and H Yang and YG Sun and YQ Zhang and YF Guo, SMART MATERIALS AND STRUCTURES, 27, 105013 (2018). (DOI: 10.1088/1361-665X/aad7a1) abstract

Freezing of water confined in porous materials: role of adsorption and unfreezable threshold, C Zhang and Z Liu, ACTA GEOTECHNICA, 13, 1203-1213 (2018). (DOI: 10.1007/s11440-018-0637-6) abstract

Vibrational analysis of single-walled carbon nanotubes filled with gold nanowires using MD simulations, S Ajori and H Parsapour and R Ansari, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 104, 327-332 (2018). (DOI: 10.1016/j.physe.2018.08.005) abstract

Studying the effects of longitudinal and transverse defects on the failure of hybrid graphene-boron nitride sheets: A molecular dynamics simulation, KE Eshkalak and S Sadeghzadeh and M Jalaly, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 104, 71-81 (2018). (DOI: 10.1016/j.physe.2018.07.018) abstract

Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 277 (2018). (DOI: 10.1007/s00894-018-3813-6) abstract

50 million atoms scale molecular dynamics modelling on a single consumer graphics card, GB Xiao and MJ Ren and HB Hong, ADVANCES IN ENGINEERING SOFTWARE, 124, 66-72 (2018). (DOI: 10.1016/j.advengsoft.2018.08.004) abstract

Molecular dynamics simulation studies on mechanical properties of standalone ligaments and networking nodes, a connection to nanoporous material, HM Liu and LJ He and N Abdolrahim, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 075001 (2018). (DOI: 10.1088/1361-651X/aad8ce) abstract

Revisiting electrolyte thermodynamic models: Insights from molecular simulations, N Hossain and A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 64, 3728-3734 (2018). (DOI: 10.1002/aic.16327) abstract

Liquid-crystal Assembly of Semiflexible-coil/Homopolymer Blends: a Dissipative Particle Dynamics Study, YY Wang and QL Song and LL He, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 1200-1206 (2018). (DOI: 10.1007/s10118-018-2122-y) abstract

Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC, C Liu and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 509, 392-400 (2018). (DOI: 10.1016/j.jnucmat.2018.07.010) abstract

Primary radiation damage of Fe-10%Cr models under uniaxial, biaxial, and hydrostatic pressure using MD simulation, M Abu-Shams and I Shabib, JOURNAL OF NUCLEAR MATERIALS, 509, 335-342 (2018). (DOI: 10.1016/j.jnucmat.2018.07.016) abstract

Interstitial migration behavior and defect evolution in ion irradiated pure nickel and Ni-xFe binary alloys, CY Lu and T Yang and LN Niu and Q Peng and K Jin and ML Crespillo and G Velisa and HZ Xue and FF Zhang and PY Xiu and YW Zhang and F Gao and HB Bei and WJ Weber and LM Wang, JOURNAL OF NUCLEAR MATERIALS, 509, 237-244 (2018). (DOI: 10.1016/j.jnucmat.2018.07.006) abstract

Effects of solute-SIA binding energy on defect production behaviors in Fe-based alloys, YX Zhang and D Schwen and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 509, 124-133 (2018). (DOI: 10.1016/j.jnucmat.2018.06.031) abstract

Modelling of dislocation-solute interaction in ODS steels: Analytic bond-order potential for the iron-yttrium system, M Mock and K Albe, JOURNAL OF NUCLEAR MATERIALS, 509, 102-113 (2018). (DOI: 10.1016/j.jnucmat.2018.06.026) abstract

Theoretical study of the performance of refractory materials for extreme conditions applications, C Pecoraro and S Cuesta-Lopez, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 432, 24-28 (2018). (DOI: 10.1016/j.nimb.2018.07.010) abstract

Explosive boiling of nano-liquid argon films on high temperature platinum walls: Effects of surface wettability and film thickness, YH Wang and SY Wang and G Lu and XD Wang, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 132, 610-617 (2018). (DOI: 10.1016/j.ijthermalsci.2018.07.007) abstract

Molecular dynamics simulation of thermal boundary conductance between horizontally aligned carbon nanotube and graphene, ZL Wang and J Li and KP Yuan, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 132, 589-596 (2018). (DOI: 10.1016/j.ijthermalsci.2018.07.004) abstract

NiFe local ordering in segregated Ni3Fe alloys: A simulation study using angular dependent potential, A Mangla and G Deo and PA Apte, COMPUTATIONAL MATERIALS SCIENCE, 153, 449-460 (2018). (DOI: 10.1016/j.commatsci.2018.07.022) abstract

Atomic rearrangements at migration of symmetric tilt grain boundaries in vanadium, DS Kryzhevich and KP Zolnikov and AV Korchuganov, COMPUTATIONAL MATERIALS SCIENCE, 153, 445-448 (2018). (DOI: 10.1016/j.commatsci.2018.07.024) abstract

Dislocation mobility and Peierls stress of c-type screw dislocations in GaN from molecular dynamics, NS Weingarten, COMPUTATIONAL MATERIALS SCIENCE, 153, 409-416 (2018). (DOI: 10.1016/j.commatsci.2018.07.014) abstract

Deformation of metals under dynamic loading: Characterization via atomic-scale orientation mapping, JC E and MX Tang and D Fan and L Wang and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 153, 338-347 (2018). (DOI: 10.1016/j.commatsci.2018.06.020) abstract

Molecular dynamics study of two dimensional silicon dioxides with in- plane negative Poisson's ratio, S Safaei and R Tavakoli and M Jafary- Zadeh, COMPUTATIONAL MATERIALS SCIENCE, 153, 258-267 (2018). (DOI: 10.1016/j.commatsci.2018.06.042) abstract

Molecular dynamics simulation to investigate the orientation effects on nanoscale cutting of single crystal copper, A Sharma and D Datta and R Balasubramaniam, COMPUTATIONAL MATERIALS SCIENCE, 153, 241-250 (2018). (DOI: 10.1016/j.commatsci.2018.07.002) abstract

Slow relaxation dynamics in binary glasses during stress-controlled, tension-compression cyclic loading, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 153, 235-240 (2018). (DOI: 10.1016/j.commatsci.2018.06.044) abstract

A critical study of the parameters governing molecular dynamics simulations of nanostructured materials, AR Alian and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 153, 183-199 (2018). (DOI: 10.1016/j.commatsci.2018.06.028) abstract

Effect of hydrostatic pressure on thermally induced phase transformation in NiTi alloy: A molecular dynamics study, JL Wan and ZB Chen and SJ Qin and JX Shang, COMPUTATIONAL MATERIALS SCIENCE, 153, 119-125 (2018). (DOI: 10.1016/j.commatsci.2018.06.035) abstract

Evaluation of the reactive molecular dynamics method for Research on flame retardants: ATH-filled polyethylene, J Vaari and A Paajanen, COMPUTATIONAL MATERIALS SCIENCE, 153, 103-112 (2018). (DOI: 10.1016/j.commatsci.2018.06.032) abstract

Mechanical and electronic properties of graphene nanomesh heterojunctions, J Zhang and WX Zhang and T Ragab and C Basaran, COMPUTATIONAL MATERIALS SCIENCE, 153, 64-72 (2018). (DOI: 10.1016/j.commatsci.2018.06.026) abstract

Molecular dynamics study on the mechanical properties of carbon doped single-layer polycrystalline boron-nitride nanosheets, AN Jam and R Abadi and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 153, 16-27 (2018). (DOI: 10.1016/j.commatsci.2018.06.011) abstract

Pyramidal II to basal transformation of 'c plus a' edge dislocations in Mg-Y alloys, R Ahmad and ZX Wu and S Groh and WA Curtin, SCRIPTA MATERIALIA, 155, 114-118 (2018). (DOI: 10.1016/j.scriptamat.2018.06.026) abstract

Modeling and simulations of nanofluids using classical molecular dynamics: Particle size and temperature effects on thermal conductivity, E Achhal and H Jabraoui and S Zeroual and H Loulijat and A Hasnaoui and S Ouaskit, ADVANCED POWDER TECHNOLOGY, 29, 2434-2439 (2018). (DOI: 10.1016/j.apt.2018.06.023) abstract

Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux, DUB Aussems and KM Bal and TW Morgan and MCM van de Sanden and EC Neyts, CARBON, 137, 527-532 (2018). (DOI: 10.1016/j.carbon.2018.05.051) abstract

Mechanical abnormality in graphene-based lamellar superstructures, B Morris and M Becton and XQ Wang, CARBON, 137, 196-206 (2018). (DOI: 10.1016/j.carbon.2018.05.022) abstract

Substrate effect on electrical conductance at a nanoasperity-graphene contact, XL Hu and J Lee and D Berman and A Martini, CARBON, 137, 118-124 (2018). (DOI: 10.1016/j.carbon.2018.05.028) abstract

Molecular dynamics investigation on enhancement of heat transfer between electrified solid surface and liquid water, BB Wang and ZM Xu and XD Wang and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 125, 756-760 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.04.139) abstract

Atomistic modeling of thermo-mechanical properties of cubic SiC, B Szpunar and L Malakkal and J Rahman and JA Szpunar, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 4753-4762 (2018). (DOI: 10.1111/jace.15712) abstract

Transparency in graphene mediated evaporation, YF Huang and J Lu and S Meng, 2D MATERIALS, 5, 041001 (2018). (DOI: 10.1088/2053-1583/aac9ff) abstract

Energetics and structures of hydrogen-vacancy clusters in tungsten based on genetic algorithm, LF Wang and XL Shu and GH Lu and F Gao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 107022 (2018). (DOI: 10.1007/s11433-018-9220-3) abstract

Molecular dynamics study of nanodroplet diffusion on smooth solid surfaces, ZX Niu and T Huang and Y Chen, FRONTIERS OF PHYSICS, 13, 137804 (2018). (DOI: 10.1007/s11467-018-0772-4) abstract

Atomic scale analysis of the corrosion characteristics of Cu-Li solid- liquid interfaces, C Xu and XC Meng and XG Sun and XL Gan and P Li and SF Xiao and HQ Deng and XF Li and WY Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 763, 1-10 (2018). (DOI: 10.1016/j.jallcom.2018.05.320) abstract

Quantized prediction of coefficients of thermal expansion of 3-D CNT- Graphene junctioned carbon nanostructures, S Sihn and AK Roy and BL Farmer, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 46-53 (2018). (DOI: 10.1016/j.compscitech.2018.01.005) abstract

Simulating the effects of carbon nanotube continuity and interfacial bonding on composite strength and stiffness, BD Jensen and GM Odegard and JW Kim and G Sauti and EJ Siochi and KE Wise, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 10-19 (2018). (DOI: 10.1016/j.compscitech.2018.02.008) abstract

Machine learning electron density in sulfur crosslinked carbon nanotubes, JM Alred and KV Bets and Y Xie and BI Yakobson, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 3-9 (2018). (DOI: 10.1016/j.compscitech.2018.03.035) abstract

Shear rate dependent margination of sphere-like, oblate-like and prolate-like micro-particles within blood flow, HL Ye and ZQ Shen and Y Li, SOFT MATTER, 14, 7401-7419 (2018). (DOI: 10.1039/c8sm01304g) abstract

Flexibility of nanolayers and stacks: implications in the nanostructuration of clays, T Honorio and L Brochard and M Vandamme and A Lebee, SOFT MATTER, 14, 7354-7367 (2018). (DOI: 10.1039/c8sm01359d) abstract

Competing roles of interfaces and matrix grain size in the deformation and failure of polycrystalline Cu-graphene nanolayered composites under shear loading, S Zhang and YF Xu and XY Liu and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23694-23701 (2018). (DOI: 10.1039/c8cp04481c) abstract

Towards a coarse-grained model of the peptoid backbone: the case of N,N-dimethylacetamide, P Du and SW Rick and R Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23386-23396 (2018). (DOI: 10.1039/c8cp03283a) abstract

Continuously variable atomic structure in monatomic metallic glasses through active icosahedral dynamics below glass transition temperature, DH Xu and FZ Chen, JOURNAL OF APPLIED PHYSICS, 124, 125101 (2018). (DOI: 10.1063/1.5049448) abstract

Diffusivity and Solubility of Oxygen in Solvents for Metal/Oxygen Batteries: A Combined Theoretical and Experimental Study, A Schurmann and R Haas and M Murat and N Kuritz and M Balaish and Y Ein-Eli and J Janek and A Natan and D Schroder, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 165, A3095-A3099 (2018). (DOI: 10.1149/2.0601813jes) abstract

Dynamics of a binary mixture of non-spherical molecules: Test of Hydrodynamic predictions, S Sarkar and T Samanta and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 149, 124508 (2018). (DOI: 10.1063/1.5045784) abstract

Coarse-grained modeling of multiphase interactions at microscale, P Huang and LM Shen and YX Gan and GD Nguyen and A El-Zein and F Maggi, JOURNAL OF CHEMICAL PHYSICS, 149, 124505 (2018). (DOI: 10.1063/1.5038903) abstract

Density correlation in liquid surfaces: Bedeaux-Weeks high order terms and non capillary wave background, J Hernandez-Munoz and E Chacon and P Tarazona, JOURNAL OF CHEMICAL PHYSICS, 149, 124704 (2018). (DOI: 10.1063/1.5049874) abstract

Piezoelectric effects on the resonance frequencies of boron nitride nanosheets, J Zhang and JL Zhou, NANOTECHNOLOGY, 29, 395703 (2018). (DOI: 10.1088/1361-6528/aad1b5) abstract

Lower Limit of Interfacial Thermal Resistance across the Interface between an Imidazolium Ionic Liquid and Solid Surface, C Qian and YL Wang and HY He and F Huo and N Wei and SJ Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22194-22200 (2018). (DOI: 10.1021/acs.jpcc.8b06974) abstract

Prediction of chi Parameter of Polymer Blends by Combining Molecular Simulations and Integral Equation Theory, A Ravichandran and CC Chen and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 9022-9031 (2018). (DOI: 10.1021/acs.jpcb.8b06684) abstract

Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine- Learned Interatomic Potential, FC Mocanu and K Konstantinou and TH Lee and N Bernstein and VL Deringer and G Csanyi and SR Elliott, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8998-9006 (2018). (DOI: 10.1021/acs.jpcb.8b06476) abstract

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy, T Brinzer and CA Daly and C Allison and S Garrett-Roe and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8931-8942 (2018). (DOI: 10.1021/acs.jpcb.8b05659) abstract

Mechanism of contact pressure-induced friction at the amorphous carbon/alpha olefin interface, XW Li and AY Wang and KR Lee, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 53 (2018). (DOI: 10.1038/s41524-018-0111-x) abstract

All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene, PAT Olsson and PJ in't Veld and E Andreasson and E Bergvall and EP Jutemar and V Petersson and GC Rutledge and M Kroon, POLYMER, 153, 305-316 (2018). (DOI: 10.1016/j.polymer.2018.07.075) abstract

Nanoscale Resolution of Electric-field Induced Motion in Ionic Diblock Copolymer Thin Films, JW Dugger and W Li and MT Chen and TE Long and RJL Welbourn and MWA Skoda and JF Browning and R Kumar and BS Lokitz, ACS APPLIED MATERIALS & INTERFACES, 10, 32678-32687 (2018). (DOI: 10.1021/acsami.8b11220) abstract

Surface Fluctuations Dominate the Slow Glassy Dynamics of Polymer- Grafted Colloid Assemblies, M Asai and A Cacciuto and SK Kumar, ACS CENTRAL SCIENCE, 4, 1179-1184 (2018). (DOI: 10.1021/acscentsci.8b00352) abstract

Modelling realistic microgels in an explicit solvent, F Camerin and N Gnan and L Rovigatti and E Zaccarelli, SCIENTIFIC REPORTS, 8, 14426 (2018). (DOI: 10.1038/s41598-018-32642-5) abstract

From Graphene-like Sheet Stabilized Emulsions to Composite Polymeric Foams: Molecular Dynamics Simulations, ZL Wang and HY Liang and DH Adamson and AV Dobrynin, MACROMOLECULES, 51, 7360-7367 (2018). (DOI: 10.1021/acs.macromol.8b01082) abstract

Solvent and Substrate Induced Synergistic Ordering in Block Copolymer Thin Films, A Modi and A Karim and M Tsige, MACROMOLECULES, 51, 7186-7196 (2018). (DOI: 10.1021/acs.macromol.8b00816) abstract

The Effect of Intrachain Cross-Linking on the Thermomechanical Behavior of Bulk Polymers Assembled Solely from Single Chain Polymer Nanoparticles, S Bae and O Galant and CE Diesendruck and MN Silberstein, MACROMOLECULES, 51, 7160-7168 (2018). (DOI: 10.1021/acs.macromol.8b01027) abstract

A Rationally Designed Route to the One-Pot Synthesis of Right Bipyramidal Nanocrystals of Copper, ZH Lyu and MH Xie and KD Gilroy and ZD Hood and M Zhao and S Zhou and JY Liu and YN Xia, CHEMISTRY OF MATERIALS, 30, 6469-6477 (2018). (DOI: 10.1021/acs.chemmater.8b02913) abstract

Effect of pentagonal-coordinated surface on crystal nucleation of an undercooled melt, A Pasturel and N Jakse, SCIENTIFIC REPORTS, 8, 14314 (2018). (DOI: 10.1038/s41598-018-32594-w) abstract

Short and medium-range orders in Co3Al metallic glass, M Kbirou and S Trady and A Hasnaoui and M Mazroui, CHEMICAL PHYSICS, 513, 58-66 (2018). (DOI: 10.1016/j.chemphys.2018.06.018) abstract

Capillary forces on a small particle at a liquid-vapor interface: Theory and simulation, YF Tang and SF Cheng, PHYSICAL REVIEW E, 98, 032802 (2018). (DOI: 10.1103/PhysRevE.98.032802) abstract

Design of binary polymer brushes with tuneable functionality, I Bos and H Merlitz and A Rosenthal and P Uhlmann and JU Sommer, SOFT MATTER, 14, 7237-7245 (2018). (DOI: 10.1039/c8sm01108g) abstract

Coarse-graining simulation approaches for polymer melts: the effect of potential range on computational efficiency, M Dinpajooh and MG Guenza, SOFT MATTER, 14, 7126-7144 (2018). (DOI: 10.1039/c8sm00868j) abstract

Nanoparticle-induced ion-sensitive reduction in decane-water interfacial tension, BY Wen and CZ Sun and BF Bai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22796-22804 (2018). (DOI: 10.1039/c8cp04041a) abstract

Probing the chirality-dependent elastic properties and crack propagation behavior of single and bilayer stanene, A Mahata and T Mukhopadhyay, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22768-22782 (2018). (DOI: 10.1039/c8cp03892a) abstract

The thermal boundary resistance at semiconductor interfaces: a critical appraisal of the Onsager vs. Kapitza formalisms, R Rurali and X Cartoixa and D Bedeaux and S Kjelstrup and L Colombo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22623-22628 (2018). (DOI: 10.1039/c8cp02104j) abstract

Viscous interfacial layer formation causes electroosmotic mobility reversal in monovalent electrolytes, M Rezaei and AR Azimian and AR Pishevar and DJ Bonthuis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22517-22524 (2018). (DOI: 10.1039/c8cp03655a) abstract

Optical properties and charge distribution in rod- shape DNA- silver cluster emitters, MI Taccone and M Berdakin and GA Pino and CG Sanchez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22510-22516 (2018). (DOI: 10.1039/c8cp03895c) abstract

Rolling and slipping of droplets on superhydrophobic surfaces, AFW Smith and K Mahelona and SC Hendy, PHYSICAL REVIEW E, 98, 033113 (2018). (DOI: 10.1103/PhysRevE.98.033113) abstract

Glass relaxation and hysteresis of the glass transition by molecular dynamics simulations, ZG Liu and YS Hu and X Li and WY Song and S Goyal and M Micoulaut and M Bauchy, PHYSICAL REVIEW B, 98, 104205 (2018). (DOI: 10.1103/PhysRevB.98.104205) abstract

Multipoint segmental repulsive potential for entangled polymer simulations with dissipative particle dynamics, N Iwaoka and K Hagita and H Takano, JOURNAL OF CHEMICAL PHYSICS, 149, 114901 (2018). (DOI: 10.1063/1.5046755) abstract

Dynamic formation of nanodiamond precursors from the decomposition of carbon suboxide (C3O2) under extreme conditions-A ReaxFF study, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 149, 114301 (2018). (DOI: 10.1063/1.5028456) abstract

Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys, G Arora and KD Rawat and DS Aidhy, JOURNAL OF APPLIED PHYSICS, 124, 115303 (2018). (DOI: 10.1063/1.5027521) abstract

Pressure-Induced Densification of Ice I-h under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models, Q Guo and MR Ghaani and PK Nandi and NJ English, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5267-5274 (2018). (DOI: 10.1021/acs.jpclett.8b02270) abstract

Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (11(2)over-bar0) Interfaces, M DelloStritto and SM Piontek and ML Klein and E Borguet, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 21284-21294 (2018). (DOI: 10.1021/acs.jpcc.8b02809) abstract

Theory of thin-film-mediated exfoliation of van der Waals bonded layered materials, H Sun and EW Sirott and J Mastandrea and HM Gramling and YZ Zhou and M Poschmann and HK Taylor and JW Ager and DC Chrzan, PHYSICAL REVIEW MATERIALS, 2, 094004 (2018). (DOI: 10.1103/PhysRevMaterials.2.094004) abstract

110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials, JJ Moller and M Mrovec and I Bleskov and J Neugebauer and T Hammerschmidt and R Drautz and C Elsasser and T Hickel and E Bitzek, PHYSICAL REVIEW MATERIALS, 2, 093606 (2018). (DOI: 10.1103/PhysRevMaterials.2.093606) abstract

Methane Hydrate Nucleation within Elastic Confined Spaces: Suitable Spacing and Elasticity Can Accelerate the Nucleation, JP Hou and DS Bai and W Zhou, LANGMUIR, 34, 10889-10896 (2018). (DOI: 10.1021/acs.langmuir.8b02387) abstract

Chiral Separation via Molecular Sieving: A Computational Screening of Suitable Functionalizations for Nanoporous Graphene, SM Fruehwirth and R Meyer and AW Hauser, CHEMPHYSCHEM, 19, 2331-2339 (2018). (DOI: 10.1002/cphc.201800413) abstract

Graphene/hexagonal boron nitride heterostructures: Mechanical properties and fracture behavior from nanoindentation simulations, G Mallick and RM Elder, APPLIED PHYSICS LETTERS, 113, 121902 (2018). (DOI: 10.1063/1.5047782) abstract

A local resonance mechanism for thermal rectification in pristine/branched graphene nanoribbon junctions, XK Chen and J Liu and ZX Xie and Y Zhang and YX Deng and KQ Chen, APPLIED PHYSICS LETTERS, 113, 121906 (2018). (DOI: 10.1063/1.5053233) abstract

Microstructure- and concentration-dependence of lithium diffusion in the silicon anode: Kinetic Monte Carlo simulations and complex network analysis, C Chang and XY Li and ZP Xu, APPLIED PHYSICS LETTERS, 113, 121904 (2018). (DOI: 10.1063/1.5022334) abstract

Three-dimensional X-ray diffraction imaging of dislocations in polycrystalline metals under tensile loading, MJ Cherukara and R Pokharel and TS O'Leary and JK Baldwin and E Maxey and W Cha and J Maser and RJ Harder and SJ Fensin and RL Sandberg, NATURE COMMUNICATIONS, 9, 3776 (2018). (DOI: 10.1038/s41467-018-06166-5) abstract

Molecular dynamics study on the weakening effect of moisture content on graphene oxide reinforced cement composite, Y Zhang and TJ Yang and YT Jia and DS Hou and HB Li and JY Jiang and JR Zhang, CHEMICAL PHYSICS LETTERS, 708, 177-182 (2018). (DOI: 10.1016/j.cplett.2018.08.023) abstract

Size dependent flexoelectric and mechanical properties of barium titanate nanobelt: A molecular dynamics study, B He and B Javvaji and XY Zhuang, PHYSICA B-CONDENSED MATTER, 545, 527-535 (2018). (DOI: 10.1016/j.physb.2018.01.031) abstract

The nature of liquid structure and liquid-liquid phase transition via the atoms loyalty model, SL Zhang and CG Xue and XY Wang and W Gao, PHYSICA B-CONDENSED MATTER, 545, 433-437 (2018). (DOI: 10.1016/j.physb.2018.07.009) abstract

Role of atomic-scale chemical heterogeneities in improving the plasticity of Cu-Zr-Ag bulk amorphous alloys, HK Kim and JP Ahn and BJ Lee and KW Park and JC Lee, ACTA MATERIALIA, 157, 209-217 (2018). (DOI: 10.1016/j.actamat.2018.07.040) abstract

Size and shape-dependent melting mechanism of Pd nanoparticles, M Kateb and M Azadeh and P Marashi and S Ingvarsson, JOURNAL OF NANOPARTICLE RESEARCH, 20, UNSP 251 (2018). (DOI: 10.1007/s11051-018-4355-7) abstract

Nonlinear elastic response of single crystal Cu under uniaxial loading by molecular dynamics study, L Zhang and C Lu and AK Tie, MATERIALS LETTERS, 227, 236-239 (2018). (DOI: 10.1016/j.matlet.2018.05.094) abstract

Statistical analysis of grain boundary mobility in Al simulated using a modified synthetic driving force molecular dynamics method, L Yang and CM Lai and SY Li, MATERIALS LETTERS, 227, 90-92 (2018). (DOI: 10.1016/j.matlet.2018.05.044) abstract

Formation of stretched fibrils and nanohybrid shish-kebabs in isotactic polypropylene-based nanocomposites by application of a dynamic oscillatory shear, LW Li and W Li and LH Geng and BY Chen and HY Mi and KL Hong and XF Peng and TR Kuang, CHEMICAL ENGINEERING JOURNAL, 348, 546-556 (2018). (DOI: 10.1016/j.cej.2018.04.197) abstract

First-principles study on the hydroxyl migration from inner to surface in hydroxyapatite, X Wang and L Zhang and Q Zeng and G Jiang and ML Yang, APPLIED SURFACE SCIENCE, 452, 381-388 (2018). (DOI: 10.1016/j.apsusc.2018.05.050) abstract

Molecular dynamics study of water evaporation enhancement through a capillary graphene bilayer with tunable hydrophilicity, HT Kieu and B Liu and H Zhang and K Zhou and AWK Law, APPLIED SURFACE SCIENCE, 452, 372-380 (2018). (DOI: 10.1016/j.apsusc.2018.04.216) abstract

Understanding three-body contributions to coarse-grained force fields, C Scherer and D Andrienko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22387-22394 (2018). (DOI: 10.1039/c8cp00746b) abstract

Molecular investigation of the wettability of rough surfaces using molecular dynamics simulation, H Yaghoubi and M Foroutan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22308-22319 (2018). (DOI: 10.1039/c8cp03762k) abstract

Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study, SJ Mandizadeh and EK Goharshadi and G Akhlamadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22241-22248 (2018). (DOI: 10.1039/c8cp02820f) abstract

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations, GCQ da Silva and TM Cardozo and GW Amarante and CRA Abreu and BAC Horta, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21988-21998 (2018). (DOI: 10.1039/c8cp02455c) abstract

Methanol as a hydrate inhibitor and hydrate activator, B Kvamme and J Selvag and N Saeidi and T Kuznetsova, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21968-21987 (2018). (DOI: 10.1039/c8cp02447b) abstract

Characterization of ZnO as substrate for DSSC, CM Wettstein and CG Sanchez, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21910-21916 (2018). (DOI: 10.1039/c8cp01709c) abstract

Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites with polymer-grafted nanorods, FZ Li and XH Duan and H Zhang and B Li and J Liu and YY Gao and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21822-21831 (2018). (DOI: 10.1039/c8cp02809e) abstract

Interface Roughness, Carrier Localization, and Wave Function Overlap in c-Plane (In, Ga) N/GaN Quantum Wells: Interplay of Well Width, Alloy Microstructure, Structural Inhomogeneities, and Coulomb Effects, DSP Tanner and JM McMahon and S Schulz, PHYSICAL REVIEW APPLIED, 10, 034027 (2018). (DOI: 10.1103/PhysRevApplied.10.034027) abstract

Temperature effects in the thermal conductivity of aligned amorphous polyethylene-A molecular dynamics study, R Muthaiah and J Garg, JOURNAL OF APPLIED PHYSICS, 124, 105102 (2018). (DOI: 10.1063/1.5041000) abstract

On the universality of the flow properties of soft- particle glasses, TF Liu and F Khabaz and RT Bonnecaze and M Cloitre, SOFT MATTER, 14, 7064-7074 (2018). (DOI: 10.1039/c8sm01153b) abstract

3-D manipulation of a single nano-droplet on graphene with an electrowetting driving scheme: critical condition and tunability, J Zeng and SW Zhang and KR Tang and G Chen and W Yuan and Y Tang, NANOSCALE, 10, 16079-16086 (2018). (DOI: 10.1039/c8nr03330g) abstract

Evaluating the effect of different test parameters on the tensile mechanical properties of single crystal silver nanowires using molecular dynamics simulation, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 247 (2018). (DOI: 10.1007/s11051-018-4339-7) abstract

Molecular Simulations of Binary Gas Mixture Transport and Separation in Slit Nanopores, TH Wu and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20727-20735 (2018). (DOI: 10.1021/acs.jpcc.8b04976) abstract

Investigation of Li+ Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf2-Doped Ionic Liquid- Vinylene Carbonate Mixture, E Bolimowska and F Castiglione and J Devemy and H Rouault and A Mele and AAH Padua and CC Santini, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8560-8569 (2018). (DOI: 10.1021/acs.jpcb.8b05231) abstract

Polarizable Molecular Dynamics and Experiments of 1,2-Dimethoxyethane Electrolytes with Lithium and Sodium Salts: Structure and Transport Properties, TP Liyana-Arachchi and JB Haskins and CM Burke and KM Diederichsen and BD McCloskey and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8548-8559 (2018). (DOI: 10.1021/acs.jpcb.8b03445) abstract

Negatively charged nanoporous membrane for a dendrite-free alkaline zinc-based flow battery with long cycle life, ZZ Yuan and XQ Liu and WB Xu and YQ Duan and HM Zhang and XF Li, NATURE COMMUNICATIONS, 9, 3731 (2018). (DOI: 10.1038/s41467-018-06209-x) abstract

Memory formation in cyclically deformed amorphous solids and sphere assemblies, M Adhikari and S Sastry, EUROPEAN PHYSICAL JOURNAL E, 41, 105 (2018). (DOI: 10.1140/epje/i2018-11717-5) abstract

Supported Two-Dimensional Materials under Ion Irradiation: The Substrate Governs Defect Production, S Kretschmer and M Maslov and S Ghaderzadeh and M Ghorbani-Asl and G Hlawacek and AV Krasheninnikov, ACS APPLIED MATERIALS & INTERFACES, 10, 30827-30836 (2018). (DOI: 10.1021/acsami.8b08471) abstract

Atomistic modeling of grain boundary motion as a random walk, DK Chen and Y Kulkarni, PHYSICAL REVIEW MATERIALS, 2, 093605 (2018). (DOI: 10.1103/PhysRevMaterials.2.093605) abstract

Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge, M Jongmanns and R Raj and DE Wolf, NEW JOURNAL OF PHYSICS, 20, 093013 (2018). (DOI: 10.1088/1367-2630/aadd5a) abstract

The race to the bottom: approaching the ideal glass?, CP Royall and F Turci and S Tatsumi and J Russo and J Robinson, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 363001 (2018). (DOI: 10.1088/1361-648X/aad10a) abstract

Design Rules for Highly Conductive Polymeric Ionic Liquids from Molecular Dynamics Simulations, YZ Cheng and JH Yang and JH Hung and TK Patra and DS Simmons, MACROMOLECULES, 51, 6630-6644 (2018). (DOI: 10.1021/acs.macromol.8b00572) abstract

Entropic forces drive clustering and spatial localization of influenza A M2 during viral budding, JJ Madsen and JMA Grime and JS Rossman and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, E8595-E8603 (2018). (DOI: 10.1073/pnas.1805443115) abstract

Re-entrant Phase Transitions and Dynamics of a Nanoconfined Ionic Liquid, S Mossa, PHYSICAL REVIEW X, 8, 031062 (2018). (DOI: 10.1103/PhysRevX.8.031062) abstract

Scaling Behavior of Anisotropy Relaxation in Deformed Polymers, CN Lam and WS Xu and WR Chen and Z Wang and CB Stanley and JMY Carrillo and D Uhrig and WY Wang and KL Hong and Y Liu and L Porcar and C Do and GS Smith and BG Sumpter and YY Wang, PHYSICAL REVIEW LETTERS, 121, 117801 (2018). (DOI: 10.1103/PhysRevLett.121.117801) abstract

Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals, XG Li and CZ Hu and C Chen and Z Deng and J Luo and SP Ong, PHYSICAL REVIEW B, 98, 094104 (2018). (DOI: 10.1103/PhysRevB.98.094104) abstract

Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization, HC Herbol and WC Hu and P Frazier and P Clancy and M Poloczek, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 51 (2018). (DOI: 10.1038/s41524-018-0106-7) abstract

Predictive modeling of misfit dislocation induced strain relaxation effect on self-rolling of strain-engineered nanomembranes, C Chen and PF Song and FC Meng and PF Ou and XY Liu and J Song, APPLIED PHYSICS LETTERS, 113, 112104 (2018). (DOI: 10.1063/1.5046314) abstract

Free energy of grain boundary phases: Atomistic calculations for Sigma 5(310)001 grain boundary in Cu, R Freitas and RE Rudd and M Asta and T Frolov, PHYSICAL REVIEW MATERIALS, 2, 093603 (2018). (DOI: 10.1103/PhysRevMaterials.2.093603) abstract

Structural and optical properties of InAs/(In)GaAs/GaAs quantum dots with single-photon emission in the telecom C-band up to 77 K, C Carmesin and F Olbrich and T Mehrtens and M Florian and S Michael and S Schreier and C Nawrath and M Paul and J Hoschele and B Gerken and J Kettler and SL Portalupi and M Jetter and P Michler and A Rosenauer and F Jahnke, PHYSICAL REVIEW B, 98, 125407 (2018). (DOI: 10.1103/PhysRevB.98.125407) abstract

Fracture of monolayer germanene: A molecular dynamics study, MQ Le, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850241 (2018). (DOI: 10.1142/S0217979218502417) abstract

Kinetics studies and characterization of poly(furfuryl alcohol) for use as bio-based furan novolacs, JM Sadler and IC Yeh and FR Toulan and IM McAninch and BC Rinderspacher and JJ La Scala, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46608 (2018). (DOI: 10.1002/app.46608) abstract

Acoustothermal Atomization of Water Nanofilms, R Pillai and MK Borg and JM Reese, PHYSICAL REVIEW LETTERS, 121, 104502 (2018). (DOI: 10.1103/PhysRevLett.121.104502) abstract

Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals, S Kubo and H Kaji, SCIENTIFIC REPORTS, 8, 13462 (2018). (DOI: 10.1038/s41598-018-31722-w) abstract

New insights into the atomic structure of amorphous TiO2 using tight- binding molecular dynamics, K Yang and A Kachmar and B Wang and NMA Krishnan and M Balonis and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 149, 094501 (2018). (DOI: 10.1063/1.5042783) abstract

Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations, PM de Hijes and E Sanz and L Joly and C Valeriani and F Caupin, JOURNAL OF CHEMICAL PHYSICS, 149, 094503 (2018). (DOI: 10.1063/1.5042209) abstract

Dissipative particle dynamics modeling of hydrogel swelling by osmotic ensemble method, SS Chen and X Yong, JOURNAL OF CHEMICAL PHYSICS, 149, 094904 (2018). (DOI: 10.1063/1.5045100) abstract

Looking at the dynamical heterogeneity in a supercooled polymer system through isoconfigurational ensemble, C Balbuena and MM Gianetti and ER Soule, JOURNAL OF CHEMICAL PHYSICS, 149, 094506 (2018). (DOI: 10.1063/1.5039644) abstract

A study of irradiation effects in TiO2 using molecular dynamics simulation and complementary in situ transmission electron microscopy, BJ Cowen and MS El-Genk and K Hattar and SA Briggs, JOURNAL OF APPLIED PHYSICS, 124, 095901 (2018). (DOI: 10.1063/1.5045491) abstract

Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals, SZ Chavoshi and SZ Xu, JOURNAL OF APPLIED PHYSICS, 124, 095103 (2018). (DOI: 10.1063/1.5046949) abstract

Systematic molecular model development with reliable charge distributions for gaseous adsorption in nanoporous materials, EH Cho and LC Lin, JOURNAL OF MATERIALS CHEMISTRY A, 6, 16029-16042 (2018). (DOI: 10.1039/c8ta03737j) abstract

Ultrasharp h-BN Nanocones and the Origin of Their High Mechanical Stiffness and Large Dipole Moment, DG Kvashnin and AT Matveev and OI Lebedev and BI Yakobson and D Golberg and PB Sorokin and DV Shtansky, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 5086-5091 (2018). (DOI: 10.1021/acs.jpclett.8b02122) abstract

Origin of Flexibility of Organic-Inorganic Aerogels: Insights from Atomistic Simulations, S Urata and AT Kuo and H Murofushi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20555-20563 (2018). (DOI: 10.1021/acs.jpcc.8b06409) abstract

Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics, TA Sipkens and KJ Daun, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20431-20443 (2018). (DOI: 10.1021/acs.jpcc.8b06394) abstract

Thermodynamics and Kinetics of Carbon Dioxide Adsorption on HiPco Nanotubes, J Petucci and BA Russell and S Banjara and AD Migone and MM Calbi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 20410-20418 (2018). (DOI: 10.1021/acs.jpcc.8b06156) abstract

Dynamics of supercoiled DNA with complex knots: large-scale rearrangements and persistent multi-strand interlocking, L Coronel and A Suma and C Micheletti, NUCLEIC ACIDS RESEARCH, 46, 7533-7541 (2018). (DOI: 10.1093/nar/gky523) abstract

Curvature dependence of heat transfer at a fluid-solid interface, A Dinler and RW Barber and SK Stefanov and DR Emerson, PHYSICAL REVIEW E, 98, 033104 (2018). (DOI: 10.1103/PhysRevE.98.033104) abstract

Temperature dependence of the Young's modules of polymers calculated using a hybrid molecular mechanics-molecular dynamics method, IH Sahputra and A Alexiadis and MJ Adams, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 355901 (2018). (DOI: 10.1088/1361-648X/aad588) abstract

Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions, ZR Pei and H Sheng and X Zhang and R Li and B Svendsen, MATERIALS & DESIGN, 153, 232-241 (2018). (DOI: 10.1016/j.matdes.2018.04.085) abstract

Energetics and kinetics of vacancy defects in 4H-SiC, RK Defo and XY Zhang and D Bracher and G Kim and E Hu and E Kaxiras, PHYSICAL REVIEW B, 98, 104103 (2018). (DOI: 10.1103/PhysRevB.98.104103) abstract

Biomimetic twisted plywood structural materials, SM Chen and HL Gao and YB Zhu and HB Yao and LB Mao and QY Song and J Xia and Z Pan and Z He and HA Wu and SH Yu, NATIONAL SCIENCE REVIEW, 5, 703-714 (2018). (DOI: 10.1093/nsr/nwy080) abstract

Identification and Space-Time Evolution of Vortex-Like Motion of Atoms in a Loaded Solid, AI Dmitriev and AY Nikonov and AE Filippov and VL Popov, PHYSICAL MESOMECHANICS, 21, 419-429 (2018). (DOI: 10.1134/S1029959918050065) abstract

Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation, ZY Zhang and GY Hou and JX Shen and J Liu and YY Gao and XY Zhao and LQ Zhang, POLYMERS, 10, 964 (2018). (DOI: 10.3390/polym10090964) abstract

Mechanical properties of nanocrystalline nanoporous gold complicated by variation of grain and ligament: A molecular dynamics simulation, JJ Li and YH Xian and HJ Zhou and RN Wu and GM Hu and R Xia, SCIENCE CHINA- TECHNOLOGICAL SCIENCES, 61, 1353-1363 (2018). (DOI: 10.1007/s11431-018-9270-9) abstract

Dislocation behaviors in nanotwinned diamond, JW Xiao and HZ Yang and XZ Wu and F Younus and P Li and B Wen and XY Zhang and YB Wang and YJ Tian, SCIENCE ADVANCES, 4, eaat8195 (2018). (DOI: 10.1126/sciadv.aat8195) abstract

Atomistic Investigation of Anisotropic Nanoindentation Behavior of Nanotwinned Aluminum Containing Inclined Twin Boundaries, Y Liu and YF Duan and JJ Zhang, NANOMATERIALS, 8, 695 (2018). (DOI: 10.3390/nano8090695) abstract

Atomic Scale Simulation on the Fracture Mechanism of Black Phosphorus Monolayer under Indentation, Y Liu and YH Liu and JB Luo, NANOMATERIALS, 8, 682 (2018). (DOI: 10.3390/nano8090682) abstract

Impact of angular deviation from coincidence site lattice grain boundaries on hydrogen segregation and diffusion in alpha-iron, MH Hamza and MA Hendy and TM Hatem and JA El-Awady, MRS COMMUNICATIONS, 8, 1197-1203 (2018). (DOI: 10.1557/mrc.2018.186) abstract

Electric field mediated separation of water-ethanol mixtures in carbon- nanotubes integrated in nanoporous graphene membranes, MP Borthakur and D Bandyopadhyay and G Biswas, FARADAY DISCUSSIONS, 209, 259-271 (2018). (DOI: 10.1039/c8fd00027a) abstract

A Molecular Dynamics Study of the Mechanical Properties of Twisted Bilayer Graphene, A Liu and Q Peng, MICROMACHINES, 9, 440 (2018). (DOI: 10.3390/mi9090440) abstract

Liquid-Crystalline Ordering of Filaments Formed by Bidisperse Amphiphilic Macromolecules, MK Glagolev and VV Vasilevskaya, POLYMER SCIENCE SERIES C, 60, 39-47 (2018). (DOI: 10.1134/S1811238218010046) abstract

The Statistical Characteristics of Static Friction, J Wang and GF Wang and WK Yuan and JJ Bian, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 10, 1850087 (2018). (DOI: 10.1142/S1758825118500874) abstract

Molecular Dynamics Investigation of Graphene Nanoplate Diffusion Behavior in Poly-alpha-Olefin Lubricating Oil, LP Wu and BY Song and LM Keer and L Gu, CRYSTALS, 8, 361 (2018). (DOI: 10.3390/cryst8090361) abstract

Discrete element method analysis of small-strain stiffness under anisotropic stress states, HC Nguyen and C O'Sullivan and M Otsubo, GEOTECHNIQUE LETTERS, 8, 183-189 (2018). (DOI: 10.1680/jgele.17.00122) abstract

Theoretical Study of Nanoporous Graphene Membranes for Natural Gas Purification, G Tronci and F Raffone and G Cicero, APPLIED SCIENCES- BASEL, 8, 1547 (2018). (DOI: 10.3390/app8091547) abstract

Multi-parameter analysis of water flows in nanochannels, D Spetsiotis and F Sofos and TE Karakasidis and D Kasiteropoulou and A Liakopoulos, DESALINATION AND WATER TREATMENT, 125, 8-15 (2018). (DOI: 10.5004/dwt.2018.22961) abstract

Si-29 NMR Chemical Shifts in Crystalline and Amorphous Silicon Nitrides, I Ponomarev and P Kroll, MATERIALS, 11, 1646 (2018). (DOI: 10.3390/ma11091646) abstract

Study of Thermal Stability of Hydrotalcite and Carbon Dioxide Adsorption Behavior on Hydrotalcite-Derived Mixed Oxides Using Atomistic Simulations, MZY Gao and M Khalkhali and S Beck and P Choi and H Zhang, ACS OMEGA, 3, 12041-12051 (2018). (DOI: 10.1021/acsomega.8b01498) abstract

Electrostatics of Nanoparticle-Wall Interactions within Nanochannels: Role of Double-Layer Structure and Ion-Ion Correlations, IS Sidhu and AL Frischknecht and PJ Atzberger, ACS OMEGA, 3, 11340-11353 (2018). (DOI: 10.1021/acsomega.8b01393) abstract

Asymmetry of the atomic-level stress tensor in homogeneous and inhomogeneous materials, J Rigelesaiyin and A Diaz and WX Li and LM Xiong and YP Chen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20180155 (2018). (DOI: 10.1098/rspa.2018.0155) abstract

Thermal vibration contribution to continuum stress in the elastic regime, R Parthasarathy, MECHANICS RESEARCH COMMUNICATIONS, 92, 101-106 (2018). (DOI: 10.1016/j.mechrescom.2018.08.009) abstract

Exploring adsorption of neutral aromatic pollutants onto graphene nanomaterials via molecular dynamics simulations and theoretical linear solvation energy relationships, Y Wang and J Comer and ZF Chen and JW Chen and JC Gumbart, ENVIRONMENTAL SCIENCE-NANO, 5, 2117-2128 (2018). (DOI: 10.1039/c8en00575c) abstract

Homogeneous and heterogeneous dislocation nucleation in diamond, HZ Yang and JW Xiao and ZW Yao and XN Zhang and F Younus and R Melnik and B Wen, DIAMOND AND RELATED MATERIALS, 88, 110-117 (2018). (DOI: 10.1016/j.diamond.2018.07.005) abstract

Particle Shape Control via Etching of Core@Shell Nanocrystals, A Leonardi and M Engel, ACS NANO, 12, 9186-9195 (2018). (DOI: 10.1021/acsnano.8b03759) abstract

Discrete and Continuum Models for the Salt in Crowded Environments of Suspended Charged Particles, JE Molina and A Vasquez-Echeverri and DC Schwartz and JP Hernandez-Ortiz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4901-4913 (2018). (DOI: 10.1021/acs.jctc.8b00221) abstract

Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials, WG Ouyang and D Mandelli and M Urbakh and O Hod, NANO LETTERS, 18, 6009-6016 (2018). (DOI: 10.1021/acs.nanolett.8b02848) abstract

Crumpled Aluminum Hydroxide Nanostructures as a Microenvironment Dysregulation Agent for Cancer Treatment, MI Lerner and G Mikhaylov and AA Tsukanov and AS Lozhkomoev and E Gutmanas and I Gotman and A Bratovs and V Turk and B Turk and SG Psakhye and O Vasiljeva, NANO LETTERS, 18, 5401-5410 (2018). (DOI: 10.1021/acs.nanolett.8b01592) abstract

Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents, YS Zhang and Y Zhang and MJ McCready and EJ Maginn, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 3488-3502 (2018). (DOI: 10.1021/acs.jced.8b00382) abstract

Identifying the True Catalyst in the Reduction of 4-Nitrophenol: A Case Study Showing the Effect of Leaching and Oxidative Etching Using Ag Catalysts, E Menumerov and RA Hughes and SD Golze and RD Neal and TB Demille and JC Campanaro and KC Kotesky and S Rouvimov and S Neretina, ACS CATALYSIS, 8, 8879-8888 (2018). (DOI: 10.1021/acscatal.8b02325) abstract

Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems, GU Jeong and CS Park and HS Do and SM Park and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 62, 172-186 (2018). (DOI: 10.1016/j.calphad.2018.06.006) abstract

Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary, L Zhang and Y Shibuta and C Lu and XX Huang, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1800228 (2018). (DOI: 10.1002/pssb.201800228) abstract

A highly effective energy mitigation system combining carbon nanotube and buckyballs, DY Hu and JX Hu and HL Jiang and J Xu, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 227, 155-166 (2018). (DOI: 10.1140/epjst/e2018-00058-6) abstract

Single asperity friction in the wear regime, YJ Yang and YG Shi, FRICTION, 6, 316-322 (2018). (DOI: 10.1007/s40544-018-0239-1) abstract

Adhesive wear mechanisms uncovered by atomistic simulations, JF Molinari and R Aghababaei and T Brink and L Frerot and E Milanese, FRICTION, 6, 245-259 (2018). (DOI: 10.1007/s40544-018-0234-6) abstract

Size-dependent coupled longitudinal-transverse vibration of five-fold twinned nanowires, Y Pinto and D Mordehai, EXTREME MECHANICS LETTERS, 23, 49-54 (2018). (DOI: 10.1016/j.eml.2018.07.006) abstract

Translocation of a globular polymer through a hairy pore, A Mair and C Tung and A Cacciuto and I Coluzza, JOURNAL OF MOLECULAR LIQUIDS, 265, 603-610 (2018). (DOI: 10.1016/j.molliq.2018.06.009) abstract

Multilayer graphene with a rippled structure for water desalination, E Soleimani and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 265, 208-215 (2018). (DOI: 10.1016/j.molliq.2018.04.155) abstract

Cosolvent effect on physical properties of 1,3-dimethyl imidazolium dimethyl phosphate and some theoretical insights on cellulose dissolution, PB Sanchez and B Gonzalez and J Salgado and AAH Padua and J Garcia, JOURNAL OF MOLECULAR LIQUIDS, 265, 114-120 (2018). (DOI: 10.1016/j.molliq.2018.04.064) abstract

Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation, XZ Wang and W Huang and C Zhu and QY Chen and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 265, 31-35 (2018). (DOI: 10.1016/j.molliq.2018.05.111) abstract

Student Cluster Competition 2017, team Nanyang Technological University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Broadwell architecture, SY Liu and MR Hao and BS Lee, PARALLEL COMPUTING, 77, 118-124 (2018). (DOI: 10.1016/j.parco.2018.06.006) abstract

Characterizing MPI matching via trace-based simulation, KB Ferreira and S Levy and K Pedretti and RE Grant, PARALLEL COMPUTING, 77, 57-83 (2018). (DOI: 10.1016/j.parco.2018.05.005) abstract

Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations, S Ajori and R Ansari and R Hassani and S Haghighi, JOURNAL OF MOLECULAR MODELING, 24, 263 (2018). (DOI: 10.1007/s00894-018-3786-5) abstract

Understanding photocatalytic overall water splitting on CoO nanoparticles: Effects of facets, surface stoichiometry, and the CoO/water interface, KW Park and AM Kolpak, JOURNAL OF CATALYSIS, 365, 115-124 (2018). (DOI: 10.1016/j.jcat.2018.06.021) abstract

Microporous membranes comprising conjugated polymers with rigid backbones enable ultrafast organic-solvent nanofiltration, B Liang and H Wang and XH Shi and BY Shen and X He and ZA Ghazi and NA Khan and H Sin and AM Khattak and LS Li and ZY Tang, NATURE CHEMISTRY, 10, 961-967 (2018). (DOI: 10.1038/s41557-018-0093-9) abstract

Contact dynamics of nanodroplets in carbon nanotubes: effects of electric field, tube radius, and salt ions, QQ Cao, MICROFLUIDICS AND NANOFLUIDICS, 22, 98 (2018). (DOI: 10.1007/s10404-018-2116-7) abstract

Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood-brain barrier in Alzheimer's disease treatment: a perspective from molecular dynamics simulations, SV Mousavi and SM Hashemianzadeh, JOURNAL OF MOLECULAR MODELING, 24, 252 (2018). (DOI: 10.1007/s00894-018-3799-0) abstract

Molecular-dynamics simulations of solid phase epitaxy in silicon: Effects of system size, simulation time, and ensemble, K Kohno and M Ishimaru, JAPANESE JOURNAL OF APPLIED PHYSICS, 57, 095503 (2018). (DOI: 10.7567/JJAP.57.095503) abstract

Molecular dynamics simulation of elastic-plastic deformation associated with tool-workpiece contact in force sensor-integrated fast tool servo, YD Cai and YL Chen and Y Shimizu and S Ito and W Gao, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE, 232, 1893-1902 (2018). (DOI: 10.1177/0954405416673116) abstract

Influence of electric fields on the efficiency of multilayer graphene membrane, M Kargar and FK Varnamkhasti and A Lohrasebi, JOURNAL OF MOLECULAR MODELING, 24, 241 (2018). (DOI: 10.1007/s00894-018-3774-9) abstract

Phonon dispersion evolution in uniaxially strained aluminum crystal, R Parthasarathy and A Misra and S Aryal and LZ Ouyang, CONTINUUM MECHANICS AND THERMODYNAMICS, 30, 1027-1038 (2018). (DOI: 10.1007/s00161-018-0655-5) abstract

Contribution of austenite-martensite transformation to deformability of advanced high strength steels: From atomistic mechanisms to microstructural response, F Maresca and VG Kouznetsova and MGD Geers and WA Curtin, ACTA MATERIALIA, 156, 463-478 (2018). (DOI: 10.1016/j.actamat.2018.06.028) abstract

From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour, T Brink and K Albe, ACTA MATERIALIA, 156, 205-214 (2018). (DOI: 10.1016/j.actamat.2018.06.036) abstract

Spatially-correlated site occupancy in the nonstoichiometric meta- stable epsilon-Al60Sm11 phase during devitrification of Al-10.2 at.% Sm glasses, L Yang and F Zhang and FQ Meng and L Zhou and Y Sun and X Zhao and Z Ye and MJ Kramer and CZ Wang and KM Ho, ACTA MATERIALIA, 156, 97-103 (2018). (DOI: 10.1016/j.actamat.2018.05.024) abstract

Dislocation-assisted linear complexion formation driven by segregation, V Turlo and TJ Rupert, SCRIPTA MATERIALIA, 154, 25-29 (2018). (DOI: 10.1016/j.scriptamat.2018.05.014) abstract

Solute effects on interfacial dislocation emission in nanomaterials: Nucleation site competition and neutralization, V Borovikov and MI Mendelev and AH King, SCRIPTA MATERIALIA, 154, 12-15 (2018). (DOI: 10.1016/j.scriptamat.2018.05.011) abstract

Computational modeling of magnetic particle margination within blood flow through LAMMPS, HL Ye and ZQ Shen and Y Li, COMPUTATIONAL MECHANICS, 62, 457-476 (2018). (DOI: 10.1007/s00466-017-1508-y) abstract

Classical interatomic potential for quaternary Ni-Fe-Cr-Pd solid solution alloys, G Bonny and D Chakraborty and S Pandey and A Manzoor and N Castin and SR Phillpot and DS Aidhy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065014 (2018). (DOI: 10.1088/1361-651X/aad2e7) abstract

Effects of strain rate and annealing temperature on tensile properties of nanocrystalline diamond, C Huang and XH Peng and B Yang and X Chen and QB Li and DQ Yin and T Fu, CARBON, 136, 320-328 (2018). (DOI: 10.1016/j.carbon.2018.04.052) abstract

Effect of lattice stacking orientation and local thickness variation on the mechanical behavior of few layer graphene oxide, T Cui and S Mukherjee and CH Cao and PM Sudeep and J Tam and PM Ajayan and CV Singh and Y Sun and T Filleter, CARBON, 136, 168-175 (2018). (DOI: 10.1016/j.carbon.2018.04.074) abstract

W and X Photoluminescence Centers in Crystalline Si: Chasing Candidates at Atomic Level Through Multiscale Simulations, M Aboy and I Santos and P Lopez and LA Marques and L Pelaz, JOURNAL OF ELECTRONIC MATERIALS, 47, 5045-5049 (2018). (DOI: 10.1007/s11664-018-6300-z) abstract

Identification of Extended Defect Atomic Configurations in Silicon Through Transmission Electron Microscopy Image Simulation, I Santos and M Ruiz and M Aboy and LA Marques and P Lopez and L Pelaz, JOURNAL OF ELECTRONIC MATERIALS, 47, 4955-4958 (2018). (DOI: 10.1007/s11664-018-6140-x) abstract

Cohesive laws for shearing of iron/precipitate interfaces, A Elzas and TPC Klaver and BJ Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 152, 417-429 (2018). (DOI: 10.1016/j.commatsci.2018.03.047) abstract

Evolution of nanostructure and mechanical properties of silver nano- particle in the confined region between graphene sheets: An atomistic investigation, S Kumar and SK Das and SK PattanayeK, COMPUTATIONAL MATERIALS SCIENCE, 152, 393-407 (2018). (DOI: 10.1016/j.commatsci.2018.06.021) abstract

MD-based characterization of plastic deformation in Cu/Ag nanocomposites via dislocation extraction analysis: Effects of nanosized surface porosities and voids, A Kardani and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 152, 381-392 (2018). (DOI: 10.1016/j.commatsci.2018.06.018) abstract

Atomistic simulation study of the hydrogen diffusion in nickel, E Torres and J Pencer and DD Radford, COMPUTATIONAL MATERIALS SCIENCE, 152, 374-380 (2018). (DOI: 10.1016/j.commatsci.2018.06.002) abstract

Failure mechanisms in pre-cracked Ni-graphene nanocomposites, SE Muller and RR Santhapuram and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 152, 341-350 (2018). (DOI: 10.1016/j.commatsci.2018.06.013) abstract

Atomistic study of the bending properties of silicon nanowires, XR Zhuo and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 152, 331-336 (2018). (DOI: 10.1016/j.commatsci.2018.06.009) abstract

Point defect effects on the thermal conductivity of beta-SiC by molecular dynamics simulations, YC Mao and YY Li and YH Xiong and W Xiao, COMPUTATIONAL MATERIALS SCIENCE, 152, 300-307 (2018). (DOI: 10.1016/j.commatsci.2018.05.050) abstract

Strengthening mechanism of gradient nanostructured body-centred cubic iron film: From inverse Hall-Petch to classic Hall-Petch, QH Fang and L Li and J Li and H Wu, COMPUTATIONAL MATERIALS SCIENCE, 152, 236-242 (2018). (DOI: 10.1016/j.commatsci.2018.06.001) abstract

Diffusion kinetics of transient liquid phase bonding of Ni-based superalloy with Ni nanoparticles: A molecular dynamics perspective, JQ Wang and S Shin and AM Hu and JK Wilt, COMPUTATIONAL MATERIALS SCIENCE, 152, 228-235 (2018). (DOI: 10.1016/j.commatsci.2018.05.056) abstract

Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten, S Goel and G Cross and A Stukowski and E Gamsjager and B Beake and A Agrawal, COMPUTATIONAL MATERIALS SCIENCE, 152, 196-210 (2018). (DOI: 10.1016/j.commatsci.2018.04.044) abstract

Mechanical behavior of Cu-W interface systems upon tensile loading from molecular dynamics simulations, GC Ma and JL Fan and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 152, 165-168 (2018). (DOI: 10.1016/j.commatsci.2018.05.030) abstract

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials, D Dragoni and D Ceresoli and N Marzari, COMPUTATIONAL MATERIALS SCIENCE, 152, 99-106 (2018). (DOI: 10.1016/j.commatsci.2018.05.038) abstract

Atomistic study on the super-elasticity of nanocrystalline NiTi shape memory alloy subjected to a cyclic deformation, B Wang and GZ Kang and QH Kan and WP Wu and K Zhou and C Yu, COMPUTATIONAL MATERIALS SCIENCE, 152, 85-92 (2018). (DOI: 10.1016/j.commatsci.2018.05.033) abstract

Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations, DE Smirnova and SV Starikov and IS Gordeev, COMPUTATIONAL MATERIALS SCIENCE, 152, 51-59 (2018). (DOI: 10.1016/j.commatsci.2018.05.025) abstract

Molecular dynamics simulations of displacement cascades in nanotwinned Cu, B Li and HY Li and SN Luo, COMPUTATIONAL MATERIALS SCIENCE, 152, 38-42 (2018). (DOI: 10.1016/j.commatsci.2018.04.055) abstract

Atomistic simulation of shape memory effect (SME) and superelasticity (SE) in nano-porous NiTi shape memory alloy (SMA), S Gur and GN Frantziskonis and K Muralidharan, COMPUTATIONAL MATERIALS SCIENCE, 152, 28-37 (2018). (DOI: 10.1016/j.commatsci.2018.05.031) abstract

Influence of loading directions on dislocation slip mechanism of nanotwinned Ni with void defect at the twin boundary, J Ding and HN Zhao and LS Wang and X Huang and J Wang and K Song and SQ Lu and XG Zeng, COMPUTATIONAL MATERIALS SCIENCE, 152, 1-11 (2018). (DOI: 10.1016/j.commatsci.2018.05.026) abstract

Computational modeling of graphene nanopore for using in DNA sequencing devices, R Abadi and M Izadifar and M Sepahi and N Alajlan and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 403-416 (2018). (DOI: 10.1016/j.physe.2018.05.003) abstract

Thermal conductivity of single-layer MoS2: A comparative study between 1H and 1T ' phases, C Zhang and CX Wang and T Rabczuk, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 103, 294-299 (2018). (DOI: 10.1016/j.physe.2018.06.007) abstract

Molecular dynamics simulations of high-energy displacement cascades in hcp-Zr, W Zhou and JT Tian and QJ Feng and J Zheng and XK Liu and JM Xue and DZ Qian and SM Peng, JOURNAL OF NUCLEAR MATERIALS, 508, 540-545 (2018). (DOI: 10.1016/j.jnucmat.2018.06.002) abstract

Effects of the short-range repulsive potential on cascade damage in iron, J Byggmastar and F Granberg and K Nordlund, JOURNAL OF NUCLEAR MATERIALS, 508, 530-539 (2018). (DOI: 10.1016/j.jnucmat.2018.06.005) abstract

Impact of a dense helium-bubble superlattice on the deformation of copper by twinning, IS Winter and ZJ Wang and P Hosemann and DC Chrzan, JOURNAL OF NUCLEAR MATERIALS, 508, 481-487 (2018). (DOI: 10.1016/j.jnucmat.2018.05.056) abstract

Molecular dynamics simulation of hydrogen and helium trapping in tungsten, P Grigorev and A Zinovev and D Terentyev and G Bonny and EE Zhurkin and G Van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 508, 451-458 (2018). (DOI: 10.1016/j.jnucmat.2018.05.052) abstract

Microscopic origin of black spot defect swelling in single crystal 3C- SiC, KY Fung and YR Lin and PJ Yu and JJ Kai and A Hu, JOURNAL OF NUCLEAR MATERIALS, 508, 292-298 (2018). (DOI: 10.1016/j.jnucmat.2018.05.054) abstract

Calculation of the displacement energy of alpha and gamma uranium, B Beeler and YF Zhang and M Okuniewski and C Deo, JOURNAL OF NUCLEAR MATERIALS, 508, 181-194 (2018). (DOI: 10.1016/j.jnucmat.2018.05.039) abstract

Modified embedded-atom method interatomic potential for Mg-Y alloys, R Ahmad and S Groh and M Ghazisaeidi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065010 (2018). (DOI: 10.1088/1361-651X/aacfd2) abstract

A novel model for analysis of multilayer graphene sheets taking into account the interlayer shear effect, M Nikfar and M Asghari, MECCANICA, 53, 3061-3082 (2018). (DOI: 10.1007/s11012-018-0861-z) abstract

A nonlocal continuum model for the buckling of carbon honeycombs, J Zhang, MECCANICA, 53, 2999-3013 (2018). (DOI: 10.1007/s11012-018-0854-y) abstract

Hit or Miss: Sensor Design via Scaled Collision Theory, WJ Zhang and S Nazarian and M Wang and SW Cranford, JOURNAL OF ENGINEERING MECHANICS, 144, 04018076 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001487) abstract

Atomistic simulation of phosphorus segregation to Sigma 3 (111) symmetrical tilt grain boundary in alpha-iron, K Ebihara and T Suzudo, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065005 (2018). (DOI: 10.1088/1361-651X/aace6a) abstract

Uncertainties in the predictions of thermo-physical properties of thermo-plastic polymers via molecular dynamics, L Alzate-Vargas and ME Fortunato and B Haley and CY Li and CM Colina and A Strachan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065007 (2018). (DOI: 10.1088/1361-651X/aace68) abstract

Modelling electron beam induced dynamics in metallic nanoclusters, D Knez and M Schnedlitz and M Lasserus and A Schiffmann and WE Ernst and F Hofer, ULTRAMICROSCOPY, 192, 69-79 (2018). (DOI: 10.1016/j.ultramic.2018.05.007) abstract

Efficient mesoscale hydrodynamics: Multiparticle collision dynamics with massively parallel GPU acceleration, MP Howard and AZ Panagiotopoulos and A Nikoubashman, COMPUTER PHYSICS COMMUNICATIONS, 230, 10-20 (2018). (DOI: 10.1016/j.cpc.2018.04.009) abstract

Thermal diode using controlled capillary in heterogeneous nanopores, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 124, 201-209 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.039) abstract

Mechanical instabilities in the modeling of phase transitions of titanium, D Dickel and CD Barrett and RL Carino and MI Baskes and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 065002 (2018). (DOI: 10.1088/1361-651X/aac95d) abstract

Energetic design of grain boundary networks for toughening of nanocrystalline oxides, A Bokov and SL Zhang and L Feng and SJ Dillon and R Faller and RHR Castro, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 38, 4260-4267 (2018). (DOI: 10.1016/j.jeurceramsoc.2018.05.007) abstract

Scratching an Al/Si Interface: Molecular Dynamics Study of a Composite Material, ZB Zhang and IA Alhafez and HM Urbassek, TRIBOLOGY LETTERS, 66, 86 (2018). (DOI: 10.1007/s11249-018-1038-6) abstract

Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation, A Esmaeili and MH Entezari and EK Goharshadi, APPLIED SURFACE SCIENCE, 451, 112-120 (2018). (DOI: 10.1016/j.apsusc.2018.04.214) abstract

Full Phase Diagram of Active Brownian Disks: From Melting to Motility- Induced Phase Separation, P Digregorio and D Levis and A Suma and LF Cugliandolo and G Gonnella and I Pagonabarraga, PHYSICAL REVIEW LETTERS, 121, 098003 (2018). (DOI: 10.1103/PhysRevLett.121.098003) abstract

Atomistic-to-continuum description of edge dislocation core: Unification of the Peierls-Nabarro model with linear elasticity, M Boleininger and TD Swinburne and SL Dudarev, PHYSICAL REVIEW MATERIALS, 2, 083803 (2018). (DOI: 10.1103/PhysRevMaterials.2.083803) abstract

Adsorption Dynamics and Structure of Polycations on Citrate-Coated Gold Nanoparticles, G Chong and R Hernandez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19962-19969 (2018). (DOI: 10.1021/acs.jpcc.8b05202) abstract

Principles and Mechanisms of Strain-Dependent Thermal Conductivity of Polycrystalline Graphene with Varying Grain Sizes and Surface Hydrogenation, AR Wei and QH Liu and HM Yao and Y Li and YF Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19869-19879 (2018). (DOI: 10.1021/acs.jpcc.8b03393) abstract

Using Femtosecond Laser Irradiation To Grow the Belly of Gold Nanorods, P Diaz-Nunez and G Gonzalez-Rubio and A Prada and JG Izquierdo and A Rivera and L Banares and A Guerrero-Martinez and O Pena- Rodriguez, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19816-19822 (2018). (DOI: 10.1021/acs.jpcc.8b06375) abstract

Stabilizing Dipolar Interactions Drive Specific Molecular Structure at the Water Liquid-Vapor Interface, QA Besford and MY Liu and AJ Christoffersonk, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8309-8314 (2018). (DOI: 10.1021/acs.jpcb.8b06464) abstract

Atomistic Simulation of Gas Uptake and Interface-Induced Disordering in Solid Phases of an Organic Ionic Plastic Crystal, VS Kandagal and FF Chen and JM Pringle and M Forsyth, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8274-8283 (2018). (DOI: 10.1021/acs.jpcb.8b05444) abstract

Molecular dynamics simulations of the wetting behavior of carbon nanotubes in liquid copper, BT Susi and JF Tu, COMPUTERS & FLUIDS, 172, 19-28 (2018). (DOI: 10.1016/j.compfluid.2018.06.004) abstract

Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation, ZN Liu and TB Liu and M Tsige, SCIENTIFIC REPORTS, 8, 13076 (2018). (DOI: 10.1038/s41598-018-31533-z) abstract

Thermal Transport across SiC-Water Interfaces, CU Gonzalez-Valle and S Kumar and B Ramos-Alvarado, ACS APPLIED MATERIALS & INTERFACES, 10, 29179-29186 (2018). (DOI: 10.1021/acsami.8b10307) abstract

Substrate-Dependent Morphology and Its Effect on Electrical Mobility of Doped Poly(3,4-ethylenedioxythiophene) (PEDOT) Thin Films, JF Franco- Gonzalez and N Rolland and IV Zozoulenko, ACS APPLIED MATERIALS & INTERFACES, 10, 29115-29126 (2018). (DOI: 10.1021/acsami.8b08774) abstract

Formation and Mechanical Behavior of Nanocomposite Superstructures from Interlayer Bonding in Twisted Bilayer Graphene, MX Chen and AR Muniz and D Maroudas, ACS APPLIED MATERIALS & INTERFACES, 10, 28898-28908 (2018). (DOI: 10.1021/acsami.8b09741) abstract

Role of hydrogen bonding in hysteresis observed in sorption-induced swelling of soft nanoporous polymers, MY Chen and B Coasne and R Guyer and D Derome and J Carmeliet, NATURE COMMUNICATIONS, 9, 3507 (2018). (DOI: 10.1038/s41467-018-05897-9) abstract

Shear-induced parallel and transverse alignments of cylinders in thin films of diblock copolymers, YL Chen and Q Xu and YF Jin and X Qian and R Ma and J Liu and DX Yang, SOFT MATTER, 14, 6635-6647 (2018). (DOI: 10.1039/c8sm00833g) abstract

In-plane thermal transport in black phosphorene/graphene layered heterostructures: a molecular dynamics study, T Liang and P Zhang and P Yuan and SP Zhai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 21151-21162 (2018). (DOI: 10.1039/c8cp02831a) abstract

Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts, SJ Li and HJ Qian and ZY Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20996-21007 (2018). (DOI: 10.1039/c8cp03653e) abstract

Spontaneous curling of freestanding Janus monolayer transition-metal dichalcogenides, QL Xiong and JL Zhou and J Zhang and T Kitamura and ZH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20988-20995 (2018). (DOI: 10.1039/c8cp02011f) abstract

Temperature response of soft ionizable polymer nanoparticles, S Wijesinghe and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 149, 084903 (2018). (DOI: 10.1063/1.5043226) abstract

The pressure in interfaces having cylindrical geometry, CK Addington and Y Long and KE Gubbins, JOURNAL OF CHEMICAL PHYSICS, 149, 084109 (2018). (DOI: 10.1063/1.5037054) abstract

Effect of interlayer space on the structure and Poisson's ratio of a graphene/MoS2 tubular van der Waals heterostructure, YW Tan and JW Jiang, JOURNAL OF APPLIED PHYSICS, 124, 084302 (2018). (DOI: 10.1063/1.5037392) abstract

Lubrication in polymer-brush bilayers in the weak interpenetration regime: Molecular dynamics simulations and scaling theories, PR Desai and S Das, PHYSICAL REVIEW E, 98, 022503 (2018). (DOI: 10.1103/PhysRevE.98.022503) abstract

Universal Knot Spectra for Confined Polymers, L Dai and PS Doyle, MACROMOLECULES, 51, 6327-6333 (2018). (DOI: 10.1021/acs.macromol.8b01340) abstract

Nanopores as Switchable Gates for Nanoparticles: A Molecular Dynamics Study, CW Li and H Merlitz and CX Wu and JU Sommer, MACROMOLECULES, 51, 6238-6247 (2018). (DOI: 10.1021/acs.macromol.8b01149) abstract

Dynamic Contact Angles and Mechanisms of Motion of Water Droplets Moving on Nanopillared Superhydrophobic Surfaces: A Molecular Dynamics Simulation Study, H Li and TY Yan and KA Fichthorn and SR Yu, LANGMUIR, 34, 9917-9926 (2018). (DOI: 10.1021/acs.langmuir.8b01324) abstract

Lithium Conductivity and Meyer-Neldel Rule in Li3PO4-Li3VO4-Li4GeO4 Lithium Superionic Conductors, S Muy and JC Bachman and HH Chang and L Giordano and F Maglia and S Lupart and P Lamp and WG Zeier and Y Shao- Horn, CHEMISTRY OF MATERIALS, 30, 5573-5582 (2018). (DOI: 10.1021/acs.chemmater.8b01504) abstract

Generating carbon schwarzites via zeolite-templating, E Braun and YJ Lee and SM Moosavi and S Barthel and R Mercado and IA Baburin and DM Proserpio and B Smit, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, EB116-EB124 (2018). (DOI: 10.1073/pnas.1805062115) abstract

Influence of particle size and shape on their margination and wall- adhesion: implications in drug delivery vehicle design across nano-to- micro scale, M Cooley and A Sarode and M Hoore and DA Fedosov and S Mitragotri and A Sen Gupta, NANOSCALE, 10, 15350-15364 (2018). (DOI: 10.1039/c8nr04042g) abstract

Role of many-body interactions in the structure of coarse-grained polymers, KM Salerno and N Bernstein, PHYSICAL REVIEW E, 98, 023310 (2018). (DOI: 10.1103/PhysRevE.98.023310) abstract

Propagative and diffusive regimes of acoustic damping in bulk amorphous material, YM Beltukov and DA Parshin and VM Giordano and A Tanguy, PHYSICAL REVIEW E, 98, 023005 (2018). (DOI: 10.1103/PhysRevE.98.023005) abstract

Implementing molecular dynamics simulation on the Sunway TaihuLight system with heterogeneous many-core processors, WQ Dong and KL Li and LT Kang and Z Quan and KQ Li, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 30, e4468 (2018). (DOI: 10.1002/cpe.4468) abstract

Molecular dynamics simulations of liquid-liquid phase equilibrium of ternary methanol/water/hydrocarbon mixtures, XY Wang and XH Gu and S Murad, FLUID PHASE EQUILIBRIA, 470, 109-119 (2018). (DOI: 10.1016/j.fluid.2017.11.006) abstract

Molecular dynamics simulation and experimental validation by X-ray data of hydroxyapatite crystalline structures, CLM Camargo and NS Resende and CAC Perez and CRA Abreu and VMM Salim and FW Tavares, FLUID PHASE EQUILIBRIA, 470, 60-67 (2018). (DOI: 10.1016/j.fluid.2017.11.007) abstract

Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood- Buff theory, AA Galata and SD Anogiannakis and DN Theodorou, FLUID PHASE EQUILIBRIA, 470, 25-37 (2018). (DOI: 10.1016/j.fluid.2017.11.003) abstract

Strain-induced variant selection in heterogeneous nucleation of alpha- Ti at screw dislocations in beta-Ti, M Poschmann and J Lin and H Geerlings and IS Winter and DC Chrzan, PHYSICAL REVIEW MATERIALS, 2, 083606 (2018). (DOI: 10.1103/PhysRevMaterials.2.083606) abstract

Active site localization of methane oxidation on Pt nanocrystals, D Kim and M Chung and J Carnis and S Kim and K Yun and J Kang and W Cha and MJ Cherukara and E Maxey and R Harder and K Sasikumar and SKRS Sankaranarayanan and A Zozulya and M Sprung and D Riu and H Kim, NATURE COMMUNICATIONS, 9, 3422 (2018). (DOI: 10.1038/s41467-018-05464-2) abstract

Understanding Surfactant Stabilization of MoS2 Nanosheets in Aqueous Dispersions from Zeta Potential Measurements and Molecular Dynamics Simulations, A Gupta and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19243-19250 (2018). (DOI: 10.1021/acs.jpcc.8b05922) abstract

Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks, S Krause and JD Evans and V Bon and I Senkovska and S Ehrling and U Stoeck and PG Yot and P Iacomi and P Llewellyn and G Maurin and FX Coudert and S Kaskel, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19171-19179 (2018). (DOI: 10.1021/acs.jpcc.8b04549) abstract

Water in Narrow Carbon Nanotubes: Roughness Promoted Diffusion Transition, W Cao and LL Huang and M Ma and LH Lu and XH Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19124-19132 (2018). (DOI: 10.1021/acs.jpcc.8b02929) abstract

Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles, AK Metya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 19056-19066 (2018). (DOI: 10.1021/acs.jpcc.8b05989) abstract

Diffusivity of Mono- and Divalent Salts and Water in Polyelectrolyte Desalination Membranes, D Aryal and V Ganesan, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 8098-8110 (2018). (DOI: 10.1021/acs.jpcb.8b05979) abstract

Origin of Hydrophilic Surface Functionalization-Induced Thermal Conductance Enhancement across Solid-Water Interfaces, DZ Huang and RM Ma and T Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 10, 28159-28165 (2018). (DOI: 10.1021/acsami.8b03709) abstract

Photoacoustic Sensing of Trapped Fluids in Nanoporous Thin Films: Device Engineering and Sensing Scheme, G Benetti and M Gandolfi and MJ Van Bael and L Gavioli and C Giannetti and C Caddeo and F Banfi, ACS APPLIED MATERIALS & INTERFACES, 10, 27947-27954 (2018). (DOI: 10.1021/acsami.8b07925) abstract

Renormalization of Ionic Solvation Shells in Nanochannels, K Zhou and ZP Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 27801-27809 (2018). (DOI: 10.1021/acsami.8b09232) abstract

Interfacial effect on deformation and failure of Al/Cu nanolaminates under shear loading, C Lv and J Yang and XP Zhang and Y Cai and XY Liu and GJ Wang and SN Luo, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 335301 (2018). (DOI: 10.1088/1361-6463/aad2a8) abstract

The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study, SR Yeandel and M Molinari and SC Parker, NANOSCALE, 10, 15010-15022 (2018). (DOI: 10.1039/c8nr02234h) abstract

A combined molecular dynamics simulation and quantum mechanics study on the physisorption biodegradable CBNAILs on h-BN nanosheets, M Torkzadeh and M Moosavi, JOURNAL OF CHEMICAL PHYSICS, 149, 074704 (2018). (DOI: 10.1063/1.5039476) abstract

Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water, N Pingua and PA Apte, JOURNAL OF CHEMICAL PHYSICS, 149, 074506 (2018). (DOI: 10.1063/1.5047464) abstract

Chemical potential calculations in non-homogeneous liquids, C Perego and O Valsson and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 149, 072305 (2018). (DOI: 10.1063/1.5024631) abstract

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces, P Pedevilla and M Fitzner and GC Sosso and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 149, 072327 (2018). (DOI: 10.1063/1.5029336) abstract

Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems, N Mukuta and S Miura, JOURNAL OF CHEMICAL PHYSICS, 149, 072322 (2018). (DOI: 10.1063/1.5028466) abstract

Forward-flux sampling with jumpy order parameters, A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 149, 072303 (2018). (DOI: 10.1063/1.5018303) abstract

A mixed alchemical and equilibrium dynamics to simulate hetrogeneous dense fluids: Illustration for Lennard-Jones mixtures and phospholipid membranes, A Fathizadeh and R Elber, JOURNAL OF CHEMICAL PHYSICS, 149, 072325 (2018). (DOI: 10.1063/1.5027078) abstract

Isomerization kinetics of flexible molecules in the gas phase: Atomistic versus coarse-grained sampling, C Falvo and A Gamboa-Suarez and S Cazayus-Claverie and P Parneix and F Calvo, JOURNAL OF CHEMICAL PHYSICS, 149, 072334 (2018). (DOI: 10.1063/1.5026688) abstract

Atomistic and mesoscale simulation of sodium and potassium adsorption in cement paste, A Dufresne and J Arayro and T Zhou and K Ioannidou and FJ Ulm and R Pellenq and LK Beland, JOURNAL OF CHEMICAL PHYSICS, 149, 074705 (2018). (DOI: 10.1063/1.5042755) abstract

Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide, W Setyawan and MWD Cooper and KJ Roche and RJ Kurtz and BP Uberuaga and DA Andersson and BD Wirth, JOURNAL OF APPLIED PHYSICS, 124, 075107 (2018). (DOI: 10.1063/1.5042770) abstract

Combined Experimental and Simulation Study of Amplitude Modulation Atomic Force Microscopy Measurements of Self-Assembled Monolayers in Water, XL Hu and W Nanney and K Umeda and T Ye and A Martini, LANGMUIR, 34, 9627-9633 (2018). (DOI: 10.1021/acs.langmuir.8b01609) abstract

Molecular structure, dynamics, and mechanical behavior of sodium aluminosilicate hydrate (NASH) gel at elevated temperature: a molecular dynamics study, DS Hou and Y Zhang and TJ Yang and JR Zhang and HF Pei and JL Zhang and JY Jiang and T Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20695-20711 (2018). (DOI: 10.1039/c8cp03411g) abstract

Atomistic insights into the exothermic self-sustained alloying of Al- shell/Ni-core nanoparticle triggered by laser irradiation, YM Rong and PF Ji and MZ He and YW Zhang and Y Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20398-20405 (2018). (DOI: 10.1039/c8cp03017k) abstract

A New Generation of Cool White Dwarf Atmosphere Models. I. Theoretical Framework and Applications to DZ Stars, S Blouin and P Dufour and NF Allard, ASTROPHYSICAL JOURNAL, 863, 184 (2018). (DOI: 10.3847/1538-4357/aad4a9) abstract

Room-temperature mechanocaloric effects in lithium-based superionic materials, AK Sagotra and DW Chu and C Cazorla, NATURE COMMUNICATIONS, 9, 3337 (2018). (DOI: 10.1038/s41467-018-05835-9) abstract

Properties of planetary silicate melts by molecular dynamics simulation, T Dufils and N Sator and B Guillot, CHEMICAL GEOLOGY, 493, 298-315 (2018). (DOI: 10.1016/j.chemgeo.2018.06.003) abstract

Granular silo flow of inelastic dumbbells: Clogging and its reduction, AVK Reddy and S Kumar and KA Reddy and J Talbot, PHYSICAL REVIEW E, 98, 022904 (2018). (DOI: 10.1103/PhysRevE.98.022904) abstract

Buckling behaviors of single-walled carbon nanotubes inserted with a linear carbon-atom chain, CH Zhu and YF Chen and RM Liu and JH Zhao, NANOTECHNOLOGY, 29, 335704 (2018). (DOI: 10.1088/1361-6528/aac84f) abstract

Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked "Supermolecules," and Functionalized Supramolecular Assemblies, OG Ziogos and S Konstantinopoulos and L Tsetseris and DN Theodorou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 18715-18731 (2018). (DOI: 10.1021/acs.jpcc.8b04576) abstract

Complex Behavior of Ordered and Icelike Water in Carbon Nanotubes near Its Bulk Boiling Point, J Cobena-Reyes and RK Kalia and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4746-4752 (2018). (DOI: 10.1021/acs.jpclett.8b01953) abstract

"Two-Phase" Thermodynamics of the Frenkel Line, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4550-4554 (2018). (DOI: 10.1021/acs.jpclett.8b01955) abstract

Accelerated ReaxFF Simulations for Describing the Reactive Cross- Linking of Polymers, A Vashisth and C Ashraf and WW Zhang and CE Bakis and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 6633-6642 (2018). (DOI: 10.1021/acs.jpca.8b03826) abstract

Damage and Failure of Axonal Microtubule under Extreme High Strain Rate: An In-Silico Molecular Dynamics Study, YT Wu and A Adnan, SCIENTIFIC REPORTS, 8, 12260 (2018). (DOI: 10.1038/s41598-018-29804-w) abstract

Isokinetic approach in logarithmic mean-force dynamics for on-the-fly free energy reconstruction, T Morishita and T Nakamura and W Shinoda and AM Ito, CHEMICAL PHYSICS LETTERS, 706, 633-640 (2018). (DOI: 10.1016/j.cplett.2018.07.011) abstract

First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt, XJ Lv and ZX Han and JG Chen and LX Jiang and ZM Xu and QS Liu, CHEMICAL PHYSICS LETTERS, 706, 237-242 (2018). (DOI: 10.1016/j.cplett.2018.06.005) abstract

Resin filling into nano-sized pore on metal surface analyzed by all- atom molecular dynamics simulation over a variety of resin and pore sizes, H Mori and N Matubayasi, POLYMER, 150, 360-370 (2018). (DOI: 10.1016/j.polymer.2018.06.052) abstract

Achieving Large Volumetric Gas Storage Capacity in Metal-Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MFU-4, H Bunzen and F Kolbe and A Kalytta-Mewes and G Sastre and E Brunner and D Volkmer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 10191-10197 (2018). (DOI: 10.1021/jacs.8b04582) abstract

Role of hydration energy and co-ions association on monovalent and divalent cations adsorption at mica-aqueous interface, S Adapa and A Malani, SCIENTIFIC REPORTS, 8, 12198 (2018). (DOI: 10.1038/s41598-018-30549-9) abstract

Radiation damage reduction by grain-boundary biased defect migration in nanocrystalline Cu, MM Jin and PH Cao and S Yip and MP Short, ACTA MATERIALIA, 155, 410-417 (2018). (DOI: 10.1016/j.actamat.2018.05.071) abstract

A multiscale shear-transformation-zone (STZ) model and simulation of plasticity in amorphous solids, S Urata and SF Li, ACTA MATERIALIA, 155, 153-165 (2018). (DOI: 10.1016/j.actamat.2018.05.058) abstract

Universal aging characteristics of macroscopically and microscopically dissimilar metallic glasses, K Wong and RP Krishnan and EM Dufresne and K Ohara and AR Sandy and SM Chathoth, ACTA MATERIALIA, 155, 35-42 (2018). (DOI: 10.1016/j.actamat.2018.05.059) abstract

Helium in-plane migration behavior on < 1 0 0 > symmetric tilt grain boundaries in tungsten, ZC Yang and KD Hammond, JOURNAL OF PHYSICS- CONDENSED MATTER, 30, 325002 (2018). (DOI: 10.1088/1361-648X/aad0bc) abstract

An atomistic study of grain boundaries and surfaces in gamma U-Mo, B Beeler and YF Zhang and YP Gao, JOURNAL OF NUCLEAR MATERIALS, 507, 248-257 (2018). (DOI: 10.1016/j.jnucmat.2018.05.007) abstract

"Order" in metallic glass: Maximum uniformity distribution of cluster electrochemical potential, YW Li and JL Du and JQ Wang and B Wen and Q Wang, MATERIALS CHEMISTRY AND PHYSICS, 215, 305-309 (2018). (DOI: 10.1016/j.matchemphys.2018.05.047) abstract

Molecular simulations of hydrated phyllomanganates, AG Newton and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 235, 208-223 (2018). (DOI: 10.1016/j.gca.2018.05.021) abstract

Importance of nanolayer formation in nanofluid properties: Equilibrium molecular dynamic simulations for Ag-water nanofluid, MM Heyhat and A Rajabpour and M Abbasi and S Arabha, JOURNAL OF MOLECULAR LIQUIDS, 264, 699-705 (2018). (DOI: 10.1016/j.molliq.2018.05.122) abstract

The effect of crystallographic grain orientation of polycrystalline Ti on ploughing under scratch testing, A Shugurov and A Panin and A Dmitriev and A Nikonov, WEAR, 408, 214-221 (2018). (DOI: 10.1016/j.wear.2018.05.013) abstract

Fractal analysis on the cluster network in metallic liquid and glass, MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 757, 228-232 (2018). (DOI: 10.1016/j.jallcom.2018.05.069) abstract

Effect of phase and size on surface sites in cobalt nanoparticles, R Agrawal and P Phatak and L Spanu, CATALYSIS TODAY, 312, 174-180 (2018). (DOI: 10.1016/j.cattod.2018.03.064) abstract

Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite, LT Bu and MR Nimlos and DJ Robichaud and S Kim, CATALYSIS TODAY, 312, 73-81 (2018). (DOI: 10.1016/j.cattod.2018.02.012) abstract

As(V) removal capacity of FeCu bimetallic nanoparticles in aqueous solutions: The influence of Cu content and morphologic changes in bimetallic nanoparticles, P Sepulveda and MA Rubio and SE Baltazar and J Rojas-Nunez and JLS Llamazares and AG Garcia and N Arancibia-Miranda, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 524, 177-187 (2018). (DOI: 10.1016/j.jcis.2018.03.113) abstract

Efficient preparation of poly(lactic acid) nanofibers by melt differential electrospinning with addition of acetyl tributyl citrate, YX Qin and LS Cheng and YP Zhang and XQ Chen and X Wang and XT He and WM Yang and Y An and HY Li, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46554 (2018). (DOI: 10.1002/app.46554) abstract

Assembly of three-dimensional binary superlattices from multi-flavored particles, E Pretti and H Zerze and M Song and Y Ding and NA Mahynski and HW Hatch and VK Shen and J Mittal, SOFT MATTER, 14, 6303-6312 (2018). (DOI: 10.1039/c8sm00989a) abstract

Molecular simulations of the piezoionic effect, V Triandafilidi and SG Hatzikiriakos and J Rottler, SOFT MATTER, 14, 6222-6229 (2018). (DOI: 10.1039/c8sm00939b) abstract

Molecular dynamics simulations of mono-tethered particles at solid surfaces, T Staszewski and M Borowko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20194-20204 (2018). (DOI: 10.1039/c8cp03007c) abstract

Viscous field-aligned water exhibits cubic-ice-like structural motifs, JM Kahk and BH Tan and CD Ohl and ND Loh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19877-19884 (2018). (DOI: 10.1039/c8cp02697a) abstract

Effect of Block Immiscibility on Strain-Induced Microphase Segregation and Crystallization of Model Block Copolymer Elastomers, C Nowak and FA Escobedo, MACROMOLECULES, 51, 5685-5693 (2018). (DOI: 10.1021/acs.macromol.8b00965) abstract

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, R Mercado and RS Fu and AV Yakutovich and L Talirz and M Haranczyk and B Smit, CHEMISTRY OF MATERIALS, 30, 5069-5086 (2018). (DOI: 10.1021/acs.chemmater.8b01425) abstract

Effect of pore density on gas permeation through nanoporous graphene membranes, S Wang and ZQ Tian and S Dai and DE Jiang, NANOSCALE, 10, 14660-14666 (2018). (DOI: 10.1039/c8nr02625d) abstract

Nanostructuring few-layer graphene films with swift heavy ions for electronic application: tuning of electronic and transport properties, NA Nebogatikova and IV Antonova and SV Erohin and DG Kvashnin and A Olejniczak and VA Volodin and AV Skuratov and AV Krasheninnikov and PB Sorokin and LA Chernozatonskii, NANOSCALE, 10, 14499-14509 (2018). (DOI: 10.1039/c8nr03062f) abstract

Effect of Surface Chemistry on Confined Phase Behavior in Nanoporous Media: An Experimental and Molecular Modeling Study, E Lowry and M Piri, LANGMUIR, 34, 9349-9358 (2018). (DOI: 10.1021/acs.langmuir.8b00986) abstract

Density functional study of dendrimer molecules in solvents of varying quality, YC Zhang and AV Parambathu and WG Chapman, JOURNAL OF CHEMICAL PHYSICS, 149, 064904 (2018). (DOI: 10.1063/1.5035423) abstract

Role of electronic thermal transport in amorphous metal recrystallization: A molecular dynamics study, ZD McClure and ST Reeve and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 149, 064502 (2018). (DOI: 10.1063/1.5040232) abstract

Viscosity and real-space molecular motion of water: Observation with inelastic x-ray scattering, Y Shinohara and W Dmowski and T Iwashita and B Wu and D Ishikawa and AQR Baron and T Egami, PHYSICAL REVIEW E, 98, 022604 (2018). (DOI: 10.1103/PhysRevE.98.022604) abstract

Hydrogen diffusion and vacancy clusterization in iron, GC Lv and M Zhang and H Zhang and YJ Su, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 15378-15385 (2018). (DOI: 10.1016/j.ijhydene.2018.06.075) abstract

Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization, S Gehrke and O Holloczki, CHEMISTRY-A EUROPEAN JOURNAL, 24, 11594-11604 (2018). (DOI: 10.1002/chem.201802286) abstract

Molecular Dynamics Simulations of Water Structure and Diffusion in a 1 nm Diameter Silica Nanopore as a Function of Surface Charge and Alkali Metal Counterion Identity, M Collin and S Gin and B Dazas and T Mahadevan and JC Du and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17764-17776 (2018). (DOI: 10.1021/acs.jpcc.8b03902) abstract

Conductivity Maximum in 3D Graphene Foams, F Liu and C Wang and QH Tang, SMALL, 14, 1801458 (2018). (DOI: 10.1002/smll.201801458) abstract

Orientation-dependent properties of nanoparticle impact, C Schoner and T Poschel, PHYSICAL REVIEW E, 98, 022902 (2018). (DOI: 10.1103/PhysRevE.98.022902) abstract

Correlation between grafted nanoparticle-matrix polymer interface wettability and slip in polymer nanocomposites, M Ibrahim and N Begam and V Padmanabhan and JK Basu, SOFT MATTER, 14, 6076-6082 (2018). (DOI: 10.1039/c8sm01072b) abstract

Hamiltonian Transformation to Compute Thermo-osmotic Forces, R Ganti and YW Liu and D Frenkel, PHYSICAL REVIEW LETTERS, 121, 068002 (2018). (DOI: 10.1103/PhysRevLett.121.068002) abstract

Mechanics of cellular packing of nanorods with finite and non-uniform diameters, X Yi and GJ Zou and HJ Gao, NANOSCALE, 10, 14090-14099 (2018). (DOI: 10.1039/c8nr04110e) abstract

Tunable thermal conductivity of pi-conjugated two-dimensional polymers, H Ma and E O'Donnel and ZT Tian, NANOSCALE, 10, 13924-13929 (2018). (DOI: 10.1039/c8nr02994f) abstract

Topologically protected interface phonons in two-dimensional nanomaterials: hexagonal boron nitride and silicon carbide, JW Jiang and BS Wang and HS Park, NANOSCALE, 10, 13913-13923 (2018). (DOI: 10.1039/c8nr04314k) abstract

Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials, LN Li and T Totton and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 149, 054102 (2018). (DOI: 10.1063/1.5040366) abstract

Role of Stone-Wales defects or the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study, SK Jha and M Roth and G Todde and JP Buchanan and RD Moser and MK Shukla and G Subramanian, JOURNAL OF CHEMICAL PHYSICS, 149, 054703 (2018). (DOI: 10.1063/1.5032081) abstract

Piezoelectrically tunable resonance properties of boron nitride nanotube based resonators, J Zhang, JOURNAL OF APPLIED PHYSICS, 124, 055103 (2018). (DOI: 10.1063/1.5041319) abstract

Effect of water vapor on the thermal resistance between amorphous silica nanoparticles, FH Meng and J Liu and RF Richards, JOURNAL OF APPLIED PHYSICS, 124, 054303 (2018). (DOI: 10.1063/1.5038117) abstract

Disorder enhanced thermal conductivity anisotropy in two-dimensional materials and van der Waals heterostructures, K Kim and JX He and B Ganeshan and J Liu, JOURNAL OF APPLIED PHYSICS, 124, 055104 (2018). (DOI: 10.1063/1.5031147) abstract

Atomistic analysis of the 10(1)over-bar2 twin stability and growth in alpha-Ti, E Martinez and L Capolungo and CN Tome, PHYSICAL REVIEW MATERIALS, 2, 083603 (2018). (DOI: 10.1103/PhysRevMaterials.2.083603) abstract

Correlated local dipoles in PbTe, B Sangiorgio and ES Bozin and CD Malliakas and M Fechner and A Simonov and MG Kanatzidis and SJL Billinge and NA Spaldin and T Weber, PHYSICAL REVIEW MATERIALS, 2, 085402 (2018). (DOI: 10.1103/PhysRevMaterials.2.085402) abstract

Discovering privileged topologies of molecular knots with self- assembling models, M Marenda and E Orlandini and C Micheletti, NATURE COMMUNICATIONS, 9, 30510 (2018). (DOI: 10.1038/s41467-018-05413-z) abstract

Interdependent Roles of Electrostatics and Surface Functionalization on the Adhesion Strengths of Nanodiamonds to Gold in Aqueous Environments Revealed by Molecular Dynamics Simulations, L Su and J Krim and DW Brenner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4396-4400 (2018). (DOI: 10.1021/acs.jpclett.8b01814) abstract

Molecular Dynamics Modeling of the Structure and Na+-Ion Transport in Na2S + SiS2 Glassy Electrolytes, A Dive and C Benmore and M Wilding and SW Martin and S Beckman and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7597-7608 (2018). (DOI: 10.1021/acs.jpcb.8b04353) abstract

Transient Melting at the Nanoscale: A Continuum Heat Transfer and Nonequilibrium Molecular Dynamics Approach, F Font and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17481-17489 (2018). (DOI: 10.1021/acs.jpcc.8b02367) abstract

Promotion Effect of Methane Activation on Cu(111) by the Surface-Active Oxygen Species: A Combination of DFT and ReaxFF Study, J Wang and GC Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17338-17346 (2018). (DOI: 10.1021/acs.jpcc.8b05294) abstract

Role of Electrochemical Surface Potential and Irradiation on Garnet- Type Almandine's Dissolution Kinetics, YH Hsiao and EC La Plante and NMA Krishnan and HA Dobbs and Y Le Pape and N Neithalath and M Bauchy and J Israelachvili and G Sant, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17268-17277 (2018). (DOI: 10.1021/acs.jpcc.8b04459) abstract

Grafting Functional Groups in Polymeric Binder toward Enhancing Structural Integrity of LixSiO2 Anode during Electrochemical Cycling, K Min and AR Rammohan and SH Lee and S Goyal and H Park and R Stewart and XX He and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 17190-17198 (2018). (DOI: 10.1021/acs.jpcc.8b03625) abstract

Effect of Chain Length Dispersity on the Mobility of Entangled Polymers, BL Peters and KM Salerno and T Ge and D Perahia and GS Grest, PHYSICAL REVIEW LETTERS, 121, 057802 (2018). (DOI: 10.1103/PhysRevLett.121.057802) abstract

Phase Behavior in Shale Organic/Inorganic Nanopores From Molecular Simulation, B Jin and H Nasrabadi, SPE RESERVOIR EVALUATION & ENGINEERING, 21, 626-637 (2018). (DOI: 10.2118/187307-PA) abstract

Effects of vacancy defects location on thermal conductivity of silicon nanowire: a molecular dynamics study, AU Meem and O Chowdhury and AKMM Morshed, MICRO & NANO LETTERS, 13, 1146-1150 (2018). (DOI: 10.1049/mnl.2017.0910) abstract

Coupled particle-fluid simulations of the initiation of suffusion, K Kawano and T Shire and C O'Sullivan, SOILS AND FOUNDATIONS, 58, 972-985 (2018). (DOI: 10.1016/j.sandf.2018.05.008) abstract

Hydrogen dissociation and diffusion near the Si < 111 > /a-SiO2 interface: Understanding degradation in MOSFETs, SA Sheikholeslam and H Manzano and C Grecu and A Ivanov, SUPERLATTICES AND MICROSTRUCTURES, 120, 561-568 (2018). (DOI: 10.1016/j.spmi.2018.06.018) abstract

Understanding the Intrinsic Carrier Transport in Highly Oriented Poly(3-hexylthiophene): Effect of Side Chain Regioregularity, SY Qu and C Ming and Q Yao and WH Lu and KY Zeng and W Shi and X Shi and C Uher and LD Chen, POLYMERS, 10, 815 (2018). (DOI: 10.3390/polym10080815) abstract

Enhancing thermal rectification in graphene-carbon nanotube junctions by tuning the chirality of pillar, XM Yang and SH Wu and JX Xu and DP Yu and BY Cao, EPL, 123, 44004 (2018). (DOI: 10.1209/0295-5075/123/44004) abstract

Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around M-e from Detailed Molecular Dynamics Simulations, DG Tsalikis and PV Alatas and LD Peristeras and VG Mavrantzas, ACS MACRO LETTERS, 7, 916-920 (2018). (DOI: 10.1021/acsmacrolett.8b00437) abstract

Correlating structural dynamics and catalytic activity of AgAu nanoparticles with ultrafast spectroscopy and all-atom molecular dynamics simulations, GF Ferbonink and TS Rodrigues and DP dos Santos and PHC Camargo and RQ Albuquerque and RA Nome, FARADAY DISCUSSIONS, 208, 269-286 (2018). (DOI: 10.1039/c7fd00220c) abstract

Size-dependent disproportionation (in similar to 2-20 nm regime) and hybrid Bond Valence derived interatomic potentials for BaTaO2N, K Anbalagan and T Thomas, APPLIED NANOSCIENCE, 8, 1379-1388 (2018). (DOI: 10.1007/s13204-018-0785-x) abstract

Electrically Conductive Copper Core-Shell Nanowires through Benzenethiol-Directed Assembly, QR Xiao and JA Burg and Y Zhou and H Yan and C Wang and YC Ding and E Reed and RD Miller and RH Dauskardt, NANO LETTERS, 18, 4900-4907 (2018). (DOI: 10.1021/acs.nanolett.8b01623) abstract

Multiscale Mechanics of Triply Periodic Minimal Surfaces of Three- Dimensional Graphene Foams, GS Jung and MJ Buehler, NANO LETTERS, 18, 4845-4853 (2018). (DOI: 10.1021/acs.nanolett.8b01431) abstract

Molecular dynamics study on the microstructure of CH3COOLi solutions with different concentrations, GY Tan and JX Zheng and F Pan, FUNCTIONAL MATERIALS LETTERS, 11, 1850075 (2018). (DOI: 10.1142/S1793604718500753) abstract

Structure and dynamics of a glass-forming binary complex plasma with non-reciprocal interaction, YF Lin and A Ivlev and H Lowen and L Hong and CR Du, EPL, 123, 35001 (2018). (DOI: 10.1209/0295-5075/123/35001) abstract

The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface, R Yan and SD Ma and T Jing and HB Dong, METALS, 8, 602 (2018). (DOI: 10.3390/met8080602) abstract

Ice-Liquid Oscillations in Nanoconfined Water, N Kastelowitz and V Molinero, ACS NANO, 12, 8234-8239 (2018). (DOI: 10.1021/acsnano.8b03403) abstract

Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy, TK Patra and F Zhang and DS Schulman and H Chan and MJ Cherukara and M Terrones and S Das and B Narayanan and SKRS Sankaranarayanan, ACS NANO, 12, 8006-8016 (2018). (DOI: 10.1021/acsnano.8b02844) abstract

Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies, NK Hansoge and TY Huang and R Sinko and WJ Xia and W Chen and S Keten, ACS NANO, 12, 7946-7958 (2018). (DOI: 10.1021/acsnano.8b02454) abstract

Toughening Graphene by Integrating Carbon Nanotubes, EF Hacopian and YC Yang and B Ni and YL Li and X Li and Q Chen and H Guo and JM Tour and HJ Gao and J Lou, ACS NANO, 12, 7901-7910 (2018). (DOI: 10.1021/acsnano.8b02311) abstract

Molecular dynamics simulation of aluminum nitride deposition: temperature and N : Al ratio effects, LB Zhang and H Yan and G Zhu and S Liu and ZY Gan, ROYAL SOCIETY OPEN SCIENCE, 5, 180629 (2018). (DOI: 10.1098/rsos.180629) abstract

Interfacial load transfer mechanisms in carbon nanotube-polymer nanocomposites, S Bagchi and A Harpale and HB Chew, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170705 (2018). (DOI: 10.1098/rspa.2017.0705) abstract

Edge-mode-based graphene nanomechanical resonators for high-sensitivity mass sensor, GR Han and JW Jiang, EPL, 123, 36002 (2018). (DOI: 10.1209/0295-5075/123/36002) abstract

Deformation behaviors of Au nanotubes under torsion by molecular dynamics simulations, YM Hwang and CT Pan and YX Lu and SR Jian and JY Juang, AIP ADVANCES, 8, 085204 (2018). (DOI: 10.1063/1.5030989) abstract

Carbon Nanocones with Curvature Effects Close to the Vertex, BJ Cox and JM Hill, NANOMATERIALS, 8, 624 (2018). (DOI: 10.3390/nano8080624) abstract

Study of Nanoscratching Process of GaAs Using Molecular Dynamics, DF Yi and JY Li and PZ Zhu, CRYSTALS, 8, 321 (2018). (DOI: 10.3390/cryst8080321) abstract

Water Structure, Dynamics and Ion Adsorption at the Aqueous 010 Brushite Surface, NA Garcia and P Raiteri and E Vlieg and JD Gale, MINERALS, 8, 334 (2018). (DOI: 10.3390/min8080334) abstract

Coalescence of gold nanoparticles around the end of a carbon nanotube: A molecular-dynamics study, Z Kang and BX Wu, JOURNAL OF MANUFACTURING PROCESSES, 34, 785-792 (2018). (DOI: 10.1016/j.jmapro.2018.03.051) abstract

Nano-sized prismatic vacancy dislocation loops and vacancy clusters in tungsten, J Fikar and R Schaublin and DR Mason and D Nguyen-Manh, NUCLEAR MATERIALS AND ENERGY, 16, 60-65 (2018). (DOI: 10.1016/j.nme.2018.06.011) abstract

Universal Implementation of a Residue-Specific Force Field Based on CMAP Potentials and Free Energy Decomposition, W Kang and F Jiang and YD Wu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4474-4486 (2018). (DOI: 10.1021/acs.jctc.8b00285) abstract

A three dimensional adaptive multiscale method for crack growth in Silicon, PR Budarapu and B Javvaji and J Reinoso and M Paggi and T Rabczuk, THEORETICAL AND APPLIED FRACTURE MECHANICS, 96, 576-603 (2018). (DOI: 10.1016/j.tafmec.2018.06.014) abstract

Atomic-scale mode separation for mixed-mode intergranular fracture in polycrystalline metals, NT Mai and PQ Phi and VP Nguyen and ST Choi, THEORETICAL AND APPLIED FRACTURE MECHANICS, 96, 45-55 (2018). (DOI: 10.1016/j.tafmec.2018.03.014) abstract

Thermal conductivity and mechanical properties of ZrxCu90-xAl10 under tension using molecular dynamics simulations, SKD Nath, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 144, 836-841 (2018). (DOI: 10.1016/j.ijmecsci.2017.08.037) abstract

Atomistic investigation of the T-stress effect on fracture toughness of copper and aluminum single crystals, GH Lee and YJ Chung and SM Na and HG Beom, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 3765-3774 (2018). (DOI: 10.1007/s12206-018-0729-0) abstract

Droplet Movement on a Composite Wedge-Shaped Surface with Multi- Gradients and Different Gravitational Field by Molecular Dynamics, B Xu and ZQ Chen, MICROGRAVITY SCIENCE AND TECHNOLOGY, 30, 571-579 (2018). (DOI: 10.1007/s12217-018-9641-6) abstract

SHS in Ni/Al Nanofoils: A Review of Experiments and Molecular Dynamics Simulations, F Baras and V Turlo and O Politano and SG Vadchenko and AS Rogachev and AS Mukasyan, ADVANCED ENGINEERING MATERIALS, 20, 1800091 (2018). (DOI: 10.1002/adem.201800091) abstract

Investigating energy deposition within cell populations using Monte Carlo simulations, PAK Oliver and RM Thomson, PHYSICS IN MEDICINE AND BIOLOGY, 63, 155018 (2018). (DOI: 10.1088/1361-6560/aacf7b) abstract

Universal Mechanism of Viscoplastic Deformation of Metallic Materials Far from Thermodynamics Equilibrium, E Zasimchuk and O Baskova and O Gatsenko and T Turchak, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 27, 4183-4196 (2018). (DOI: 10.1007/s11665-018-3515-3) abstract

Experimental characterization and modeling of optical tweezer particle handling dynamics, MD Porter and B Giera and RM Panas and LA Shaw and M Shusteff and JB Hopkins, APPLIED OPTICS, 57, 6565-6571 (2018). (DOI: 10.1364/AO.57.006565) abstract

Self-assembled highly ordered acid layers in precisely sulfonated polyethylene produce efficient proton transport, EB Trigg and TW Gaines and M Marechal and DE Moed and P Rannou and KB Wagener and MJ Stevens and KI Winey, NATURE MATERIALS, 17, 725-+ (2018). (DOI: 10.1038/s41563-018-0097-2) abstract

Using molecular dynamics to unravel phase composition behavior of nano- size pores in frozen soils: Does Young-Laplace equation apply in low temperature range?, C Zhang and Z Liu and P Deng, CANADIAN GEOTECHNICAL JOURNAL, 55, 1144-1153 (2018). (DOI: 10.1139/cgj-2016-0150) abstract

Molecular dynamics simulations of the coupled effects of strain and temperature on displacement cascades in alpha-zirconium, QUA Sahi and YS Kim, NUCLEAR ENGINEERING AND TECHNOLOGY, 50, 907-914 (2018). (DOI: 10.1016/j.net.2018.04.013) abstract

Unraveling Network-Induced Memory Contention: Deeper Insights with Machine Learning, TL Groves and RE Grant and A Gonzalez and D Arnold, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 29, 1907-1922 (2018). (DOI: 10.1109/TPDS.2017.2773483) abstract

Humidity-dependent piezopotential properties of zinc oxide nanowires: Insights from atomic-scale modelling, J Zhang and JL Zhou, NANO ENERGY, 50, 298-307 (2018). (DOI: 10.1016/j.nanoen.2018.05.054) abstract

On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator, D Tan and Y Xiang and YG Leng and YS Leng, NANO ENERGY, 50, 291-297 (2018). (DOI: 10.1016/j.nanoen.2018.05.055) abstract

Wettability and Surface Free Energy Analyses of Monolayer Graphene, RX Su and X Zhang, JOURNAL OF THERMAL SCIENCE, 27, 359-363 (2018). (DOI: 10.1007/s11630-018-1015-2) abstract

NTunability of martensitic behavior through coherent nanoprecipitates and other nanostructures, ST Reeve and KG Vishnu and A Belessiotis- Richards and A Strachan, ACTA MATERIALIA, 154, 295-302 (2018). (DOI: 10.1016/j.actamat.2018.05.017) abstract

Stability, structure, and suppression of the martensitic transition temperature by B19' compound twins in NiTi: ab initio and classical simulations, L Sandoval and JB Haskins and JW Lawson, ACTA MATERIALIA, 154, 182-189 (2018). (DOI: 10.1016/j.actamat.2018.05.016) abstract

Re segregation at interfacial dislocation network in a nickel-based superalloy, QQ Ding and SZ Li and LQ Chen and XD Han and Z Zhang and Q Yu and JX Li, ACTA MATERIALIA, 154, 137-146 (2018). (DOI: 10.1016/j.actamat.2018.05.025) abstract

An intrinsic correlation between driving force and energy barrier upon grain boundary migration, B Lin and K Wang and F Liu and YH Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 1359-1363 (2018). (DOI: 10.1016/j.jmst.2017.11.002) abstract

A quantitative correlation between polyethylene/graphene interfacial viscoelastic dissipation and deformation parameters: A molecular simulation study, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 84, 54-62 (2018). (DOI: 10.1016/j.ijadhadh.2018.02.032) abstract

Applying a new interatomic potential for the simulation of monoclinic and triclinic Li4SiO4, SG Ma and XG Kong and SC Li and YH Shen and XJ Chen and CJ Xiao and T Gao, MATERIALS CHEMISTRY AND PHYSICS, 214, 548-556 (2018). (DOI: 10.1016/j.matchemphys.2018.03.073) abstract

Two interactional solitary waves propagating in two-dimensional hexagonal packing granular system, LL Li and XQ Yang and W Zhang, GRANULAR MATTER, 20, 49 (2018). (DOI: 10.1007/s10035-018-0810-5) abstract

Ordered water layers by interfacial charge decoration leading to an ultra-low Kapitza resistance between graphene and water, YL Ma and ZW Zhang and JG Chen and K Saaskilahti and S Volz and J Chen, CARBON, 135, 263-269 (2018). (DOI: 10.1016/j.carbon.2018.04.030) abstract

Coronoid nanographene C-216 as hydrogen purification membrane: A density functional theory study, Y Liu and W Liu and J Hou and YF Dai and JL Yang, CARBON, 135, 112-117 (2018). (DOI: 10.1016/j.carbon.2018.04.035) abstract

Potential-of-Mean-Force Approach for Molecular Dynamics-Based Resilience Assessment of Structures, K Keremides and MJA Qomi and RJM Pellenq and FJ Ulm, JOURNAL OF ENGINEERING MECHANICS, 144, 04018066 (2018). (DOI: 10.1061/(ASCE)EM.1943-7889.0001491) abstract

Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline copper, K Kowalczyk-Gajewska and M Mazdziarz, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 129, 47-62 (2018). (DOI: 10.1016/j.ijengsci.2018.04.004) abstract

Adsorption and capillary transition in heterogeneous nanostructures using Grand Canonical Monte Carlo simulation, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 879-887 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.018) abstract

Thermal conductivities of two-dimensional graphitic carbon nitrides by molecule dynamics simulation, Y Dong and M Meng and MM Groves and C Zhang and J Lin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 738-746 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.017) abstract

Pressure-dependent transport characteristic of methane gas in slit nanopores, H Yu and JC Fan and J Chen and YB Zhu and HA Wu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 657-667 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.03.003) abstract

Tuning thermal conductivity of porous graphene by pore topology engineering: Comparison of non-equilibrium molecular dynamics and finite element study, H Ghasemi and A Rajabpour and AH Akbarzadeh, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 123, 261-271 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2018.02.094) abstract

Defect engineering, a path to make ultra-high strength low-dimensional nanostructures, H Attariani and SE Rezaei and K Momeni, COMPUTATIONAL MATERIALS SCIENCE, 151, 307-316 (2018). (DOI: 10.1016/j.commatsci.2018.05.005) abstract

Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation, XW Li and AY Wang and KR Lee, COMPUTATIONAL MATERIALS SCIENCE, 151, 246-254 (2018). (DOI: 10.1016/j.commatsci.2018.04.062) abstract

Effect of sample size, temperature and strain velocity on mechanical properties of plumbene by tensile loading along longitudinal direction: A molecular dynamics study, DK Das and J Sarkar and SK Singh, COMPUTATIONAL MATERIALS SCIENCE, 151, 196-203 (2018). (DOI: 10.1016/j.commatsci.2018.05.006) abstract

Tensile mechanical characteristics and deformation mechanism of metal- graphene nanolayered composites, R Rezaei, COMPUTATIONAL MATERIALS SCIENCE, 151, 181-188 (2018). (DOI: 10.1016/j.commatsci.2018.05.004) abstract

Melting of graphene supported Pd-Pt core-shell nanoparticles: A molecular dynamics study, B Mobedpour and S Rajabdoust and R Roumina, COMPUTATIONAL MATERIALS SCIENCE, 151, 132-143 (2018). (DOI: 10.1016/j.commatsci.2018.05.010) abstract

A molecular dynamics based cohesive zone model for predicting interfacial properties between graphene coating and aluminum, WG Jiang and Y Wu and QH Qin and DS Li and XB Liu and MF Fu, COMPUTATIONAL MATERIALS SCIENCE, 151, 117-123 (2018). (DOI: 10.1016/j.commatsci.2018.05.008) abstract

Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field, JP Liu and PA Liu and MJ Wang, COMPUTATIONAL MATERIALS SCIENCE, 151, 95-105 (2018). (DOI: 10.1016/j.commatsci.2018.04.054) abstract

Point defects production and energy thresholds for displacements in crystalline and amorphous SiC, BJ Cowen and MS El-Genk, COMPUTATIONAL MATERIALS SCIENCE, 151, 73-83 (2018). (DOI: 10.1016/j.commatsci.2018.04.063) abstract

Atomistic mechanisms for temperature-induced crystallization of amorphous copper based on molecular dynamics simulation, YQ Zhang and SY Jiang, COMPUTATIONAL MATERIALS SCIENCE, 151, 25-33 (2018). (DOI: 10.1016/j.commatsci.2018.04.057) abstract

A comparative study of primary damage state in Ni and NiCr/NiFe with a model grain boundary structure, A Arjhangmehr and SAH Feghhi, COMPUTATIONAL MATERIALS SCIENCE, 151, 1-13 (2018). (DOI: 10.1016/j.commatsci.2018.04.053) abstract

Critical loading conditions of amorphization, phase transformation, and dilation cracking in 6H-silicon carbide, ZH Wu and WD Liu and LC Zhang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3585-3596 (2018). (DOI: 10.1111/jace.15527) abstract

Computational study of impact of composition, density, and temperature on thermal conductivity of amorphous silicon boron nitride, A Dasmahapatra and P Kroll, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3489-3497 (2018). (DOI: 10.1111/jace.15470) abstract

Ionic hydration structure, dynamics and adsorption mechanism of sulfate and sodium ions in the surface of calcium silicate hydrate gel: A molecular dynamics study, J Yang and DS Hou and QJ Ding, APPLIED SURFACE SCIENCE, 448, 559-570 (2018). (DOI: 10.1016/j.apsusc.2018.04.071) abstract

Synthesis of Sm-Al metallic glasses designed by molecular dynamics simulations, GB Bokas and Y Shen and L Zhao and HW Sheng and JH Perepezko and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 53, 11488-11499 (2018). (DOI: 10.1007/s10853-018-2393-2) abstract

Smooth sliding and superlubricity in the nanofriction of collapsed carbon nanotubes, H Xu and J Al-Ghalith and T Dumitrica, CARBON, 134, 531-535 (2018). (DOI: 10.1016/j.carbon.2018.04.011) abstract

Consolidation of functionalized graphene at ambient temperature via mechano-chemistry, MA Kabbani and V Kochat and S Bhowmick and M Soto and A Som and KR Krishnadas and CF Woellner and YM Jaques and EV Barrera and S Asif and R Vajtai and T Pradeep and DS Galvao and AT Kabbani and CS Tiwary and PM Ajayan, CARBON, 134, 491-499 (2018). (DOI: 10.1016/j.carbon.2018.03.049) abstract

Compressive deformation mechanism of honeycomb-like graphene aerogels, JJ Shang and QS Yang and X Liu and C Wang, CARBON, 134, 398-410 (2018). (DOI: 10.1016/j.carbon.2018.04.013) abstract

Nanoparticle activated and directed assembly of graphene into a nanoscroll, KK Bejagam and S Singh and SA Deshmukh, CARBON, 134, 43-52 (2018). (DOI: 10.1016/j.carbon.2018.03.077) abstract

Radiation-induced structural evolution in Zr2Cu metallic glass, YF Wang and HY Li and L Yang, JOURNAL OF MATERIALS SCIENCE, 53, 10979-10986 (2018). (DOI: 10.1007/s10853-018-2358-5) abstract

Multilayer Nanoporous Graphene as a Water Purification Membrane, S Rikhtehgaran and A Lohrasebi, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 18, 5799-5803 (2018). (DOI: 10.1166/jnn.2018.15467) abstract

Molecular Dynamics Simulation of Natural Organic Matter-TiO2 Nanoparticle Interaction in Aqueous Environment: Effects of Ca2+ and Na+ Ions, HX Liu and J Lu and T Zheng and DM Liu and FY Cui, ENVIRONMENTAL ENGINEERING SCIENCE, 35, 846-855 (2018). (DOI: 10.1089/ees.2017.0134) abstract

Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses, BB Wang and LS Luo and EY Guo and YQ Su and MY Wang and RO Ritchie and FY Dong and L Wang and JJ Guo and HZ Fu, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 41 (2018). (DOI: 10.1038/s41524-018-0097-4) abstract

Performance evaluation of the zero-multipole summation method in modern molecular dynamics software, S Sakuraba and I Fukuda, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1551-1560 (2018). (DOI: 10.1002/jcc.25228) abstract

Incremental update of electrostatic interactions in adaptively restrained particle simulations, SPA Edorh and S Redon, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1455-1469 (2018). (DOI: 10.1002/jcc.25215) abstract

Anisotropic thermal expansion coefficient of multilayer graphene reinforced copper matrix composites, XL Wang and X Wang and M Liu and MA Crimp and YP Wang and ZG Qu, JOURNAL OF ALLOYS AND COMPOUNDS, 755, 114-122 (2018). (DOI: 10.1016/j.jallcom.2018.04.325) abstract

Strain rate and temperature dependence of the mechanical properties of polymers: A universal time-temperature superposition principle, W Tao and JX Shen and YL Chen and J Liu and YY Gao and YP Wu and LQ Zhang and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 149, 044105 (2018). (DOI: 10.1063/1.5031114) abstract

Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids, KS Kim and MH Han and C Kim and Z Li and GE Karniadakis and EK Lee, JOURNAL OF CHEMICAL PHYSICS, 149, 044510 (2018). (DOI: 10.1063/1.5035119) abstract

Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models, YN Han and JF Dama and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 149, 044104 (2018). (DOI: 10.1063/1.5039738) abstract

A comparative study of thermodynamic, conformational, and structural properties of bottlebrush with star and ring polymer melts, A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 149, 044904 (2018). (DOI: 10.1063/1.5034794) abstract

The pressure tensor across a liquid-vapour interface, C Braga and ER Smith and A Nold and DN Sibley and S Kalliadasis, JOURNAL OF CHEMICAL PHYSICS, 149, 044705 (2018). (DOI: 10.1063/1.5020991) abstract

Influence of vacancy defect concentration on the combustion of reactive Ni/Al nanolaminates, B Witbeck and J Sink and DE Spearot, JOURNAL OF APPLIED PHYSICS, 124, 045105 (2018). (DOI: 10.1063/1.5035091) abstract

A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine, ZS Meng and YD Zhang and Q Shi and YZ Liu and AJ Du and RF Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (2018). (DOI: 10.1039/c8cp01648h) abstract

Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to aryl group, A Mondal and AP Sunda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 19268-19275 (2018). (DOI: 10.1039/c8cp03004a) abstract

The influence of polyethylene glycol passivation on the surface plasmon resonance induced photothermal properties of gold nanorods, R Marasini and A Pitchaimani and TDT Nguyen and J Comer and S Aryal, NANOSCALE, 10, 13684-13693 (2018). (DOI: 10.1039/c8nr03026j) abstract

A novel combined experimental and multiscale theoretical approach to unravel the structure of SiC/SiOx core/shell nanowires for their optimal design, T Morresi and M Timpel and A Pedrielli and G Garberoglio and R Tatti and R Verucchi and L Pasquali and NM Pugno and MV Nardi and S Taioli, NANOSCALE, 10, 13449-13461 (2018). (DOI: 10.1039/c8nr03712d) abstract

Influence of Strong Confinement on the Structure and Dynamics of Liquids: a Study of the Clay/Water Interface Exploiting H-2 NMR Spectroscopy and Spin-Locking Relaxometry, P Porion and AM Faugere and AL Rollet and E Dubois and V Marry and LJ Michot and A Delville, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16830-16841 (2018). (DOI: 10.1021/acs.jpcc.8b05089) abstract

Simulations of 1-Butyl-3-methylimidazolium Tetrafluoroborate plus Acetonitrile Mixtures: Force-Field Validation and Frictional Characteristics, B Conway and C Uitvlugt and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7385-7393 (2018). (DOI: 10.1021/acs.jpcb.8b04341) abstract

Relating Chain Conformations to Extensional Stress in Entangled Polymer Melts, TC O'Connor and NJ Alvarez and MO Robbins, PHYSICAL REVIEW LETTERS, 121, 047801 (2018). (DOI: 10.1103/PhysRevLett.121.047801) abstract

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids, SM Moosavi and PG Boyd and L Sarkisov and B Smit, ACS CENTRAL SCIENCE, 4, 832-839 (2018). (DOI: 10.1021/acscentsci.8b00157) abstract

Multilayer-by-multilayer surface melting of Cu(200), K Wang and HZ Wu and MK Ge and XG Hou and N Liu and J He and W Xi and J Luo, PHYSICAL REVIEW B, 98, 045425 (2018). (DOI: 10.1103/PhysRevB.98.045425) abstract

Structure and Dynamics of a Polymer-Nanoparticle Composite: Effect of Nanoparticle Size and Volume Fraction, V Sorichetti and V Hugouvieux and W Kob, MACROMOLECULES, 51, 5375-5391 (2018). (DOI: 10.1021/acs.macromol.8b00840) abstract

Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels, MO Tuhin and JJ Ryan and JD Sadler and ZX Han and B Lee and SD Smith and MA Pasquinelli and RJ Spontak, MACROMOLECULES, 51, 5173-5181 (2018). (DOI: 10.1021/acs.macromol.8b00853) abstract

i-Rheo GT: Transforming from Time to Frequency Domain without Artifacts, M Tassieri and J Ramirez and NC Karayiannis and SK Sukumaran and Y Masubuchi, MACROMOLECULES, 51, 5055-5068 (2018). (DOI: 10.1021/acs.macromol.8b00447) abstract

Elucidating the Effects of Metal Complexation on Morphological and Rheological Properties of Polymer Solutions by a Dissipative Particle Dynamics Model, KP Santo and A Vishnyakov and R Kumar and AV Neimark, MACROMOLECULES, 51, 4987-5000 (2018). (DOI: 10.1021/acs.macromol.8b00493) abstract

How Structural Defects Affect the Mechanical and Electrical Properties of Single Molecular Wires, M Koch and Z Li and C Nacci and T Kumagai and I Franco and L Grill, PHYSICAL REVIEW LETTERS, 121, 047701 (2018). (DOI: 10.1103/PhysRevLett.121.047701) abstract

Quantifying Anharmonic Vibrations in Thermoelectric Layered Cobaltites and Their Role in Suppressing Thermal Conductivity, S Fujii and M Yoshiya and CAJ Fisher, SCIENTIFIC REPORTS, 8, 11152 (2018). (DOI: 10.1038/s41598-018-29259-z) abstract

Slippage dynamics of confined water in graphene oxide capillaries, HG Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW MATERIALS, 2, 074004 (2018). (DOI: 10.1103/PhysRevMaterials.2.074004) abstract

Gating mechanisms during actin filament elongation by formins, F Aydin and N Courtemanche and TD Pollard and GA Voth, ELIFE, 7, e37342 (2018). (DOI: 10.7554/eLife.37342) abstract

Nanoscale liquid crystal lubrication controlled by surface structure and film composition, PK Jana and W Chen and MJ Alava and L Laurson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 18737-18743 (2018). (DOI: 10.1039/c8cp03353f) abstract

Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys, JM Ortiz- Roldan and G Esteban-Manzanares and S Lucarini and S Calero and J Segurado and F Montero-Chacon and AR Ruiz-Salvador and S Hamad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 18647-18656 (2018). (DOI: 10.1039/c8cp02591f) abstract

Nonlinear ultrasonic response of voids and Cu precipitates in body- centered cubic Fe, W Setyawan and CH Henager and SY Hu, JOURNAL OF APPLIED PHYSICS, 124, 035104 (2018). (DOI: 10.1063/1.5029368) abstract

Effect of grain boundary misorientation on the apparent diffusivity in nanocrystalline aluminum by atomistic simulation study, R Mohammadzadeh and M Mohammadzadeh, JOURNAL OF APPLIED PHYSICS, 124, 035102 (2018). (DOI: 10.1063/1.5033860) abstract

Evolution of foamed aluminum melt at high rate tension: A mechanical model based on atomistic simulations, PN Mayer and AE Mayer, JOURNAL OF APPLIED PHYSICS, 124, 035901 (2018). (DOI: 10.1063/1.5039604) abstract

On measuring the fracture energy of model metallic glasses, BH Deng and YF Shi, JOURNAL OF APPLIED PHYSICS, 124, 035101 (2018). (DOI: 10.1063/1.5037352) abstract

Transient structured fluctuations in a two-dimensional system with multiple ordered phases, Z Krebs and AB Roitman and LM Nowack and C Liepold and BH Lin and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 149, 034503 (2018). (DOI: 10.1063/1.5026680) abstract

A spin-1 representation for dual-funnel energy landscapes, JE Elenewski and KA Velizhanin and M Zwolak, JOURNAL OF CHEMICAL PHYSICS, 149, 035101 (2018). (DOI: 10.1063/1.5036677) abstract

Resistance of water transport in carbon nanotube membranes, X Zhang and W Zhou and F Xu and MJ Wei and Y Wang, NANOSCALE, 10, 13242-13249 (2018). (DOI: 10.1039/c8nr03116a) abstract

Wettability and morphology of liquid gallium on graphene surface, JJ Wang and T Li and XY Li and H Li, ACTA PHYSICA SINICA, 67, 149601 (2018). (DOI: 10.7498/aps.67.20172717) abstract

Giant reduction and tunability of the thermal conductivity of carbon nanotubes through low-frequency resonant modes, A Giri and PE Hopkins, PHYSICAL REVIEW B, 98, 045421 (2018). (DOI: 10.1103/PhysRevB.98.045421) abstract

Force distributions in frictional granular media, VS Akella and MM Bandi and HGE Hentschel and I Procaccia and S Roy, PHYSICAL REVIEW E, 98, 012905 (2018). (DOI: 10.1103/PhysRevE.98.012905) abstract

Coupling between plasticity and phase transition in shock- and ramp- compressed single-crystal iron, N Amadou and T de Resseguier and A Dragon and E Brambrink, PHYSICAL REVIEW B, 98, 024104 (2018). (DOI: 10.1103/PhysRevB.98.024104) abstract

Explaining relative spectral red shifts in InGaN/GaN micropillars, WY Fu and HW Choi, OPTICA, 5, 765-773 (2018). (DOI: 10.1364/OPTICA.5.000765) abstract

Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations, C Han and RJ Verploegh and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 4037-4044 (2018). (DOI: 10.1021/acs.jpclett.8b01749) abstract

Randomness-Induced Phonon Localization in Graphene Heat Conduction, SQ Hu and ZW Zhang and PF Jiang and J Chen and S Volz and M Nomura and BW Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3959-3968 (2018). (DOI: 10.1021/acs.jpclett.8b01653) abstract

Origin, Evolution, and Movement of Microlayer in Pool Boiling, A Zou and M Gupta and SC Maroo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3863-3869 (2018). (DOI: 10.1021/acs.jpclett.8b01646) abstract

Coarse-Grained Simulation of Protein-Imprinted Hydrogels, I Zadok and S Srebnik, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 7091-7101 (2018). (DOI: 10.1021/acs.jpcb.8b03774) abstract

Computational Study on the Effects of Mechanical Constraint on the Performance of Si Nanosheets as Anode Materials for Lithium-Ion Batteries, QF Yin and ZB Guo and YF Li and HM Yao, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16374-16379 (2018). (DOI: 10.1021/acs.jpcc.8b03467) abstract

Wettability and Structural Evolution of Gold over a Single-Walled Carbon Nanotube: An Atomistic Investigation, S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16346-16355 (2018). (DOI: 10.1021/acs.jpcc.8b02885) abstract

Interfacial Microstructure Evolution Due to Strain Path Changes in Sliding Contacts, SJ Eder and U Cihak-Bayr and C Gachot and MR Ripoll, ACS APPLIED MATERIALS & INTERFACES, 10, 24288-24301 (2018). (DOI: 10.1021/acsami.8b06894) abstract

Role of disordered bipolar complexions on the sulfur embrittlement of nickel general grain boundaries, T Hu and SF Yang and NX Zhou and YY Zhang and J Luo, NATURE COMMUNICATIONS, 9, 2764 (2018). (DOI: 10.1038/s41467-018-05070-2) abstract

Dispersion-Solvent Control of Ionomer Aggregation in a Polymer Electrolyte Membrane Fuel Cell, JH Lee and G Doo and SH Kwon and S Choi and HT Kim and SG Lee, SCIENTIFIC REPORTS, 8, 10739 (2018). (DOI: 10.1038/s41598-018-28779-y) abstract

Determining influential descriptors for polymer chain conformation based on empirical force-fields and molecular dynamics simulations, RM Ma and DZ Huang and T Zhang and TF Luo, CHEMICAL PHYSICS LETTERS, 704, 49-54 (2018). (DOI: 10.1016/j.cplett.2018.05.035) abstract

Importance Sampling Methods and Free Energy Calculations, HC Chen and HH Fu and XG Shao and WS Cai, PROGRESS IN CHEMISTRY, 30, 921-931 (2018). (DOI: 10.7536/PC171026) abstract

Carbon-rich Clusters and Graphite-like Structure Formation during Early Detonation of 2,4,6-Trinitrotoluene (TNT) via Molecular Dynamics Simulation, YP Zhang and Z Yang and QK Li and YH He, ACTA CHIMICA SINICA, 76, 556-563 (2018). (DOI: 10.6023/A18040153) abstract

Strength and failure mechanisms of cnt-reinforced copper nanocomposite, B Faria and C Guarda and N Silvestre and JNC Lopes and D Galhofo, COMPOSITES PART B-ENGINEERING, 145, 108-120 (2018). (DOI: 10.1016/j.compositesb.2018.02.033) abstract

An atomistic perspective on lithiation-induced stress in silicon nanopillars, FF Fan and H Yang and Z Zeng, SCRIPTA MATERIALIA, 152, 74-78 (2018). (DOI: 10.1016/j.scriptamat.2018.04.014) abstract

First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO-P2O5 glasses, KE Kweon and V Lordi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 492, 108-114 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.016) abstract

Structural origin of dynamical relaxation in undercooled Cu50Zr50 metallic liquid, Y Cheng and ZT Zhang and D Sopu and CX Peng and YY Wang and KK Song and L Wang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 492, 33-40 (2018). (DOI: 10.1016/j.jnoncrysol.2018.03.056) abstract

Multi-scale computational analysis of unidirectional carbon fiber reinforced polymer composites under various loading conditions, QP Sun and ZX Meng and GW Zhou and SP Lin and HT Kang and S Keten and HD Guo and XM Su, COMPOSITE STRUCTURES, 196, 30-43 (2018). (DOI: 10.1016/j.compstruct.2018.05.025) abstract

Structural and bonding transformation of Al-o.67CrCoCuFeNi high-entropy alloys during quenching, K Zhang and SP Pan and WQ Tang and YT Zhang and BC Wei, JOURNAL OF ALLOYS AND COMPOUNDS, 753, 636-641 (2018). (DOI: 10.1016/j.jallcom.2018.04.252) abstract

Molecular dynamics simulation of interfacial growth of SiC from Si-C solution on different growth planes, T Narumi and Y Shibuta and T Yoshikawa, JOURNAL OF CRYSTAL GROWTH, 494, 36-43 (2018). (DOI: 10.1016/j.jcrysgro.2018.05.003) abstract

Radiation-induced extreme elastic and inelastic interactions in concentrated solid solutions, R Sachan and MW Ullah and MF Chisholm and J Liu and PF Zhai and D Schauries and P Kluth and C Trautman and HB Bei and WJ Weber and YW Zhang, MATERIALS & DESIGN, 150, 1-8 (2018). (DOI: 10.1016/j.matdes.2018.04.011) abstract

Enhanced gas separation performance of 6FDA-DAM based mixed matrix membranes by incorporating MOF UiO-66 and its derivatives, MZ Ahmad and M Navarro and M Lhotka and B Zornoza and C Tellez and WM de Vos and NE Benes and NM Konnertz and T Visser and R Semino and G Maurin and V Fila and J Coronas, JOURNAL OF MEMBRANE SCIENCE, 558, 64-77 (2018). (DOI: 10.1016/j.memsci.2018.04.040) abstract

Coarse-grained molecular dynamics study of membrane distillation through meso-size graphene channels, H Zhang and B Liu and HT Kieu and MS Wu and K Zhou and AWK Law, JOURNAL OF MEMBRANE SCIENCE, 558, 34-44 (2018). (DOI: 10.1016/j.memsci.2018.04.043) abstract

Modification of dislocation emission sources at symmetric tilt grain boundaries in Ag by Cu solute atoms, V Borovikov and MI Mendelev, MATERIALS LETTERS, 223, 243-245 (2018). (DOI: 10.1016/j.matlet.2018.04.045) abstract

Saltwater transport through pristine and positively charged graphene membranes, CT Nguyen and A Beskok, JOURNAL OF CHEMICAL PHYSICS, 149, 024704 (2018). (DOI: 10.1063/1.5032207) abstract

New solvent-stabilized few-layer black phosphorus for antibacterial applications, ZY Sun and YQ Zhang and H Yu and C Yan and YC Liu and S Hong and HC Tao and AW Robertson and Z Wang and AAH Padua, NANOSCALE, 10, 12543-12553 (2018). (DOI: 10.1039/c8nr03513j) abstract

The confined BmimBF4 ionic liquid flow through graphene oxide nanochannels: a molecular dynamics study, YL Wang and F Huo and HY He and SJ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17773-17780 (2018). (DOI: 10.1039/c8cp02408a) abstract

Twin and dislocation mechanisms in tensile W single crystal with temperature change: a molecular dynamics study, YX Feng and JX Shang and SJ Qin and GH Lu and Y Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17727-17738 (2018). (DOI: 10.1039/c8cp03241f) abstract

Self-assembly and friction of glycerol monooleate and its hydrolysis products in bulk and confined non-aqueous solvents, JL Bradley-Shaw and PJ Camp and PJ Dowding and K Lewtas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17648-17657 (2018). (DOI: 10.1039/c8cp01785a) abstract

Atomic-scale description of interfaces in rutile/sodium silicate glass- crystal composites, PCM Fossati and MJD Rushton and WE Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17624-17636 (2018). (DOI: 10.1039/c8cp00675j) abstract

Material-Independent Mechanochemical Effect in the Deformation of Highly-Strain-Hardening Metals, A Udupa and K Viswanathan and M Saei and JB Mann and S Chandrasekar, PHYSICAL REVIEW APPLIED, 10, 014009 (2018). (DOI: 10.1103/PhysRevApplied.10.014009) abstract

Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics, R Darkins and PW Ma and ST Murphy and DM Duffy, PHYSICAL REVIEW B, 98, 024304 (2018). (DOI: 10.1103/PhysRevB.98.024304) abstract

New Nanostructure in a Metastable Ice Phase, YB Dai and XF Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 15729-15732 (2018). (DOI: 10.1021/acs.jpcc.8b03233) abstract

Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain, BH Kim and M Park and G Kim and K Hermansson and P Broqvist and HJ Choi and KR Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 15297-15303 (2018). (DOI: 10.1021/acs.jpcc.8b02239) abstract

Molecular Dynamics Simulations of Hydrocarbon Film Growth from Acetylene Monomers and Radicals: Effect of Substrate Temperature, M Zarshenas and K Moshkunov and B Czerwinski and T Leyssens and A Delcorte, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 15252-15263 (2018). (DOI: 10.1021/acs.jpcc.8b01334) abstract

Bulk Contributions Modulate the Sum-Frequency Generation Spectra of Water on Model Sea-Spray Aerosols, SK Reddy and R Thiraux and BAW Rudd and L Lin and T Adel and T Joutsuka and FM Geiger and HC Allen and A Morita and F Paesani, CHEM, 4, 1629-1644 (2018). (DOI: 10.1016/j.chempr.2018.04.007) abstract

Thermal conductivity of amorphous SiO2 thin film: A molecular dynamics study, WH Zhu and G Zheng and S Cao and H He, SCIENTIFIC REPORTS, 8, 10537 (2018). (DOI: 10.1038/s41598-018-28925-6) abstract

Classical density functional theory, unconstrained crystallization, and polymorphic behavior, JF Lutsko and J Lam, PHYSICAL REVIEW E, 98, 012604 (2018). (DOI: 10.1103/PhysRevE.98.012604) abstract

Electrically controlled water permeation through graphene oxide membranes, KG Zhou and KS Vasu and CT Cherian and M Neek-Amal and JC Zhang and H Ghorbanfekr-Kalashami and K Huang and OP Marshall and VG Kravets and J Abraham and Y Su and AN Grigorenko and A Pratt and AK Geim and FM Peeters and KS Novoselov and RR Nair, NATURE, 559, 236-+ (2018). (DOI: 10.1038/s41586-018-0292-y) abstract

Thermostatic properties of nitrate molten salts and their solar and eutectic mixtures, B D'Aguanno and M Karthik and AN Grace and A Floris, SCIENTIFIC REPORTS, 8, 10485 (2018). (DOI: 10.1038/s41598-018-28641-1) abstract

Coarse-Grained Molecular Dynamics Simulations of the Breakage and Recombination Behaviors of Surfactant Micelles, F Liu and DJ Liu and WJ Zhou and F Chen and JJ Wei, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 9018-9027 (2018). (DOI: 10.1021/acs.iecr.8b01490) abstract

An efficient mechanism for enhancing the thermoelectricity of nanoribbons by blocking phonon transport in 2D materials, YY Liu and YJ Zhang and PZ Jia and XH Cao and XW Jiang and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 275701 (2018). (DOI: 10.1088/1361-648X/aac7f5) abstract

High Interfacial Barriers at Narrow Carbon Nanotube-Water Interfaces, SR Varanasi and Y Subramanian and SK Bhatia, LANGMUIR, 34, 8099-8111 (2018). (DOI: 10.1016/acs.langmuir.8b00616) abstract

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations, SK Sahoo and NN Nair, FRONTIERS IN CHEMISTRY, 6, 275 (2018). (DOI: 10.3389/fchem.2018.00275) abstract

Mechanical properties of C-S-H globules and interfaces by molecular dynamics simulation, D Fan and ST Yang, CONSTRUCTION AND BUILDING MATERIALS, 176, 573-582 (2018). (DOI: 10.1016/j.conbuildmat.2018.05.085) abstract

Flexible all-to-all data redistribution methods for grid-based particle codes, M Hofmann and G Runger, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 30, e4421 (2018). (DOI: 10.1002/cpe.4421) abstract

Ultrafast Water Permeation in Graphene Nanostructures Anomalously Enhances Two-Phase Heat Transfer, WL Tong and YM Hung and H Yu and MK Tan and BT Ng and BT Tan and HA Wu and AK Soh, ADVANCED MATERIALS INTERFACES, 5, 1800286 (2018). (DOI: 10.1002/admi.201800286) abstract

Molecular dynamics simulation of the solidification process of multicrystalline silicon from homogeneous nucleation to grain coarsening, XX Sui and YJ Cheng and NG Zhou and BB Tang and L Zhou, CRYSTENGCOMM, 20, 3569-3580 (2018). (DOI: 10.1039/c8ce00767e) abstract

Morphological and mechanical determinants of cellular uptake of deformable nanoparticles, LP Chen and XJ Li and YH Zhang and TW Chen and SY Xiao and HJ Liang, NANOSCALE, 10, 11969-11979 (2018). (DOI: 10.1039/c8nr01521j) abstract

Probabilistic characterization of the Widom delta in supercritical region, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF CHEMICAL PHYSICS, 149, 014502 (2018). (DOI: 10.1063/1.5035106) abstract

Calculations of free energy of surface interactions in crystalline polyethylene, IC Yeh and JW Andzelm, JOURNAL OF CHEMICAL PHYSICS, 149, 014701 (2018). (DOI: 10.1063/1.5031026) abstract

A comparison of dynamic mean field theory and grand canonical molecular dynamics for the dynamics of pore filling and capillary condensation of fluids in mesopores, A Rathi and ES Kikkinides and DM Ford and PA Monson, JOURNAL OF CHEMICAL PHYSICS, 149, 014703 (2018). (DOI: 10.1063/1.5026414) abstract

Formation of H-2 on graphene using Eley-Rideal and Langmuir-Hinshelwood processes, J Petucci and S Semone and C LeBlond and M Karimi and G Vidali, JOURNAL OF CHEMICAL PHYSICS, 149, 014702 (2018). (DOI: 10.1063/1.5026691) abstract

Tailoring the failure morphology of 2D bicrystalline graphene oxide, A Verma and A Parashar and M Packirisamy, JOURNAL OF APPLIED PHYSICS, 124, 015102 (2018). (DOI: 10.1063/1.5033542) abstract

Decompositions of Solvent Response Functions in Ionic Liquids: A Direct Comparison of Equilibrium and Nonequilibrium Methodologies, ZL Terranova and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6823-6828 (2018). (DOI: 10.1021/acs.jpcb.8b04235) abstract

Water's Interfacial Hydrogen Bonding Structure Reveals the Effective Strength of Surface-Water Interactions, S Shin and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6781-6789 (2018). (DOI: 10.1021/acs.jpcb.8b02438) abstract

Lipid Packing in Lipid-Wrapped Nanoparticles, D Stelter and T Keyes, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6755-6762 (2018). (DOI: 10.1021/acs.jpcb.8b03150) abstract

Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations, J Liu and E Tennessen and JW Miao and Y Huang and JM Rondinelli and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14996-15009 (2018). (DOI: 10.1021/acs.jpcc.8b01891) abstract

Effect of Defects on the Thermal Transport across the Graphene/Hexagonal Boron Nitride Interface, MY Li and B Zheng and K Duan and Y Zhang and ZG Huang and HM Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14945-14953 (2018). (DOI: 10.1021/acs.jpcc.8b02750) abstract

Directional Motion of Water Droplet on Nanocone Surface Driven by Curvature Gradient: A Molecular Dynamics Simulation Study, A Mahmood and S Chen and CL Chen and D Weng and JD Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14937-14944 (2018). (DOI: 10.1021/acs.jpcc.8b02642) abstract

Treatment of Flue Gas using Graphene Sponge: A Simulation Study, M Maurya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14654-14664 (2018). (DOI: 10.1021/acs.jpcc.8b03712) abstract

Solvent Effects on Molecular Adsorption on Ag Surfaces: Polyvinylpyrrolidone Oligomers, T Balankura and X Qi and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14566-14573 (2018). (DOI: 10.1021/acs.jpcc.8b03156) abstract

Hot Spot Interaction with Hydroxyl-Terminated Polybutadiene Binder in Energetic Composites, K Joshi and S Chaudhuri, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 14434-14446 (2018). (DOI: 10.1021/acs.jpcc.7b11155) abstract

Size-dependence of the flow threshold in dense granular materials, DR Liu and DL Henann, SOFT MATTER, 14, 5294-5305 (2018). (DOI: 10.1039/c8sm00843d) abstract

The effect of pressure and orientation on Cu-Cu3Sn interface reliability under isothermal ageing and monotonic traction via molecular dynamics investigation, LH Liang and JC Zhang and YJ Xu and YX Zhang and W Wang and J Yang, MATERIALS & DESIGN, 149, 194-204 (2018). (DOI: 10.1016/j.matdes.2018.04.004) abstract

Multiscale thermal modeling of cured cycloaliphatic epoxy/carbon fiber composites, S Chinkanjanarot and MS Radue and S Gowtham and JM Tomasi and DR Klimek-McDonald and JA King and GM Odegard, JOURNAL OF APPLIED POLYMER SCIENCE, 135, 46371 (2018). (DOI: 10.1002/app.46371) abstract

Atomistic Simulations of Geopolymer Models: The Impact of Disorder on Structure and Mechanics, F Lolli and H Manzano and JL Provis and MC Bignozzi and E Masoero, ACS APPLIED MATERIALS & INTERFACES, 10, 22809-22820 (2018). (DOI: 10.1021/acsami.8b03873) abstract

Generalized thermodynamics of motility-induced phase separation: phase equilibria, Laplace pressure, and change of ensembles, AP Solon and J Stenhammar and ME Cates and Y Kafri and J Tailleur, NEW JOURNAL OF PHYSICS, 20, 075001 (2018). (DOI: 10.1088/1367-2630/aaccdd) abstract

Rapid transport of deformation-tuned nanoparticles across biological hydrogels and cellular barriers, MR Yu and L Xu and FL Tian and Q Su and N Zheng and YW Yang and JL Wang and AH Wang and CL Zhu and SY Guo and XX Zhang and Y Gan and XF Shi and HJ Gao, NATURE COMMUNICATIONS, 9, 2607 (2018). (DOI: 10.1038/s41467-018-05061-3) abstract

Two-dimensional scattering patterns of polymers in elongated polymer networks and composites, K Hagita, POLYMER, 147, 247-259 (2018). (DOI: 10.1016/j.polymer.2018.06.016) abstract

Finite-temperature stress calculations in atomic models using moments of position, R Parthasarathy and A Misra and LZ Ouyang, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 265901 (2018). (DOI: 10.1088/1361-648X/aac52f) abstract

Effect of symmetrical and asymmetrical tilt grain boundaries on radiation-induced defects in zirconium, D Singh and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 265301 (2018). (DOI: 10.1088/1361-6463/aac561) abstract

Indentation of Graphene-Covered Atomic Force Microscopy Probe Across a Lipid Bilayer Membrane: Effect of Tip Shape, Size, and Surface Hydrophobicity, K Lv and YF Li, LANGMUIR, 34, 7681-7689 (2018). (DOI: 10.1021/acs.langmuir.8b01262) abstract

Accelerating molecular dynamics codes by performance and accuracy modeling, D Fabregat-Traver and AE Ismail and P Bientinesi, JOURNAL OF COMPUTATIONAL SCIENCE, 27, 77-90 (2018). (DOI: 10.1016/j.jocs.2018.05.004) abstract

Influence of modified clay on the structure and performance of polysulfone composite membrane, SB Teli and A Benamor and MS Nasser and M Ba-Abbad and AW Mohammad, DESALINATION AND WATER TREATMENT, 120, 51-64 (2018). (DOI: 10.5004/dwt.2018.22412) abstract

Graphene and Graphite Supports for Silicene Stabilization: A Computation Study, AE Galashev and OR Rakhmanova and KA Ivanichkina, JOURNAL OF STRUCTURAL CHEMISTRY, 59, 877-883 (2018). (DOI: 10.1134/S0022476618040194) abstract

Substrate-Induced Liquid Layering: A New Insight into the Heterogeneous Nucleation of Liquid Metals, SD Ma and R Yan and T Jing and HB Dong, METALS, 8, 521 (2018). (DOI: 10.3390/met8070521) abstract

Structure, Dynamics, and Mechanical Properties of Cross-Linked Calcium Aluminosilicate Hydrate: A Molecular Dynamics Study, J Yang and DS Hou and QJ Ding, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6, 9403-9417 (2018). (DOI: 10.1021/acssuschemeng.8b01749) abstract

Effective Mechanical Properties and Thickness Determination of Boron Nitride Nanosheets Using Molecular Dynamics Simulation, V Vijayaraghavan and LC Zhang, NANOMATERIALS, 8, UNSP 546 (2018). (DOI: 10.3390/nano8070546) abstract

Temperature dependence bending rigidity of 2D membranes: Graphene as an example, LJ Yi, AIP ADVANCES, 8, 075104 (2018). (DOI: 10.1063/1.5038625) abstract

Molecular dynamics investigation of energy transfer during gas-surface collisions, N Andric and P Jenny, PHYSICS OF FLUIDS, 30, 077104 (2018). (DOI: 10.1063/1.5037783) abstract

Computing the linear viscoelastic properties of soft gels using an optimally windowed chirp protocol, M Bouzid and B Keshavarz and M Geri and T Divoux and E Del Gado and GH McKinley, JOURNAL OF RHEOLOGY, 62, 1037-1050 (2018). (DOI: 10.1122/1.5018715) abstract

Molecular simulations of asphalt rheology: Application of time- temperature superposition principle, F Khabaz and R Khare, JOURNAL OF RHEOLOGY, 62, 941-954 (2018). (DOI: 10.1122/1.4996919) abstract

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations, M Dontgen and F Schmalz and WA Kopp and LC Kroger and K Leonhard, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 1343-1355 (2018). (DOI: 10.1021/acs.jcim.8b00078) abstract

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines, HC Chen and HH Fu and XG Shao and C Chipot and WS Cai, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 1315-1318 (2018). (DOI: 10.1021/acs.jcim.8b00115) abstract

Cellulose Nanofiber-Graphene Oxide Biohybrids: Disclosing the Self- Assembly and Copper-Ion Adsorption Using Advanced Microscopy and ReaxFF Simulations, CT Zhu and S Monti and AP Mathew, ACS NANO, 12, 7028-7038 (2018). (DOI: 10.1021/acsnano.8b02734) abstract

Effect of Substrate Surface on Deposition of AlGaN: A Molecular Dynamics Simulation, LB Zhang and H Yan and G Zhu and S Liu and ZY Gan and ZL Zhang, CRYSTALS, 8, 279 (2018). (DOI: 10.3390/cryst8070279) abstract

Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water, G Kacar and PTM Albers and ACC Esteves and G de With, JOURNAL OF COATINGS TECHNOLOGY AND RESEARCH, 15, 691-701 (2018). (DOI: 10.1007/s11998-018-0065-4) abstract

Predicting NRTL binary interaction parameters from molecular simulations, A Ravichandran and R Khare and CC Chen, AICHE JOURNAL, 64, 2758-2769 (2018). (DOI: 10.1002/aic.16117) abstract

Molecular dynamics study of Hugoniot relation in shocked nickel single crystal, J Choi and S Yoo and S Song and JS Park and K Kang, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 3273-3281 (2018). (DOI: 10.1007/s12206-018-0629-3) abstract

Damage Accumulation in Silica Glass Nanofibers, S Bonfanti and EE Ferrero and AL Sellerio and R Guerra and S Zapperi, NANO LETTERS, 18, 4100-4106 (2018). (DOI: 10.1021/acs.nanolett.8b00469) abstract

COARSE-GRAINING MODELS FOR MOLECULAR DYNAMICS SIMULATIONS OF FCC METALS, P Delafrouz and HN Pishkenari, JOURNAL OF THEORETICAL AND APPLIED MECHANICS, 56, 601-614 (2018). (DOI: 10.15632/jtam-pl.56.3.601) abstract

Thermodynamics of Ionic Liquid Cosolvent Mixtures Using Molecular Dynamics Simulation: 1-Ethyl-3-methylimidazolium Acetate, SRP Bandlamudi and KM Benjamin, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2567-2577 (2018). (DOI: 10.1021/acs.jced.7b01041) abstract

Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study, DJ Beltran-Villegas and A Jayaraman, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 2351-2367 (2018). (DOI: 10.1021/acs.jced.7b00925) abstract

Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation, M Hasanian and B Mortazavi and A Ostadhossein and T Rabczuk and ACT van Duin, EXTREME MECHANICS LETTERS, 22, 157-164 (2018). (DOI: 10.1016/j.eml.2018.05.008) abstract

Atomistic simulations of superplasticity and amorphization of nanocrystalline anatase TiO2, X Zhang and HJ Gao and XY Li, EXTREME MECHANICS LETTERS, 22, 131-137 (2018). (DOI: 10.1016/j.eml.2018.05.009) abstract

Extended Hencky solution for the blister test of nanomembrane, Y Ma and GR Wang and YL Chen and D Long and YC Guan and LQ Liu and Z Zhang, EXTREME MECHANICS LETTERS, 22, 69-78 (2018). (DOI: 10.1016/j.eml.2018.05.006) abstract

Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids, M Heidari and K Kremer and R Cortes-Huerto and R Potestio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3409-3417 (2018). (DOI: 10.1021/acs.jctc.8b00002) abstract

Scaling Behavior of Nafion with Different Model Parameterizations in Dissipative Particle Dynamics Simulations, HJ Liu and S Cavaliere and DJ Jones and J Roziere and SJ Paddison, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1800003 (2018). (DOI: 10.1002/mats.201800003) abstract

Low-Background Method of Isotope Markers for Measuring the Efficiency of Intercalation of Graphite by Potassium Atoms, ZA Ahmatov and AM Gangapshev and VS Romanenko and AK Khokonov and VV Kuzminov, PHYSICS OF PARTICLES AND NUCLEI, 49, 787-792 (2018). (DOI: 10.1134/S1063779618040032) abstract

A Coupled System for Investigating the Physics of Wave-Ice Interactions, MD Orzech and FY Shi and J Veeramony and S Bateman and J Calantoni and JT Kirby, JOURNAL OF ATMOSPHERIC AND OCEANIC TECHNOLOGY, 35, 1471-1485 (2018). (DOI: 10.1175/JTECH-D-17-0189.1) abstract

Effect of rubber content on the unstable behaviour of sand-rubber mixtures under static loading: a micro-mechanical study, JCL Perez and CY Kwok and K Senetakis, GEOTECHNIQUE, 68, 561-574 (2018). (DOI: 10.1680/jgeot.16.P.149) abstract

Atomistic Simulations on the Tensile Deformation Behaviors of Three- Dimensional Graphene, Y Liu and JJ Liu and SF Yue and JQ Zhao and B Ouyang and YH Jing, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1700680 (2018). (DOI: 10.1002/pssb.201700680) abstract

Carbon Ordering in Martensite Lattice Under External Stress: Thermodynamic Theory and Molecular Dynamics Simulation, P Chirkov and A Mirzoev and D Mirzaev, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 255, 1700665 (2018). (DOI: 10.1002/pssb.201700665) abstract

Radial deformation of single-walled carbon nanotubes adhered to solid substrates and variations of energy: Atomistic simulations and continuum analysis, XB Yuan and YS Wang, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 144, 145-159 (2018). (DOI: 10.1016/j.ijsolstr.2018.04.021) abstract

Design of crystalline-amorphous nanolaminates using deformation mechanism maps, B Cheng and JR Trelewicz, ACTA MATERIALIA, 153, 314-326 (2018). (DOI: 10.1016/j.actamat.2018.05.006) abstract

Nanochannel structures in W enhance radiation tolerance, WJ Qin and F Ren and RP Doerner and G Wei and YW Lv and S Chang and M Tang and HQ Deng and CZ Jiang and YQ Wang, ACTA MATERIALIA, 153, 147-155 (2018). (DOI: 10.1016/j.actamat.2018.04.048) abstract

Exfoliation of a non-van der Waals material from iron ore hematite, AP Balan and S Radhakrishnan and CF Woellner and SK Sinha and LZ Deng and C de los Reyes and BM Rao and M Paulose and R Neupane and A Apte and V Kochat and R Vajtai and AR Harutyunyan and CW Chu and G Costin and DS Galvao and AA Marti and PA van Aken and OK Varghese and CS Tiwary and AMMR Iyer and PM Ajayan, NATURE NANOTECHNOLOGY, 13, 602-+ (2018). (DOI: 10.1038/s41565-018-0134-y) abstract

Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films, J Simbrunner and C Simbrunner and B Schrode and C Rothel and N Bedoya-Martinez and I Salzmann and R Resel, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 74, 373-387 (2018). (DOI: 10.1107/S2053273318006629) abstract

A consistent methodology for optimal shape design of graphene sheets to maximize their fundamental frequencies considering topological defects, JX Shi and K Ohmura and M Shimoda and XW Lei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 116, 117-134 (2018). (DOI: 10.1016/j.jmps.2018.03.027) abstract

Micromechanical models for the stiffness and strength of UHMWPE macrofibrils, H Dong and ZL Wang and TC O'Connor and A Azoug and MO Robbins and TD Nguyen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 116, 70-98 (2018). (DOI: 10.1016/j.jmps.2018.03.015) abstract

Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations, A Singh and D Kumar, JOURNAL OF MOLECULAR MODELING, 24, 178 (2018). (DOI: 10.1007/s00894-018-3716-6) abstract

Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls-Nabarro Versus Atomistics, LM Hale, JOM, 70, 1100-1105 (2018). (DOI: 10.1007/s11837-018-2836-x) abstract

Pressure Dependence of the Peierls Stress in Aluminum, K Dang and D Spearot, JOM, 70, 1094-1099 (2018). (DOI: 10.1007/s11837-018-2819-y) abstract

Heterogeneous nucleation of an n-alkane on graphene-like materials, AJ Bourque and GC Rutledge, EUROPEAN POLYMER JOURNAL, 104, 64-71 (2018). (DOI: 10.1016/j.eurpolymj.2018.04.026) abstract

Multiscale Optimization of Nanocomposites with Probabilistic Feature Descriptors, P Acar and V Sundararaghavan and N Fasanella, AIAA JOURNAL, 56, 2936-2941 (2018). (DOI: 10.2514/1.J056791) abstract

Transversely isotropic thermal properties of carbon nanotubes containing vacancies, R Kothari and SI Kundalwal and SK Sahu, ACTA MECHANICA, 229, 2787-2800 (2018). (DOI: 10.1007/s00707-018-2145-z) abstract

Correcting for solvent replacement effects in quartz crystal microbalance measurements, A Jaishankar and A Jusufi and JL Vreeland and SP Deighton and AM Schilowitz, SENSORS AND ACTUATORS A-PHYSICAL, 277, 60-64 (2018). (DOI: 10.1016/j.sna.2018.04.030) abstract

Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano- indentation on Al2O3-coated aluminum, S Mishra and M Meraj and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 167 (2018). (DOI: 10.1007/s00894-018-3706-8) abstract

EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability, BF Lu and LT Kong and KJ Laws and WQ Xu and Z Jiang and YY Huang and M Ferry and JF Li and YH Zhou, MATERIALS CHARACTERIZATION, 141, 41-48 (2018). (DOI: 10.1016/j.matchar.2018.04.036) abstract

Two-frequency operation of a Paul trap to optimise confinement of two species of ions, CJ Foot and D Trypogeorgos and E Bentine and A Gardner and M Keller, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 430, 117-125 (2018). (DOI: 10.1016/j.ijms.2018.05.007) abstract

HPC simulations of shock front evolution for a study of the shock precursor decay in a submicron thick nanocrystalline aluminum, R Valisetty and A Rajendran and G Agarwal and A Dongare and J Ianni and R Namburu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055008 (2018). (DOI: 10.1088/1361-651X/aac1c3) abstract

The effect of crystallographic misorientation and interfacial separation on jump-to-contact behavior and defect generation in aluminum, M Khajehvand and P Sepehrband, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055007 (2018). (DOI: 10.1088/1361-651X/aac427) abstract

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics, H Wang and LF Zhang and JQ Han and WN E, COMPUTER PHYSICS COMMUNICATIONS, 228, 178-184 (2018). (DOI: 10.1016/j.cpc.2018.03.016) abstract

Precipitation hardening effects on extension twinning in magnesium alloys, HD Fan and YX Zhu and JA El-Awady and D Raabe, INTERNATIONAL JOURNAL OF PLASTICITY, 106, 186-202 (2018). (DOI: 10.1016/j.ijplas.2018.03.008) abstract

LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments, NP Walter and A Jaiswal and ZK Cai and Y Zhang, COMPUTER PHYSICS COMMUNICATIONS, 228, 209-218 (2018). (DOI: 10.1016/j.cpc.2018.03.005) abstract

Computer simulation of sputtering induced by swift heavy ions, P Kucharczyk and A Fungerlings and B Weidtmann and A Wucher, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 426, 5-12 (2018). (DOI: 10.1016/j.nimb.2018.04.002) abstract

Composition-structure-properties relationship of lithium-calcium borosilicate glasses studied by molecular dynamics simulation, YT Shih and JH Jean, CERAMICS INTERNATIONAL, 44, 11554-11561 (2018). (DOI: 10.1016/j.ceramint.2018.03.216) abstract

Development of Fe-C interatomic potential for carbon impurities in alpha-iron, TQ Nguyen and K Sato and Y Shibutani, COMPUTATIONAL MATERIALS SCIENCE, 150, 510-516 (2018). (DOI: 10.1016/j.commatsci.2018.04.047) abstract

Reactive molecular dynamics simulation of the mechanical behavior of sodium aluminosilicate geopolymer and calcium silicate hydrate composites, MR Sadat and K Muralidharan and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 500-509 (2018). (DOI: 10.1016/j.commatsci.2018.04.041) abstract

Lattice inversion modified embedded atom method for FCC metals, XB Duan and BL He and MM Guo and ZT Liu and YW Wen and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 150, 418-423 (2018). (DOI: 10.1016/j.commatsci.2018.04.026) abstract

Deformation mechanisms and ductility enhancement in core-shell Cu@Ni nanoporous metals, LJ He and N Abdolrahim, COMPUTATIONAL MATERIALS SCIENCE, 150, 397-404 (2018). (DOI: 10.1016/j.commatsci.2018.04.035) abstract

"M-shape" nanoscale friction anisotropy of phosphorene, HJ Gong and PZ Zhu and LN Si and XQ Zhang and GX Xie, COMPUTATIONAL MATERIALS SCIENCE, 150, 364-368 (2018). (DOI: 10.1016/j.commatsci.2018.04.013) abstract

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system, L Yang and Y Sun and Z Ye and F Zhang and MI Mendelev and CZ Wang and KM Ho, COMPUTATIONAL MATERIALS SCIENCE, 150, 353-357 (2018). (DOI: 10.1016/j.commatsci.2018.04.028) abstract

Double twin-like crystalline reorientations in Mg single crystals: Molecular dynamics simulations, Q Zu and XZ Tang and HS Zhang and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 150, 265-272 (2018). (DOI: 10.1016/j.commatsci.2018.04.012) abstract

Understanding the temperature and size dependence of the contact angle of Cu/Si(111): A molecular dynamics study, XF Feng and YJ Mo and YH Zhao and SJ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 150, 222-229 (2018). (DOI: 10.1016/j.commatsci.2018.04.010) abstract

The yielding transition in periodically sheared binary glasses at finite temperature, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 150, 162-168 (2018). (DOI: 10.1016/j.commatsci.2018.03.062) abstract

Strain-induced deformation of the porous structure in binary glasses under tensile loading, NV Priezjev and MA Makeev, COMPUTATIONAL MATERIALS SCIENCE, 150, 134-143 (2018). (DOI: 10.1016/j.commatsci.2018.04.001) abstract

The effect of alkyl chain length on mechanical properties of fatty- acid-functionalized amidoamine-epoxy systems, A Srikanth and E Kinaci and J Vergara and G Palmese and CF Abrams, COMPUTATIONAL MATERIALS SCIENCE, 150, 70-76 (2018). (DOI: 10.1016/j.commatsci.2018.03.073) abstract

Atomic-scale structural evolution in selective laser melting of Cu50Zr50 metallic glass, Y Zhang and HS Liu and JY Mo and MZ Wang and Z Chen and YZ He and WM Yang and CG Tang, COMPUTATIONAL MATERIALS SCIENCE, 150, 62-69 (2018). (DOI: 10.1016/j.commatsci.2018.03.072) abstract

Reproducibility of vibrational free energy by different methods, P Korotaev and M Belov and A Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 150, 47-53 (2018). (DOI: 10.1016/j.commatsci.2018.03.057) abstract

Effect of twist boundary angle on deformation behavior of 1 0 0 FCC copper nanowires, SK Paul, COMPUTATIONAL MATERIALS SCIENCE, 150, 24-32 (2018). (DOI: 10.1016/j.commatsci.2018.03.059) abstract

Absorption and temperature effects on the tensile strength of a black phosphorus ribbon in argon environment, L Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 150, 15-23 (2018). (DOI: 10.1016/j.commatsci.2018.03.068) abstract

Embedded atom method potentials for Ce-Ni binary alloy, YW Lei and XR Sun and RL Zhou and B Zhang, COMPUTATIONAL MATERIALS SCIENCE, 150, 1-8 (2018). (DOI: 10.1016/j.commatsci.2018.03.060) abstract

Lipid tempering simulation of model biological membranes on parallel platforms, C Cardelli and A Barducci and P Procacci, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1860, 1480-1488 (2018). (DOI: 10.1016/j.bbamem.2018.04.013) abstract

Radiation response of nanotwinned Cu under multiple-collision cascades, LP Wu and WS Yu and SL Hu and SP Shen, JOURNAL OF NUCLEAR MATERIALS, 505, 183-192 (2018). (DOI: 10.1016/j.jnucmat.2018.04.020) abstract

On the Laplace-Young equation applied to spherical fluid inclusions in solid matrices, A Jelea, JOURNAL OF NUCLEAR MATERIALS, 505, 127-133 (2018). (DOI: 10.1016/j.jnucmat.2018.03.051) abstract

Strain analysis from nano-beam electron diffraction: Influence of specimen tilt and beam convergence, T Grieb and FF Krause and M Schowalter and D Zillmann and R Sellin and K Muller-Caspary and C Mahr and T Mehrtens and D Bimberg and A Rosenauer, ULTRAMICROSCOPY, 190, 45-57 (2018). (DOI: 10.1016/j.ultramic.2018.03.013) abstract

Effect of CNT structural defects on the mechanical properties of CNT/ Epoxy nanocomposite, SM Rahimian-Koloor and SM Hashemianzadeh and MM Shokrieh, PHYSICA B-CONDENSED MATTER, 540, 16-25 (2018). (DOI: 10.1016/j.physb.2018.04.012) abstract

Elastic modulus and yield strength of semicrystalline polymers with bond disorder are higher than in atomic crystals, A Giuntoli and D Leporini, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 118, 40-46 (2018). (DOI: 10.1016/j.jpcs.2018.02.052) abstract

A comparative analysis of the effective and local slip lengths for liquid flows over a trapped nanobubble, HB Hu and DZ Wang and F Ren and LY Bao and NV Priezjev and J Wen, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 104, 166-173 (2018). (DOI: 10.1016/j.ijmultiphaseflow.2018.03.001) abstract

Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations, XN Lu and L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 491, 141-150 (2018). (DOI: 10.1016/j.jnoncrysol.2018.04.013) abstract

Influence of Grain Boundary Complexion on Deformation Mechanism of High Temperature Bending Creep Process of Cu Bicrystal, KV Reddy and S Pal, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 71, 1721-1734 (2018). (DOI: 10.1007/s12666-018-1312-1) abstract

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants, LM Hale and ZT Trautt and CA Becker, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 055003 (2018). (DOI: 10.1088/1361-651X/aabc05) abstract

Grain boundary driven mechanical properties of ZrB2 and ZrC-ZrB2 nanocomposite: A molecular simulation study, MR Kayser and A Adnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 3105-3117 (2018). (DOI: 10.1111/jace.15443) abstract

Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt, CM Miyazaki and MAE Maria and DD Borges and CF Woellner and G Brunetto and AF Fonseca and CJL Constantino and MA Pereira-da-Silva and A de Siervo and DS Galvao and A Riul, JOURNAL OF MATERIALS SCIENCE, 53, 10049-10058 (2018). (DOI: 10.1007/s10853-018-2325-1) abstract

Nanoscale wear mechanisms of few-layer graphene sheets induced by interfacial adhesion, LF Wang and FL Duan, TRIBOLOGY INTERNATIONAL, 123, 266-272 (2018). (DOI: 10.1016/j.triboint.2018.02.045) abstract

Atomistic insights into the effect of polymerization on the thermophysical properties of 2-D C-60 molecular solids, AQ Alsayoud and VR Manga and K Muralidharan and J Vita and S Bringuier and K Runge and P Deymier, CARBON, 133, 267-274 (2018). (DOI: 10.1016/j.carbon.2018.01.044) abstract

Irradiation damage in nuclear graphite at the atomic scale, A Chartier and L Van Brutzel and J Pageot, CARBON, 133, 224-231 (2018). (DOI: 10.1016/j.carbon.2018.03.024) abstract

Graphitization resistance determines super hardness of lonsdaleite, nanotwinned and nanopolycrystalline diamond, XL Ma and LP Shi and XD He and L Li and GJ Cao and CY Hou and JC Li and L Chang and L Yang and YS Zhong, CARBON, 133, 69-76 (2018). (DOI: 10.1016/j.carbon.2018.03.012) abstract

A hierarchical nano to macro multiscale analysis of monotonic behavior of concrete columns made of CNT-reinforced cement composite, M Eftekhari and S Mohammadi and M Khanmohammadi, CONSTRUCTION AND BUILDING MATERIALS, 175, 134-143 (2018). (DOI: 10.1016/j.conbuildmat.2018.04.168) abstract

First-principles calculations of threading screw dislocations in AlN and InN, L Pizzagalli and I Belabbas and J Kioseoglou and J Chen, PHYSICAL REVIEW MATERIALS, 2, 064607 (2018). (DOI: 10.1103/PhysRevMaterials.2.064607) abstract

Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum, M Sliwa and D McGonegle and C Wehrenberg and CA Bolme and PG Heighway and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and RE Rudd and MJ Suggit and D Swift and F Tavella and L Zepeda- Ruiz and BA Remington and JS Wark, PHYSICAL REVIEW LETTERS, 120, 265502 (2018). (DOI: 10.1103/PhysRevLett.120.265502) abstract

Time-Dependent Compaction as a Mechanism for Regular Stick-Slips, MPA van den Ende and AR Niemeijer, GEOPHYSICAL RESEARCH LETTERS, 45, 5959-5967 (2018). (DOI: 10.1029/2018GL078103) abstract

Investigation of the Relationship between Solvation Structure and Battery Performance in Highly Concentrated Aqueous Nitroxy Radical Catholyte, RD Yang and Y Zhang and K Takechi and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 13815-13826 (2018). (DOI: 10.1021/acs.jpcc.8b00915) abstract

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures, BH Morrow and S Maskey and MZ Gustafson and DJL Prak and JA Harrison, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6595-6603 (2018). (DOI: 10.1021/acs.jpcb.8b03752) abstract

Unusual Dynamics of Alanine Residues in Polyalanine Regions with Staggered Packing Structure of Samia cynthia ricini Silk Fiber in Dry and Hydrated States Studied by C-13 Solid-State NMR and Molecular Dynamics Simulation, A Naito and Y Tasei and A Nishimura and T Asakura, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6511-6520 (2018). (DOI: 10.1021/acs.jpcb.8b03509) abstract

Extending the accuracy of the SNAP interatomic potential form, MA Wood and AP Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 241721 (2018). (DOI: 10.1063/1.5017641) abstract

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10(1)over-bar0) interface from a high-dimensional neural network potential, V Quaranta and M Hellstrom and J Behler and J Kullgren and PD Mitev and K Hermansson, JOURNAL OF CHEMICAL PHYSICS, 148, 241720 (2018). (DOI: 10.1063/1.5012980) abstract

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials, G Imbalzano and A Anelli and D Giofre and S Klees and J Behler and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 148, 241730 (2018). (DOI: 10.1063/1.5024611) abstract

Effect of amorphization-mediated plasticity on the hydrogen-void interaction in ideal lattices under hydrostatic tension, K Zhao and JY He and IG Ringdalen and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 123, 245101 (2018). (DOI: 10.1063/1.5029953) abstract

Reduced thermal conductivity of Si/Ge random layer nanowires: A comparative study against superlattice counterparts, N Samaraweera and JM Larkin and KL Chan and K Mithraratne, JOURNAL OF APPLIED PHYSICS, 123, 244303 (2018). (DOI: 10.1063/1.5030711) abstract

Interfacial strength cross-over across silica- and graphite- cis-1,4-polyisoprene interfaces, J Jose and N Swaminathan, JOURNAL OF APPLIED PHYSICS, 123, 245306 (2018). (DOI: 10.1063/1.5020776) abstract

Structural and electronic properties of a-edge dislocations along < 1-100 > in GaN, S Giaremis and P Komninou and I Belabbas and J Chen and J Kioseoglou, JOURNAL OF APPLIED PHYSICS, 123, 244301 (2018). (DOI: 10.1063/1.5034198) abstract

Integration of external electric fields in molecular dynamics simulation models for resistive switching devices, T Gergs and S Dirkmann and T Mussenbrock, JOURNAL OF APPLIED PHYSICS, 123, 245301 (2018). (DOI: 10.1063/1.5029877) abstract

Mechanical characteristics and deformation mechanism of boron nitride nanotube reinforced metal matrix nanocomposite based on molecular dynamics simulations, R Rezaei and M Shariati and H Tavakoli-Anbaran, JOURNAL OF MATERIALS RESEARCH, 33, 1733-1741 (2018). (DOI: 10.1557/jmr.2018.93) abstract

Yield of reversible colloidal gels during flow start-up: release from kinetic arrest, LC Johnson and BJ Landrum and RN Zia, SOFT MATTER, 14, 5048-5068 (2018). (DOI: 10.1039/c8sm00109j) abstract

Understanding receptor-mediated endocytosis of elastic nanoparticles through coarse grained molecular dynamic simulation, ZQ Shen and HL Ye and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16372-16385 (2018). (DOI: 10.1039/c7cp08644j) abstract

Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study, FJ Valencia and EE Hernandez-Vazquez and EM Bringa and JL Moran- Lopez and J Rogan and RI Gonzalez and F Munoz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16347-16353 (2018). (DOI: 10.1039/c7cp08642c) abstract

Binary Cellulose Nanocrystal Blends for Bioinspired Damage Tolerant Photonic Films, B Natarajan and A Krishnamurthy and X Qin and CD Emiroglu and A Forster and EJ Foster and C Weder and DM Fox and S Keten and J Obrzut and JW Gilman, ADVANCED FUNCTIONAL MATERIALS, 28, 1800032 (2018). (DOI: 10.1002/adfm.201800032) abstract

Density anomaly of water at negative pressures from first principles, A Singraber and T Morawietz and J Behler and C Dellago, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 254005 (2018). (DOI: 10.1088/1361-648X/aac4f4) abstract

Molecular dynamics studies of ion beam implantation and patterning of silicon: Effect of noble gas cluster formation, MA Lively and SX Bennett and JP Allain, PHYSICAL REVIEW B, 97, 235443 (2018). (DOI: 10.1103/PhysRevB.97.235443) abstract

Electrostatically Tuned Microdomain Morphology and Phase-Dependent Ion Transport Anisotropy in Single-Ion Conducting Block Copolyelectrolytes, CX Zhai and HH Zhou and T Gao and LL Zhao and SC Lin, MACROMOLECULES, 51, 4471-4483 (2018). (DOI: 10.1021/acs.macromol.8b00451) abstract

Electric-Field-Driven Trapping of Polyelectrolytes in Needle-like Backfolded States, A Suma and M Di Stefano and C Micheletti, MACROMOLECULES, 51, 4462-4470 (2018). (DOI: 10.1021/acs.macromol.8b00019) abstract

Nonmonotonic Glass Transition Temperature of Polymer Films Supported on Polymer Brushes, H Lee and V Sethuraman and Y Kim and W Lee and DY Ryu and V Ganesan, MACROMOLECULES, 51, 4451-4461 (2018). (DOI: 10.1021/acs.macromol.8b00290) abstract

Squeezing and stick-slip friction behaviors of lubricants in boundary lubrication, RG Xu and YS Leng, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 6560-6565 (2018). (DOI: 10.1073/pnas.1805569115) abstract

Framework vs. side-chain amphidynamic behaviour in oligo-(ethylene oxide) functionalised covalent-organic frameworks, DA Vazquez-Molina and GM Pope and AA Ezazi and JL Mendoza-Cortes and JK Harper and FJ Uribe-Romo, CHEMICAL COMMUNICATIONS, 54, 6947-6950 (2018). (DOI: 10.1039/c8cc04292f) abstract

Compressive response and buckling of graphene nanoribbons, AP Sgouros and G Kalosakas and K Papagelis and C Galiotis, SCIENTIFIC REPORTS, 8, 9593 (2018). (DOI: 10.1038/s41598-018-27808-0) abstract

Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study, K Xu and ZF Lin and C Merlet and PL Taberna and L Miao and JJ Jiang and P Simon, CHEMSUSCHEM, 11, 1892-1899 (2018). (DOI: 10.1002/cssc.201702068) abstract

Direct atomic fabrication and dopant positioning in Si using electron beams with active real-time image-based feedback, S Jesse and BM Hudak and E Zarkadoula and JM Song and A Maksov and M Fuentes-Cabrera and P Ganesh and I Kravchenko and PC Snijders and AR Lupini and AY Borisevich and SV Kalinin, NANOTECHNOLOGY, 29, 255303 (2018). (DOI: 10.1088/1361-6528/aabb79) abstract

Effective interaction potentials for model amphiphilic surfactants adsorbed at fluid-fluid interfaces, A Moghimikheirabadi and LM Sagis and P Ilg, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16238-16246 (2018). (DOI: 10.1039/c8cp01632a) abstract

Surface premelting/recrystallization governing the collapse of open- cell nanoporous Cu via thermal annealing, L Wang and XM Zhang and L Deng and JF Tang and SF Xiao and HQ Deng and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16184-16192 (2018). (DOI: 10.1039/c8cp02287a) abstract

Water desalination using graphene nanopores: influence of the water models used in simulations, KV Prasad and SK Kannam and R Hartkamp and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 16005-16011 (2018). (DOI: 10.1039/c8cp00919h) abstract

Supramolecular multicompartment gels formed by ABC graft copolymers: high toughness and recovery properties, PX Xu and JP Lin and LS Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15995-16004 (2018). (DOI: 10.1039/c8cp02062k) abstract

Boron-graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage dagger, B Mortazavi and M Shahrokhi and XY Zhuang and T Rabczuk, JOURNAL OF MATERIALS CHEMISTRY A, 6, 11022-11036 (2018). (DOI: 10.1039/c8ta02627k) abstract

Understanding Combustion of H-2/O-2 Gases inside Nanobubbles Generated by Water Electrolysis Using Reactive Molecular Dynamic Simulations, S Jain and L Qiao, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5261-5269 (2018). (DOI: 10.1021/acs.jpca.8b01798) abstract

High Thermal Conductivity of Bulk Epoxy Resin by Bottom-Up Parallel- Linking and Strain: A Molecular Dynamics Study, SH Li and XX Yu and H Bao and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 13140-13147 (2018). (DOI: 10.1021/acs.jpcc.8b02001) abstract

First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites, HJ Fang and R Awati and SE Boulfelfel and PI Ravikovitch and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 12880-12891 (2018). (DOI: 10.1021/acs.jpcc.8b03267) abstract

Origins of Moire Patterns in CVD-grown MoS2 Bilayer Structures at the Atomic Scales, J Wang and R Namburu and M Dubey and AM Dongare, SCIENTIFIC REPORTS, 8, 9439 (2018). (DOI: 10.1038/s41598-018-27582-z) abstract

Benchmark of ReaxFF force field for subcritical and supercritical water, H Manzano and WW Zhang and M Raju and JS Dolado and I Lopez- Arbeloa and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 148, 234503 (2018). (DOI: 10.1063/1.5031489) abstract

Evolutionary strategy for inverse charge measurements of dielectric particles, XK Jiang and JY Li and V Lee and HM Jaeger and OG Heinonen and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 234302 (2018). (DOI: 10.1063/1.5027435) abstract

New insights into the sol-gel condensation of silica by reactive molecular dynamics simulations, T Du and H Li and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 148, 234504 (2018). (DOI: 10.1063/1.5027583) abstract

Communication: Computing the Tolman length for solid-liquid interfaces, BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 148, 231102 (2018). (DOI: 10.1063/1.5038396) abstract

Titanium-hydrogen interaction at high pressure, AB Mazitov and AR Oganov and AV Yanilkin, JOURNAL OF APPLIED PHYSICS, 123, 235901 (2018). (DOI: 10.1063/1.5038933) abstract

Ballistic molecular transport through two-dimensional channels, A Keerthi and AK Geim and A Janardanan and AP Rooney and A Esfandiar and S Hu and SA Dar and IV Grigorieva and SJ Haigh and FC Wang and B Radha, NATURE, 558, 420-+ (2018). (DOI: 10.1038/s41586-018-0203-2) abstract

Morphological diagram of amphiphilic H-graft-P macromolecules: Theory and computer experiment, DE Larin and AA Glagoleva and EN Govorun and VV Vasilevskaya, POLYMER, 146, 230-241 (2018). (DOI: 10.1016/j.polymer.2018.04.077) abstract

Structure, Dynamics, and Adsorption of Charged Guest within the Nanocavity of Polymer-Functionalized Neutral Macrocyclic Host, P Sahu and SM Ali and KT Shenoy and S Mohan, ACS APPLIED MATERIALS & INTERFACES, 10, 20968-20982 (2018). (DOI: 10.1021/acsami.8b03874) abstract

Solid-Liquid Electrolyte as a Nanoion Modulator for Dendrite-Free Lithium Anodes, KH Wen and YL Wang and SM Chen and X Wang and SJ Zhang and LA Archer, ACS APPLIED MATERIALS & INTERFACES, 10, 20412-20421 (2018). (DOI: 10.1021/acsami.8b03391) abstract

Computational Investigations of the Interaction between the Cell Membrane and Nanoparticles Coated with a Pulmonary Surfactant, X Bai and M Xu and SJ Liu and GQ Hu, ACS APPLIED MATERIALS & INTERFACES, 10, 20368-20376 (2018). (DOI: 10.1021/acsami.8b06764) abstract

Theoretical approach to embed nanocrystallites into a bulk crystalline matrix and the embedding influence on the electronic band structure and optical properties of the resulting heterostructures, SA Balagan and VU Nazarov and DL Goroshko and NG Galkin, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 245301 (2018). (DOI: 10.1088/1361-648X/aac23c) abstract

Stratification in Drying Films Containing Bidisperse Mixtures of Nanoparticles, YF Tang and GS Grest and SF Cheng, LANGMUIR, 34, 7161-7170 (2018). (DOI: 10.1021/acs.langmuir.8b01334) abstract

Dynamic features of water molecules in superconcentrated aqueous electrolytes, S Han, SCIENTIFIC REPORTS, 8, 9347 (2018). (DOI: 10.1038/s41598-018-27706-5) abstract

Configuration correlation governs slow dynamics of supercooled metallic liquids, YC Hu and YW Li and Y Yang and PF Guan and HY Bai and WH Wang, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 6375-6380 (2018). (DOI: 10.1073/pnas.1802300115) abstract

Surface-dependent formation of Zn clusters in ZnO single crystals by electron irradiation, SF Jia and L Li and LL Zhao and H Zheng and PL Zhao and XX Guan and GJ Chen and JB Wu and SY Zhou and JB Wang, PHYSICAL REVIEW MATERIALS, 2, UNSP 060402 (2018). (DOI: 10.1103/PhysRevMaterials.2.060402) abstract

Influences of Cation Ratio, Anion Type, and Water Content on Polytypism of Layered Double Hydroxides, M Chen and RL Zhu and XC Lu and JX Zhu and HP He, INORGANIC CHEMISTRY, 57, 7299-7313 (2018). (DOI: 10.1021/acs.inorgchem.8b00949) abstract

Carbide-derived carbons for dense and tunable 3D graphene networks, C de Tomas and I Suarez-Martinez and NA Marks, APPLIED PHYSICS LETTERS, 112, 251907 (2018). (DOI: 10.1063/1.5030136) abstract

Redox-Responsive Covalent Organic Nanosheets from Viologens and Calix4arene for Iodine and Toxic Dye Capture, T Skorjanc and D Shetty and SK Sharma and J Raya and H Traboulsi and DS Han and J Lalla and R Newlon and R Jagannathan and S Kirmizialtin and JC Olsen and A Trabolsi, CHEMISTRY-A EUROPEAN JOURNAL, 24, 8648-8655 (2018). (DOI: 10.1002/chem.201800623) abstract

Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium, H Du and HT Liang and Y Yang, ACTA CHIMICA SINICA, 76, 483-490 (2018). (DOI: 10.6023/A18040128) abstract

Extremely hard amorphous-crystalline hybrid steel surface produced by deformation induced cementite amorphization, W Guo and YF Meng and X Zhang and V Bedekar and HB Bei and S Hyde and QY Guo and GB Thompson and R Shivpuri and JM Zuo and JD Poplawsky, ACTA MATERIALIA, 152, 107-118 (2018). (DOI: 10.1016/j.actamat.2018.04.013) abstract

The linear relationship between diffusivity and crystallization kinetics in a deeply supercooled liquid Ni50Ti50 alloy, SM An and Y Li and JH Li and S Zhao and BX Liu and PF Guan, ACTA MATERIALIA, 152, 1-6 (2018). (DOI: 10.1016/j.actamat.2018.04.008) abstract

Ductile bulk metallic glass by controlling structural heterogeneities, S Scudino and JJ Bian and HS Shahabi and D Sopu and J Sort and J Eckert and G Liu, SCIENTIFIC REPORTS, 8, 9174 (2018). (DOI: 10.1038/s41598-018-27285-5) abstract

Interfacial structure and interaction of kaolinite intercalated with N-methylformamide insight from molecular dynamics modeling, S Zhang and QF Liu and F Gao and RJ Ma and ZG Wu and BJ Teppen, APPLIED CLAY SCIENCE, 158, 204-210 (2018). (DOI: 10.1016/j.clay.2018.03.032) abstract

Molecular dynamics modeling of helium bubbles in austenitic steels, A Jelea, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 425, 50-54 (2018). (DOI: 10.1016/j.nimb.2018.04.008) abstract

Molecular dynamics simulation of temperature effects on deposition of Cu film on Si by magnetron sputtering, G Zhu and JP Sun and LB Zhang and ZY Gan, JOURNAL OF CRYSTAL GROWTH, 492, 60-66 (2018). (DOI: 10.1016/j.jcrysgro.2018.04.002) abstract

Polyelectrolyte micelles in salt-free solutions: Micelle size and electrostatic potential, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 924-934 (2018). (DOI: 10.1002/polb.24608) abstract

Molecular dynamics simulation for orientation dependence of deformations in monocrystalline AlN during nanoindentation, HG Xiang and HT Li and JJ Chen and S Sun and QB Li and B Yang and XH Peng, CERAMICS INTERNATIONAL, 44, 10376-10382 (2018). (DOI: 10.1016/j.ceramint.2018.03.051) abstract

Wetting characteristics of lithium droplet on iron surfaces in atomic scale: A molecular dynamics simulation, CX Zou and XG Sun and C Xu and XF Li and SF Xiao and HQ Deng and F Gao and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 149, 435-441 (2018). (DOI: 10.1016/j.commatsci.2018.03.058) abstract

Nature of creep deformation in nanocrystalline Tungsten, S Saha and M Motalab, COMPUTATIONAL MATERIALS SCIENCE, 149, 360-372 (2018). (DOI: 10.1016/j.commatsci.2018.03.040) abstract

Learning models for electron densities with Bayesian regression, E Schmidt and AT Fowler and JA Elliott and PD Bristowe, COMPUTATIONAL MATERIALS SCIENCE, 149, 250-258 (2018). (DOI: 10.1016/j.commatsci.2018.03.029) abstract

Mechanical properties of defective hybrid graphene-boron nitride nanosheets: A molecular dynamics study, KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 149, 170-181 (2018). (DOI: 10.1016/j.commatsci.2018.03.023) abstract

The influence of the network topology on the deformation and fracture behaviour of silica glass: A molecular dynamics study, F Ebrahem and F Bamer and B Markert, COMPUTATIONAL MATERIALS SCIENCE, 149, 162-169 (2018). (DOI: 10.1016/j.commatsci.2018.03.017) abstract

On the performance of interatomic potential models of iron: Comparison of the phase diagrams, LB Partay, COMPUTATIONAL MATERIALS SCIENCE, 149, 153-157 (2018). (DOI: 10.1016/j.commatsci.2018.03.026) abstract

Shear relaxation behind the shock front in < 1 1 0 > molybdenum - From the atomic scale to continuous dislocation fields, R Kositski and D Steinberger and S Sandfeld and D Mordehai, COMPUTATIONAL MATERIALS SCIENCE, 149, 125-133 (2018). (DOI: 10.1016/j.commatsci.2018.02.058) abstract

An improved interatomic potential function for thermoelectric Mg2Si: A combination study of ab-initio and molecular dynamics method, R Yu and GD Li and X Guo and KQ Deng and AM Pang and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 149, 49-56 (2018). (DOI: 10.1016/j.commatsci.2018.02.056) abstract

Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows, LF Zhao and Z Li and B Caswell and J Ouyang and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 363, 116-127 (2018). (DOI: 10.1016/j.jcp.2018.02.039) abstract

Mechanics of the scrolling and folding of graphene, H Li and M Li and Z Kang, NANOTECHNOLOGY, 29, 245604 (2018). (DOI: 10.1088/1361-6528/aab837) abstract

Deformation behaviors of Cu29Zr32Ti15Al5Ni19 high entropy bulk metallic glass during nanoindentation, QH Fang and M Yi and J Li and B Liu and ZW Huang, APPLIED SURFACE SCIENCE, 443, 122-130 (2018). (DOI: 10.1016/j.apsusc.2018.02.245) abstract

Shape transition of water-in-CO2 reverse micelles controlled by the surfactant midpiece, MH Wang and JF Wang and TM Fang and YG Yan and ZY Wang and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15535-15542 (2018). (DOI: 10.1039/c8cp01844h) abstract

Anomalous strength characteristics of Stone-Thrower-Wales defects in graphene sheets - a molecular dynamics study, A Juneja and G Rajasekaran, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15203-15215 (2018). (DOI: 10.1039/c8cp00499d) abstract

A molecular dynamics simulation study of PVT properties for H2O/H-2/CO2 mixtures in near-critical and supercritical regions of water, XM Yang and JX Xu and SH Wu and M Yu and B Hu and BY Cao and JH Li, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 10980-10990 (2018). (DOI: 10.1016/j.ijhydene.2018.04.214) abstract

The synthesis, chain-packing simulation and long-term gas permeability of highly selective spirobifluorene-based polymers of intrinsic microporosity, CG Bezzu and M Carta and MC Ferrari and JC Jansen and M Monteleone and E Esposito and A Fuoco and K Hart and TP Liyana-Arachchi and CM Colina and NB McKeown, JOURNAL OF MATERIALS CHEMISTRY A, 6, 10507-10514 (2018). (DOI: 10.1039/c8ta02601g) abstract

Prospects of Using High-Intensity THz Pulses To Induce Ultrafast Temperature-Jumps in Liquid Water, PK Mishra and V Bettaque and O Vendrell and R Santra and R Welsch, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5211-5222 (2018). (DOI: 10.1021/acs.jpca.8b00828) abstract

Composition susceptibility and the role of one, two, and three-body interactions in glass forming alloys: Cu50Zr50 vs Ni50Al50, CG Tang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 148, 224502 (2018). (DOI: 10.1063/1.5025203) abstract

Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations, M Svoboda and M Lisal, JOURNAL OF CHEMICAL PHYSICS, 148, 222806 (2018). (DOI: 10.1063/1.5017166) abstract

A structural coarse-grained model for clays using simple iterative Boltzmann inversion, K Schaettle and LR Pestana and T Head-Gordon and LN Lammers, JOURNAL OF CHEMICAL PHYSICS, 148, 222809 (2018). (DOI: 10.1063/1.5011817) abstract

Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension, D Richard and T Speck, JOURNAL OF CHEMICAL PHYSICS, 148, 224102 (2018). (DOI: 10.1063/1.5025394) abstract

2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size, MH Kohler and JR Bordin and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 148, 222804 (2018). (DOI: 10.1063/1.5013926) abstract

Curvature dependence of the effect of ionic functionalization on the attraction among nanoparticles in dispersion, BS Jabes and D Bratko and A Luzar, JOURNAL OF CHEMICAL PHYSICS, 148, 222815 (2018). (DOI: 10.1063/1.5017525) abstract

Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations, SJ Cox and PL Geissler, JOURNAL OF CHEMICAL PHYSICS, 148, 222823 (2018). (DOI: 10.1063/1.5020563) abstract

Rotational dynamics of polyatomic ions in aqueous solutions: From continuum model to mode-coupling theory, aided by computer simulations, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 148, 224504 (2018). (DOI: 10.1063/1.5027031) abstract

Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage, XW Zhou and TW Heo and BC Wood and V Stavila and S Kang and MD Allendorf, JOURNAL OF APPLIED PHYSICS, 123, 225105 (2018). (DOI: 10.1063/1.5022190) abstract

Helium segregation and transport behavior near < 100 > and < 110 > symmetric tilt grain boundaries in tungsten, ZC Yang and L Hu and D Maroudas and KD Hammond, JOURNAL OF APPLIED PHYSICS, 123, 225104 (2018). (DOI: 10.1063/1.5026617) abstract

Nanoindentation tests of heavy-ion-irradiated Au foams-molecular dynamics simulation, CJ Ruestes and C Anders and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 123, 225903 (2018). (DOI: 10.1063/1.5027191) abstract

Surface Chemistry Affects the Efficacy of the Hydration Force between Two ZnO(10(1)over-bar0) Surfaces, ZZ Shen and JH Chun and KM Rosso and CJ Mundy, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 12259-12266 (2018). (DOI: 10.1021/acs.jpcc.8b02421) abstract

Influence of a nanoparticle on the structure and dynamics of model ionomer melts, J Sampath and LM Hall, SOFT MATTER, 14, 4621-4632 (2018). (DOI: 10.1039/c8sm00665b) abstract

Layer-by-layer assembly of nanorods on a microsphere via electrostatic interactions, LY Zhang and L Zhu and SR Larson and YP Zhao and XQ Wang, SOFT MATTER, 14, 4541-4550 (2018). (DOI: 10.1039/c8sm00062j) abstract

Collective dynamics of self-propelled semiflexible filaments, O Duman and RE Isele-Holder and J Elgeti and G Gompper, SOFT MATTER, 14, 4483-4494 (2018). (DOI: 10.1039/c8sm00282g) abstract

Modeling Amorphous Microporous Polymers for CO2 Capture and Separations, G Kupgan and LJ Abbott and KE Hart and CM Colina, CHEMICAL REVIEWS, 118, 5488-5538 (2018). (DOI: 10.1021/acs.chemrev.7b00691) abstract

Multiscale Molecular Dynamics Simulation of Plasma Processing: Application to Plasma Sputtering, P Brault, FRONTIERS IN PHYSICS, 6, 59 (2018). (DOI: 10.3389/fphy.2018.00059) abstract

Effect of the Ratio I-K/p on Glassy-Polymeric Shear Deformation Mechanisms, HT Nguyen and RS Hoy, MACROMOLECULES, 51, 4370-4380 (2018). (DOI: 10.1021/acs.macromol.8b00651) abstract

Design of End-to-End Assembly of Side-Grafted Nanorods in a Homopolymer Matrix, YL Chen and Q Xu and YF Jin and X Qian and L Liu and J Liu and V Ganesan, MACROMOLECULES, 51, 4143-4157 (2018). (DOI: 10.1021/acs.macromol.8b00292) abstract

Stretch-Induced Coil-Helix Transition in Isotactic Polypropylene: A Molecular Dynamics Simulation, C Xie and XL Tang and JS Yang and TY Xu and FC Tian and LB Li, MACROMOLECULES, 51, 3994-4002 (2018). (DOI: 10.1021/acs.macromol.8b00325) abstract

Atomistic Modeling of the Formation of a Thermoset/Thermoplastic Interphase during Co-Curing, M Laurien and B Demir and H Buttemeyer and AS Herrmann and TR Walsh and LC Ciacchi, MACROMOLECULES, 51, 3983-3993 (2018). (DOI: 10.1021/acs.macromol.8b00736) abstract

Layered Fluid Structure and Anomalous Diffusion under Nanoconfinement, GJ Wang and NG Hadjiconstantinou, LANGMUIR, 34, 6976-6982 (2018). (DOI: 10.1021/acs.langmuir.8b01540) abstract

Structure and Dynamics of Water Confined in Imogolite Nanotubes, L Scalfi and G Fraux and A Boutin and FX Coudert, LANGMUIR, 34, 6748-6756 (2018). (DOI: 10.1021/acs.langmuir.8b01115) abstract

What Drives Metal-Surface Step Bunching in Graphene Chemical Vapor Deposition?, D Yi and D Luo and ZJ Wang and JC Dong and X Zhang and MG Willinger and RS Ruoff and F Ding, PHYSICAL REVIEW LETTERS, 120, 246101 (2018). (DOI: 10.1103/PhysRevLett.120.246101) abstract

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion, S Surendralal and M Todorova and MW Finnis and J Neugebauer, PHYSICAL REVIEW LETTERS, 120, 246801 (2018). (DOI: 10.1103/PhysRevLett.120.246801) abstract

Investigating the thermal conductivity of concrete/graphene nano composite by a multi-scale modeling approach, M Ahmadi and R Ansari and S Rouhi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850171 (2018). (DOI: 10.1142/S0217979218501710) abstract

Rheological transition in simple shear of moderately dense assemblies of dry cohesive granules, E Murphy and S Sundararajan and S Subramaniam, PHYSICAL REVIEW E, 97, 062902 (2018). (DOI: 10.1103/PhysRevE.97.062902) abstract

Giant Phonon Tuning Effect via Pressure-Manipulated Polar Rotation in Perovskite MAPbI(3), C Wang and YC Liu and SF Liu and B Li and Y Chen, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3029-3034 (2018). (DOI: 10.1021/acs.jpclett.8b01101) abstract

Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2, YL Shi and B Song and R Shahbazian-Yassar and J Zhao and WA Saidi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2972-2978 (2018). (DOI: 10.1021/acs.jpclett.8b01233) abstract

Realistic Atomistic Structure of Amorphous Silicon from Machine- Learning-Driven Molecular Dynamics, VL Deringer and N Bernstein and AP Bartok and MJ Cliffe and RN Kerber and LE Marbella and CP Grey and SR Elliott and G Csanyi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2879-2885 (2018). (DOI: 10.1021/acs.jpclett.8b00902) abstract

Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept, DE Yilmaz and R Lotfi and C Ashraf and S Hong and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11911-11917 (2018). (DOI: 10.1021/acs.jpcc.8b02991) abstract

Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films, S Sengupta and AV Lyulin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6107-6119 (2018). (DOI: 10.1021/acs.jpcb.8b03257) abstract

How Proton Transfer Equilibria Influence Ionic Liquid Properties: Molecular Simulations of Alkylammonium Acetates, AT Nasrabadi and LD Gelb, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5961-5971 (2018). (DOI: 10.1021/acs.jpcb.8b01631) abstract

Computation of the Hydrodynamic Radius of Charged Nanoparticles from Nonequilibrium Molecular Dynamics, LB Weiss and V Dahirel and V Marry and M Jardat, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5940-5950 (2018). (DOI: 10.1021/acs.jpcb.8b01153) abstract

Adsorption Free Energies of Imidazolinium-Type Surfactants in Infinite Dilution and in Micellar State on Gold Surface, Y Kurapati and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5933-5939 (2018). (DOI: 10.1021/acs.jpcb.8b02358) abstract

Beating of grafted chains induced by active Brownian particles, QS Yang and QW Fan and ZL Shen and YQ Xia and WD Tian and K Chen, JOURNAL OF CHEMICAL PHYSICS, 148, 214904 (2018). (DOI: 10.1063/1.5029967) abstract

Molecular dynamics simulation of the solid-liquid interface migration in terbium, MI Mendelev and F Zhang and H Song and Y Sun and CZ Wang and KM Ho, JOURNAL OF CHEMICAL PHYSICS, 148, 214705 (2018). (DOI: 10.1063/1.5026922) abstract

Atomic-level deformation of CuxZr100-x metallic glasses under shock loading, BJ Demaske and P Wen and SR Phillpot and DE Spearot, JOURNAL OF APPLIED PHYSICS, 123, 215101 (2018). (DOI: 10.1063/1.5025650) abstract

Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells, T Shimazaki and M Tashiro and T Nakajima, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 14846-14854 (2018). (DOI: 10.1039/c7cp08125a) abstract

Role of a polymeric component in the phase separation of ternary fluid mixtures: a dissipative particle dynamics study, A Singh and A Chakraborti and A Singh, SOFT MATTER, 14, 4317-4326 (2018). (DOI: 10.1039/c8sm00625c) abstract

An anionic shell shields a cationic core allowing for uptake and release of polyelectrolytes within core-shell responsive microgels, APH Gelissen and A Scotti and SK Turnhoff and C Janssen and A Radulescu and A Pich and AA Rudov and II Potemkin and W Richtering, SOFT MATTER, 14, 4287-4299 (2018). (DOI: 10.1039/c8sm00397a) abstract

Size-dependent penetrant diffusion in polymer glasses, D Meng and K Zhang and SK Kumar, SOFT MATTER, 14, 4226-4230 (2018). (DOI: 10.1039/c8sm00701b) abstract

Rational Design of Two-Dimensional Hydrocarbon Polymer as Ultrathin- Film Nanoporous Membranes for Water Desalination, Q Lyu and SQ Sun and CL Li and SQ Hu and LC Lin, ACS APPLIED MATERIALS & INTERFACES, 10, 18778-18786 (2018). (DOI: 10.1021/acsami.8b04630) abstract

Spiral waves in driven strongly coupled Yukawa systems, S Kumar and A Das, PHYSICAL REVIEW E, 97, 063202 (2018). (DOI: 10.1103/PhysRevE.97.063202) abstract

On the controllability of phase formation in rapid solidification of high entropy alloys, M Jafary-Zadeh and ZH Aitken and R Tavakoli and YW Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 748, 679-686 (2018). (DOI: 10.1016/j.jallcom.2018.03.165) abstract

Pillared graphene as excellent reinforcement for polymer-based nanocomposites, K Duan and YJ Li and L Li and YJ Hu and XL Wang, MATERIALS & DESIGN, 147, 11-18 (2018). (DOI: 10.1016/j.matdes.2018.03.033) abstract

Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation, J Sarkar, JOURNAL OF NANOPARTICLE RESEARCH, 20, 153 (2018). (DOI: 10.1007/s11051-018-4258-7) abstract

Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts, H Meyer and E Horwath and P Virnau, ACS MACRO LETTERS, 7, 757-761 (2018). (DOI: 10.1021/acsmacrolett.8b00210) abstract

Buckling of Multilayer Graphene Sheets Subjected to Axial Compression Based on a Continuum Mechanics Model, M Kim and S Im, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 85, 061002 (2018). (DOI: 10.1115/1.4039457) abstract

Effective stresses and estimations of the apparent Biot coefficient in stacked clay layers, T Honorio and L Brochard and M Vandamme, GEOTECHNIQUE LETTERS, 8, 97-101 (2018). (DOI: 10.1680/jgele.17.00170) abstract

Thermal Conductance along Hexagonal Boron Nitride and Graphene Grain Boundaries, T Rabczuk and MRA Kakavand and RP Uma and AHN Shirazi and M Makaremi, ENERGIES, 11, 1553 (2018). (DOI: 10.3390/en11061553) abstract

Experimental and DEM assessment of the stress-dependency of surface roughness effects on shear modulus, M Otsubo and C O'Sullivan, SOILS AND FOUNDATIONS, 58, 602-614 (2018). (DOI: 10.1016/j.sandf.2018.02.020) abstract

Molecular dynamics simulation of the thermal conductivity of graphitized graphene/polyimide films, JC Xu and SC Dai and HL Li and JH Yang, NEW CARBON MATERIALS, 33, 213-219 (2018). (DOI: 10.1016/S1872-5805(18)60336-1) abstract

Dissipative solitary wave at the interface of a binary complex plasma, W Sun and M Schwabe and HM Thomas and AM Lipaev and VI Molotkov and VE Fortov and Y Feng and YF Lin and J Zhang and Y Guo and CR Du, EPL, 122, 55001 (2018). (DOI: 10.1209/0295-5075/122/55001) abstract

Adsorption Behavior of Polymer Chain with Different Topology Structure at the Polymer-Nanoparticle Interface, QL Song and YY Ji and SB Li and XH Wang and LL He, POLYMERS, 10, 590 (2018). (DOI: 10.3390/polym10060590) abstract

Molecular dynamics simulation study of cold spray process, A Joshi and S James, JOURNAL OF MANUFACTURING PROCESSES, 33, 136-143 (2018). (DOI: 10.1016/j.jmapro.2018.05.005) abstract

Molecular mechanism of viscoelastic polymer enhanced oil recovery in nanopores, JC Fan and FC Wang and J Chen and YB Zhu and DT Lu and H Liu and HA Wu, ROYAL SOCIETY OPEN SCIENCE, 5, 180076 (2018). (DOI: 10.1098/rsos.180076) abstract

Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites, JL Suter and PV Coveney, ACS OMEGA, 3, 6439-6445 (2018). (DOI: 10.1021/acsomega.8b00542) abstract

Effective Antiscaling Performance of Reverse-Osmosis Membranes Made of Carbon Nanotubes and Polyamide Nanocomposites, Y Takizawa and S Inukai and T Araki and R Cruz-Silva and J Ortiz-Medina and A Morelos-Gomez and S Tejima and A Yamanaka and M Obata and A Nakaruk and K Takeuchi and T Hayashi and M Terrones and M Endo, ACS OMEGA, 3, 6047-6055 (2018). (DOI: 10.1021/acsomega.8b00601) abstract

Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications, C Gautam and D Chakravarty and A Gautam and CS Tiwary and CF Woellner and VK Mishra and N Ahmad and S Ozden and S Jose and S Biradar and R Vajtai and R Trivedi and DS Galvao and PM Ajayan, ACS OMEGA, 3, 6013-6021 (2018). (DOI: 10.1021/acsomega.8b00707) abstract

Wetting Properties of Defective Graphene Oxide: A Molecular Simulation Study, K Xu and JC Zhang and XL Hao and CB Zhang and N Wei and C Zhang, MOLECULES, 23, 1439 (2018). (DOI: 10.3390/molecules23061439) abstract

Molecular Dynamics simulations of the Strings and Binders Switch model of chromatin, C Annunziatella and AM Chiariello and A Esposito and S Bianco and L Fiorillo and M Nicodemi, METHODS, 142, 81-88 (2018). (DOI: 10.1016/j.ymeth.2018.02.024) abstract

Molecular Dynamics Study of an Amorphous Polyethylene/Silica Interface with Shear Tests, XY Zhuang and S Zhou, MATERIALS, 11, 929 (2018). (DOI: 10.3390/ma11060929) abstract

Self-folding mechanics of graphene tearing and peeling from a substrate, ZZ He and YB Zhu and HA Wu, FRONTIERS OF PHYSICS, 13, 138111 (2018). (DOI: 10.1007/s11467-018-0755-5) abstract

Molecular dynamics simulation of melting of silicene, TK Min and TL Yoon and TL Lim, MATERIALS RESEARCH EXPRESS, 5, 065054 (2018). (DOI: 10.1088/2053-1591/aacdb7) abstract

Interfacial thermal conductance of buckling carbon nanotubes, K Xu and JC Zhang and XL Hao and N Wei and XZ Cao and Y Kang and K Cai, AIP ADVANCES, 8, 065116 (2018). (DOI: 10.1063/1.5039499) abstract

Generic parameters of trajectory-extending kinetic Monte Carlo for calculating diffusion coefficients, WJ Tien and CC Chiu, AIP ADVANCES, 8, 065311 (2018). (DOI: 10.1063/1.5035553) abstract

Wetting of chemically heterogeneous striped surfaces: Molecular dynamics simulations, CT Nguyen and M Barisik and B Kim, AIP ADVANCES, 8, 065003 (2018). (DOI: 10.1063/1.5031133) abstract

The Role of Water in Mediating Interfacial Adhesion and Shear Strength in Graphene Oxide, RA Soler-Crespo and W Gao and L Mao and HT Nguyen and MR Roenbeck and JT Paci and JX Huang and ST Nguyen and HD Espinosa, ACS NANO, 12, 6089-6099 (2018). (DOI: 10.1021/acsnano.8b02373) abstract

Colloidal Stability of Apolar Nanoparticles: The Role of Particle Size and Ligand Shell Structure, T Kister and D Monego and P Mulvaney and A Widmer-Cooper and T Kraus, ACS NANO, 12, 5969-5977 (2018). (DOI: 10.1021/acsnano.8b02202) abstract

Structure and Dynamics of a Graphene Melt, WJ Xia and F Vargas-Lara and S Keten and JF Douglas, ACS NANO, 12, 5427-5435 (2018). (DOI: 10.1021/acsnano.8b00524) abstract

Ionic Liquid Selectively Facilitates CO2 Transport through Graphene Oxide Membrane, W Ying and JS Cai and K Zhou and DK Chen and YL Ying and Y Guo and XQ Kong and ZP Xu and XS Peng, ACS NANO, 12, 5385-5393 (2018). (DOI: 10.1021/acsnano.8b00367) abstract

Computational modeling highlights the role of the disordered Formin Homology 1 domain in profilin-actin transfer, BG Horan and GH Zerze and YC Kim and D Vavylonis and J Mittal, FEBS LETTERS, 592, 1804-1816 (2018). (DOI: 10.1002/1873-3468.13088) abstract

Molecular Dynamics Simulations of the Elastic Anisotropy of Pd at Extreme Conditions, XL Zhang and YX Han and H Jia and N Qu and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 69, 735-740 (2018). (DOI: 10.1088/0253-6102/69/6/735) abstract

Effect of nickel segregation on Cu Sigma 9 grain boundary undergone shear deformations, XY Liu and H Zhang and XL Cheng, CHINESE PHYSICS B, 27, 063103 (2018). (DOI: 10.1088/1674-1056/27/6/063103) abstract

Nanoparticle Organization Controls Their Potency as Universal Glues for Gels, N Molinari and S Angioletti-Uberti, NANO LETTERS, 18, 3530-3537 (2018). (DOI: 10.1021/acs.nanolett.8b00586) abstract

Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics, A Kirch and JM de Almeida and CR Miranda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3113-3120 (2018). (DOI: 10.1021/acs.jctc.8b00073) abstract

A Diffusivity Study of (ScO3)(0.1)(CeO2)(0.01)(ZrO2)(0.89) between 1100 and 1500 K at Zero Pressure with Molecular Dynamics, GV Huerta and L Reus and S Kabelac, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 63, 1955-1960 (2018). (DOI: 10.1021/acs.jced.7b01094) abstract

Molecular dynamics simulations and PRISM theory study of solutions of nanoparticles and triblock copolymers with solvophobic end blocks, DJ Beltran-Villegas and I Lyubimov and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 3, 453-472 (2018). (DOI: 10.1039/c7me00128b) abstract

Shock response of nanoporous magnesium by molecular dynamics simulations, GM Li and YB Wang and MZ Xiang and Y Liao and K Wang and J Chen, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 141, 143-156 (2018). (DOI: 10.1016/j.ijmecsci.2018.04.008) abstract

Molecular dynamics simulation on stability and diffusivity of hydrogen around a < 111 > symmetric tilt grain boundary in bcc-Fe, S Yang and SH Yun and T Oda, FUSION ENGINEERING AND DESIGN, 131, 105-110 (2018). (DOI: 10.1016/j.fusengdes.2018.04.092) abstract

Molecular dynamics simulations of the thermal conductivity of cross- linked functionalized single- and double-walled carbon nanotubes with polyethylene chains, SH Boroushak and R Ansari and S Ajori, DIAMOND AND RELATED MATERIALS, 86, 173-178 (2018). (DOI: 10.1016/j.diamond.2018.04.023) abstract

Solid H-2 in the interstellar medium, A Fuglistaler and D Pfenniger, ASTRONOMY & ASTROPHYSICS, 613, A64 (2018). (DOI: 10.1051/0004-6361/201731739) abstract

Molecular dynamical simulations of melting Al nanoparticles using a reaxff reactive force field, JP Liu and MJ Wang and PG Liu, MATERIALS RESEARCH EXPRESS, 5, 065011 (2018). (DOI: 10.1088/2053-1591/aac653) abstract

Continuous-time random-walk approach to supercooled liquids: Self-part of the van Hove function and related quantities, J Helfferich and J Brisch and H Meyer and O Benzerara and F Ziebert and J Farago and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 41, 71 (2018). (DOI: 10.1140/epje/i2018-11680-1) abstract

Theoretical Prediction of Thermal Polarization, P Wirnsberger and C Dellago and D Frenkel and A Reinhardt, PHYSICAL REVIEW LETTERS, 120, 226001 (2018). (DOI: 10.1103/PhysRevLett.120.226001) abstract

Simulating the effect of the quadrupole moment on the adsorption of nitrogen in siliceous zeolites, C Hackett and KD Hammond, MICROPOROUS AND MESOPOROUS MATERIALS, 263, 231-235 (2018). (DOI: 10.1016/j.micromeso.2017.12.018) abstract

On the effect of the carbonaceous substrate in the nucleation of Sn nanoparticles for Li-ion anodes: experiments and first principles calculations, S Smrekar and MEZ Michoff and JE Thomas and CA Calderon and LM Farigliano and A Visintin and EPM Leiva and DE Barraco, JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 22, 1721-1733 (2018). (DOI: 10.1007/s10008-017-3859-x) abstract

Effect of Superheated Temperature and Cooling Rate on the Solidification of Undercooled Ti Melt, DD Fan and JF Xu and YN Zhong and ZY Jian, ACTA METALLURGICA SINICA, 54, 844-850 (2018). (DOI: 10.11900/0412.1961.2017.00402) abstract

Multi-scale Modeling Approach to Predict the Nonlinear Behavior of CNT- reinforced Concrete Columns Subjected to Service Loading, M Eftekhari and A Karrech and M Elchalakani and H Basarir, STRUCTURES, 14, 301-312 (2018). (DOI: 10.1016/j.istruc.2018.03.015) abstract

A thread-level parallelization of pairwise additive potential and force calculations suitable for current many-core architectures, Y Andoh and S Suzuki and S Ohshima and T Sakashita and M Ogino and T Katagiri and N Yoshii and S Okazaki, JOURNAL OF SUPERCOMPUTING, 74, 2449-2469 (2018). (DOI: 10.1007/s11227-018-2272-2) abstract

Molecular dynamics analysis of stabilities of the telomeric Watson- Crick duplex and the associated i-motif as a function of pH and temperature, T Panczyk and P Wolski, BIOPHYSICAL CHEMISTRY, 237, 22-30 (2018). (DOI: 10.1016/j.bpc.2018.03.006) abstract

Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN, FF Krause and D Bredemeier and M Schowalter and T Mehrtens and T Grieb and A Rosenauer, ULTRAMICROSCOPY, 189, 124-135 (2018). (DOI: 10.1016/j.ultramic.2018.03.025) abstract

Grain boundary complexions and the strength of nanocrystalline metals: Dislocation emission and propagation, V Turlo and TJ Rupert, ACTA MATERIALIA, 151, 100-111 (2018). (DOI: 10.1016/j.actamat.2018.03.055) abstract

The effects of temperature and strain rate in fcc and bcc metals during extreme deformation rates, M Yaghoobi and GZ Voyiadjis, ACTA MATERIALIA, 151, 1-10 (2018). (DOI: 10.1016/j.actamat.2018.03.029) abstract

Diffusive molecular dynamics simulations of lithiation of silicon nanopillars, JP Mendez and M Ponga and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 115, 123-141 (2018). (DOI: 10.1016/j.jmps.2018.03.008) abstract

Limit analysis and homogenization of nanoporous materials with a general isotropic plastic matrix, S Brach and K Anoukou and D Kondo and G Vairo, INTERNATIONAL JOURNAL OF PLASTICITY, 105, 24-61 (2018). (DOI: 10.1016/j.ijplas.2017.10.007) abstract

Molecular dynamics simulation of liquid structure for undercooled Zr-Nb alloys assisted with electrostatic levitation experiments, SJ Yang and L Hu and L Wang and B Wei, CHEMICAL PHYSICS LETTERS, 701, 109-114 (2018). (DOI: 10.1016/j.cplett.2018.04.050) abstract

Semi-flexible polymer engendered aggregation/dispersion of fullerene (C-60) nano-particles: An atomistic investigation, S Kumar and SK Pattanayek, CHEMICAL PHYSICS LETTERS, 701, 22-29 (2018). (DOI: 10.1016/j.cplett.2018.04.035) abstract

Loading direction-dependent shear behavior at different temperatures of single-layer chiral graphene sheets, Y Zhao and SH Dong and PS Yu and JH Zhao, ACTA MECHANICA SINICA, 34, 542-548 (2018). (DOI: 10.1007/s10409-017-0736-x) abstract

Macroscopic damping model for structural dynamics with random polycrystalline configurations, YT Yang and JZ Cui and YF Yu and MZ Xiang, ACTA MECHANICA SINICA, 34, 493-506 (2018). (DOI: 10.1007/s10409-017-0733-0) abstract

Transversely isotropic elastic properties of carbon nanotubes containing vacancy defects using MD, SI Kundalwal and V Choyal, ACTA MECHANICA, 229, 2571-2584 (2018). (DOI: 10.1007/s00707-018-2123-5) abstract

Brownian Dynamics Simulations of Rigid Polyelectrolyte Chains Grafting to Spherical Colloid, QH Hao and Z Zheng and G Xia and HG Tan, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 791-798 (2018). (DOI: 10.1007/s10118-018-2042-x) abstract

Atomic Scale Investigation of Structural Properties and Glass Forming Ability of Ti100-xAlx Metallic Glasses, M Tahiri and A Hasnaoui and K Sbiaai, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 49A, 2513-2522 (2018). (DOI: 10.1007/s11661-018-4541-3) abstract

Hardness of silicate glasses: Atomic-scale origin of the mixed modifier effect, YT Yu and MY Wang and NMA Krishnan and MM Smedskjaer and KD Vargheese and JC Mauro and M Balonis and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 489, 16-21 (2018). (DOI: 10.1016/j.jnoncrysol.2018.03.015) abstract

Diversity in thermal conductivity of aqueous Al2O3- and Ag-nanofluids measured by transient hot-wire and laser flash methods, Z Aparna and MM Michael and SK Pabi and S Ghosh, EXPERIMENTAL THERMAL AND FLUID SCIENCE, 94, 231-245 (2018). (DOI: 10.1016/j.expthermflusci.2018.02.005) abstract

Molecular dynamics simulation on the corrosion characteristics of iron in liquid lead, J Liu and CJ Zhao and WQ Lu, ANNALS OF NUCLEAR ENERGY, 116, 31-41 (2018). (DOI: 10.1016/j.anucene.2018.02.025) abstract

Molecular statics simulation of CdTe grain boundary structures and energetics using a bond-order potential, G Stechmann and S Zaefferer and D Raabe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045009 (2018). (DOI: 10.1088/1361-651X/aaba87) abstract

New interatomic potential for Mg-Al-Zn alloys with specific application to dilute Mg-based alloys, DE Dickel and MI Baskes and I Aslam and CD Barrett, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045010 (2018). (DOI: 10.1088/1361-651X/aabaad) abstract

Thermal switch using controlled capillary transition in heterogeneous nanostructures, T Avanessian and G Hwang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 121, 127-136 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2017.12.142) abstract

Transient and steady state heat transport in layered materials from molecular dynamics simulation, CH Liu and WY Chen and Y Tao and JK Yang and YF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 121, 72-78 (2018). (DOI: 10.1016/j.ijheatmasstransfer.2017.12.094) abstract

Molecular dynamics study on nano-particles reinforced oxide glass, S Urata and R Ando and M Ono and Y Hayashi, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 2266-2276 (2018). (DOI: 10.1111/jace.15378) abstract

A molecular dynamics study of the effects of hydrogen bonds on mechanical properties of Kevlar (R) crystal, SC Chowdhury and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 148, 286-300 (2018). (DOI: 10.1016/j.commatsci.2018.02.055) abstract

On the effect of relative stabilities of FCC-like and HCP-like atoms on structure of FCC silver nanoclusters, M Settem and M Islam and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 148, 266-271 (2018). (DOI: 10.1016/j.commatsci.2018.02.051) abstract

Evolution of helium bubbles below different tungsten surfaces under neutron irradiation and non-irradiation conditions, G Wei and F Ren and WJ Qin and WY Hu and HQ Deng and CZ Jiang, COMPUTATIONAL MATERIALS SCIENCE, 148, 242-248 (2018). (DOI: 10.1016/j.commatsci.2018.02.050) abstract

Size effect on the plastic deformation of pre-void Ni/Ni3Al interface under uniaxial tension: A molecular dynamics simulation, J Shang and F Yang and C Li and N Wei and X Tan, COMPUTATIONAL MATERIALS SCIENCE, 148, 200-206 (2018). (DOI: 10.1016/j.commatsci.2018.02.046) abstract

Modeling amorphous silicon nitride: A comparative study of empirical potentials, A Dasmahapatra and P Kroll, COMPUTATIONAL MATERIALS SCIENCE, 148, 165-175 (2018). (DOI: 10.1016/j.commatsci.2017.12.008) abstract

Atomistic simulation of shear-coupled motion of 110 symmetric tilt grain boundary in alpha-iron, J Yin and Y Wang and XH Yan and HY Hou and JT Wang, COMPUTATIONAL MATERIALS SCIENCE, 148, 141-148 (2018). (DOI: 10.1016/j.commatsci.2018.02.039) abstract

Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions, Y Hu and JD Schuler and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 148, 10-20 (2018). (DOI: 10.1016/j.commatsci.2018.02.020) abstract

The generation of piezoelectricity and flexoelectricity in graphene by breaking the materials symmetries, B Javvaji and B He and XY Zhuang, NANOTECHNOLOGY, 29, 225702 (2018). (DOI: 10.1088/1361-6528/aab5ad) abstract

Peierls-Nabarro stresses of dislocations in monoclinic cyclotetramethylene tetranitramine (beta-HMX), A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 045005 (2018). (DOI: 10.1088/1361-651X/aab45a) abstract

Mechanical and thermal properties of graphene random nanofoams via Molecular Dynamics simulations, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, CARBON, 132, 766-775 (2018). (DOI: 10.1016/j.carbon.2018.02.081) abstract

Evaluation of wetting transparency and surface energy of pristine and aged graphene through nanoscale friction, P Gong and ZJ Ye and L Yuan and P Egberts, CARBON, 132, 749-759 (2018). (DOI: 10.1016/j.carbon.2018.02.093) abstract

Energy dissipative mechanism of graphene foam materials, C Wang and DX Pan and SH Chen, CARBON, 132, 641-650 (2018). (DOI: 10.1016/j.carbon.2018.02.085) abstract

Anisotropy effects in diamond under nanoindentation, C Huang and XH Peng and B Yang and HG Xiang and S Sun and X Chen and QB Li and DQ Yin and T Fu, CARBON, 132, 606-615 (2018). (DOI: 10.1016/j.carbon.2018.02.066) abstract

Thermal rectification via asymmetric structural defects in graphene, AY Nobakht and YA Gandomi and JQ Wang and MH Bowman and DC Marable and BE Garrison and D Kim and S Shin, CARBON, 132, 565-572 (2018). (DOI: 10.1016/j.carbon.2018.02.087) abstract

Deformation and spallation of shock-loaded graphene: Effects of orientation and grain boundary, WR Jian and XJ Long and MX Tang and Y Cai and XH Yao and SN Luo, CARBON, 132, 520-528 (2018). (DOI: 10.1016/j.carbon.2018.02.070) abstract

Molecular investigation of gas adsorption, separation, and transport on carbon nanoscrolls: A combined grand canonical Monte Carlo and molecular dynamics study, HY Sha and SL Zhang and R Faller, CARBON, 132, 401-410 (2018). (DOI: 10.1016/j.carbon.2018.02.078) abstract

Strength and buckling behavior of defective phosphorene nanotubes under axial compression, P Liu and QX Pei and W Huang and YW Zhang, JOURNAL OF MATERIALS SCIENCE, 53, 8355-8363 (2018). (DOI: 10.1007/s10853-018-2152-4) abstract

Structure and chemistry of liquid Al-Cu alloys: molecular dynamics study versus thermodynamics-based modelling, ME Trybula and PW Szafranski and PA Korzhavyi, JOURNAL OF MATERIALS SCIENCE, 53, 8285-8301 (2018). (DOI: 10.1007/s10853-018-2116-8) abstract

Solute hydrogen effects on plastic deformation mechanisms of alpha-Fe with twist grain boundary, YX Zhu and ZH Li and MS Huang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 43, 10481-10495 (2018). (DOI: 10.1016/j.ijhydene.2018.04.133) abstract

A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs, JS Guo and KD Hammond, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11345-11354 (2018). (DOI: 10.1021/acs.jpcc.7b12530) abstract

Molecular Simulation of Quaternary Ammonium Solutions at Low Hydration Levels, S Pusara and S Srebnik and DR Dekel, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11204-11213 (2018). (DOI: 10.1021/acs.jpcc.8b00752) abstract

Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy, T Sanyal and MS Shell, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5678-5693 (2018). (DOI: 10.1021/acs.jpcb.7b12446) abstract

Inverse Design of Self-Assembling Frank-Kasper Phases and Insights Into Emergent Quasicrystals, BA Lindquist and RB Jadrich and WD Pineros and TM Truskett, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5547-5556 (2018). (DOI: 10.1021/acs.jpcb.7b11841) abstract

Online Optimization of Total Acceptance in Hamiltonian Replica Exchange Simulations, JL MacCallum and MI Muniyat and K Gaalswyk, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5448-5457 (2018). (DOI: 10.1021/acs.jpcb.7b11778) abstract

Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers, AC Carr and VA Piunova and H Maarof and JE Rice and WC Swope, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 5356-5367 (2018). (DOI: 10.1021/acs.jpcb.7b10539) abstract

Phonon transmission at crystalline-amorphous interfaces studied using mode-resolved atomistic Green's functionsl, LN Yang and B Latour and AJ Minnich, PHYSICAL REVIEW B, 97, 205306 (2018). (DOI: 10.1103/PhysRevB.97.205306) abstract

Influence of surface morphology on adsorption of potassium stearate molecules on diamond-like carbon substrate: A molecular dynamics study, SS Guo and YZ Cao and T Sun and JJ Zhang and L Gu and CW Zhang and ZQ Xu, APPLIED SURFACE SCIENCE, 441, 708-717 (2018). (DOI: 10.1016/j.apsusc.2018.02.039) abstract

Tuning the Ionomer Distribution in the Fuel Cell Catalyst Layer with Scaling the Ionomer Aggregate Size in Dispersion, G Doo and JH Lee and S Yuk and S Choi and DH Lee and DW Lee and HG Kim and SH Kwon and SG Lee and HT Kim, ACS APPLIED MATERIALS & INTERFACES, 10, 17835-17841 (2018). (DOI: 10.1021/acsami.8b01751) abstract

Thermodynamics, kinetics, and mechanics of cesium sorption in cement paste: A multiscale assessment, J Arayro and A Dufresne and TT Zhou and K Ioannidou and JF Ulm and R Pellenq and LK Beland, PHYSICAL REVIEW MATERIALS, 2, 053608 (2018). (DOI: 10.1103/PhysRevMaterials.2.053608) abstract

Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear, A Khajeh and X He and J Yeon and SH Kim and S Martini, LANGMUIR, 34, 5971-5977 (2018). (DOI: 10.1021/acs.langmuir.8b00315) abstract

Engineering Bulk, Layered, Multicomponent Nanostructures with High Energy Density, GW Huang and XH Li and L Lou and YX Hua and GJ Zhu and M Li and HT Zhang and JW Xiao and B Wen and M Yue and XY Zhang, SMALL, 14, 1800619 (2018). (DOI: 10.1002/smll.201800619) abstract

Amending the Structure of Renewable Carbon from Biorefinery Waste- Streams for Energy Storage Applications, HC Ho and M Goswami and JH Chen and JK Keum and AK Naskar, SCIENTIFIC REPORTS, 8, 8355 (2018). (DOI: 10.1038/s41598-018-25880-0) abstract

Indentation response of nanoporous gold from atomistic simulations, D Farkas and J Stuckner and R Umbel and B Kuhr and MJ Demkowicz, JOURNAL OF MATERIALS RESEARCH, 33, 1382-1390 (2018). (DOI: 10.1557/jmr.2018.72) abstract

Oil-water interfaces with surfactants: A systematic approach to determine coarse-grained model parameters, TV Vu and DV Papavassiliou, JOURNAL OF CHEMICAL PHYSICS, 148, 204704 (2018). (DOI: 10.1063/1.5022798) abstract

Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid, KGSH Gunawardana and XY Song, JOURNAL OF CHEMICAL PHYSICS, 148, 204506 (2018). (DOI: 10.1063/1.5021944) abstract

Communication: Potentials of mean force study of ionic liquid ion pair aggregation in polar covalent molecule solvents, SRP Bandlamudi and KM Benjamin, JOURNAL OF CHEMICAL PHYSICS, 148, 201101 (2018). (DOI: 10.1063/1.5028144) abstract

Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): An evaluation of existing force fields, ND Afify and MB Sweatman, JOURNAL OF CHEMICAL PHYSICS, 148, 204513 (2018). (DOI: 10.1063/1.5022585) abstract

Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles, CF Li and Z Mei and FQ Zhao and SY Xu and XH Ju, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 14192-14199 (2018). (DOI: 10.1039/c8cp01621f) abstract

Anomalous diffusion of water molecules at grain boundaries in ice I-h, PAFP Moreira and RGD Veiga and ID Ribeiro and R Freitas and J Helfferich and M de Koning, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13944-13951 (2018). (DOI: 10.1039/c8cp00933c) abstract

Effects of CNT size on the desalination performance of an outer-wall CNT slit membrane, EYM Ang and TY Ng and JJ Yeo and RM Lin and ZS Liu and KR Geethalakshmi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13896-13902 (2018). (DOI: 10.1039/c8cp01191e) abstract

The surface nucleation of tension twin via pure-shuffle mechanism: The energy landscape sampling and dynamic simulations, XZ Tang and Q Zu and YF Guo, JOURNAL OF APPLIED PHYSICS, 123, 205112 (2018). (DOI: 10.1063/1.5022880) abstract

A tungsten-rhenium interatomic potential for point defect studies, W Setyawan and N Gao and RJ Kurtz, JOURNAL OF APPLIED PHYSICS, 123, 205102 (2018). (DOI: 10.1063/1.5030113) abstract

Thermal conductivity of silicon using reverse non-equilibrium molecular dynamics, MS El-Genk and K Talaat and BJ Cowen, JOURNAL OF APPLIED PHYSICS, 123, 205104 (2018). (DOI: 10.1063/1.5030871) abstract

Glassy worm-like micelles in solvent and shear mediated shape transitions, K Chakraborty and K Vijayan and AEX Brown and DE Discher and SM Loverde, SOFT MATTER, 14, 4194-4203 (2018). (DOI: 10.1039/c8sm00080h) abstract

Molecular dynamics simulation of charged colloids confined between hard walls: pre-melting and pre-freezing across the BCC-fluid coexistence, M Eshraghi and J Horbach, SOFT MATTER, 14, 4141-4149 (2018). (DOI: 10.1039/c8sm00398j) abstract

A case study of thin film stress evolution at a dissimilar material interface via molecular dynamics simulations: Gold film growth on a nickel substrate, M Al and EB Webb, NANOMATERIALS AND NANOTECHNOLOGY, 8, 1847980418778427 (2018). (DOI: 10.1177/1847980418778427) abstract

Formation of polymer-based nanoparticles and nanocomposites by plasma- assisted deposition methods, JW Abraham and A Hinz and T Strunskus and F Faupel and M Bonitz, EUROPEAN PHYSICAL JOURNAL D, 72, 92 (2018). (DOI: 10.1140/epjd/e2017-80426-9) abstract

Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite, MP Kroonblaw and N Goldman, PHYSICAL REVIEW B, 97, 184106 (2018). (DOI: 10.1103/PhysRevB.97.184106) abstract

Thermophoretically driven water droplets on graphene and boron nitride surfaces, R Rajegowda and SK Kannam and R Hartkamp and SP Sathian, NANOTECHNOLOGY, 29, 215401 (2018). (DOI: 10.1088/1361-6528/aab3a3) abstract

Early Events of the Carburization of Fe Nanoparticles in Ethylene Pyrolysis: Reactive Force Field Molecular Dynamics Simulations, XY Wang and XG Xue and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10835-10845 (2018). (DOI: 10.1021/acs.jpcc.8b01481) abstract

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study, S Bertolini and PB Balbuena, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10783-10791 (2018). (DOI: 10.1021/acs.jpcc.8b03046) abstract

Localization of vibrational modes leads to reduced thermal conductivity of amorphous heterostructures, A Giri and BF Donovan and PE Hopkins, PHYSICAL REVIEW MATERIALS, 2, 056002 (2018). (DOI: 10.1103/PhysRevMaterials.2.056002) abstract

Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys, NL Li and WP Wu and K Nie, PHYSICS LETTERS A, 382, 1361-1367 (2018). (DOI: 10.1016/j.physleta.2018.03.031) abstract

Graphitization of Glassy Carbon after Compression at Room Temperature, TB Shiell and DG McCulloch and DR McKenzie and MR Field and B Haberl and R Boehler and BA Cook and C de Tomas and I Suarez-Martinez and NA Marks and JE Bradby, PHYSICAL REVIEW LETTERS, 120, 215701 (2018). (DOI: 10.1103/PhysRevLett.120.215701) abstract

Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations, M Heidari and R Cortes- Huerto and K Kremer and R Potestio, EUROPEAN PHYSICAL JOURNAL E, 41, 64 (2018). (DOI: 10.1140/epje/i2018-11675-x) abstract

Reduced thermal conductivity of nanotwinned random layer structures: a promising nanostructuring towards efficient Si and Si/Ge thermoelectric materials, N Samaraweera and KL Chan and K Mithraratne, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 204006 (2018). (DOI: 10.1088/1361-6463/aaba9d) abstract

Pressure gradients fail to predict diffusio-osmosis, YW Liu and R Ganti and D Frenkel, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 205002 (2018). (DOI: 10.1088/1361-648X/aabd58) abstract

Determination of Local Structure of C-13 Selectively Labeled 47-mer Peptides as a Model for Gly-Rich Region of Nephila clavipes Dragline Silk Using a Combination of C-13 Solid-State NMR and MD Simulation, T Asakura and A Nishimura and Y Tasei, MACROMOLECULES, 51, 3608-3619 (2018). (DOI: 10.1021/acsmacromol.8b00536) abstract

Enhanced Ion Adsorption on Mineral Nanoparticles, TA Ho and JA Greathous and AS Lee and LJ Criscenti, LANGMUIR, 34, 5926-5934 (2018). (DOI: 10.1021/acs.langmuir.8b00680) abstract

Particulate Coatings via Evaporation-Induced Self-Assembly of Polydisperse Colloidal Lignin on Solid Interfaces, O Cusola and S Kivisto and S Vierros and P Batys and M Ago and BL Tardy and LG Greca and MB Roncero and M Sammalkorpi and OJ Rojas, LANGMUIR, 34, 5759-5771 (2018). (DOI: 10.1021/acs.langmuir.8b00650) abstract

Molecular dynamics simulations of liquid silica crystallization, HY Niu and PM Piaggi and M Invernizzi and M Parrinello, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 5348-5352 (2018). (DOI: 10.1073/pnas.1803919115) abstract

Atomistic simulations of ion migration in sodium bismuth titanate (NBT) materials: towards superior oxide-ion conductors, HW Zhang and AHH Ramadan and RA De Souza, JOURNAL OF MATERIALS CHEMISTRY A, 6, 9116-9123 (2018). (DOI: 10.1039/c8ta02545b) abstract

New optimization scheme to obtain interaction potentials for oxide glasses, S Sundararaman and LP Huang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 148, 194504 (2018). (DOI: 10.1063/1.5023707) abstract

NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels, CJ Smith and S Gehrke and O Holloczki and DV Wagle and MP Heitz and GA Baker, JOURNAL OF CHEMICAL PHYSICS, 148, 193845 (2018). (DOI: 10.1063/1.5016337) abstract

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies, E Perlt and P Ray and A Hansen and F Malberg and S Grimme and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 148, 193835 (2018). (DOI: 10.1063/1.5013122) abstract

Nanoprobe diffusion in entangled polymer solutions: Linear vs. unconcatenated ring chains, N Nahali and A Rosa, JOURNAL OF CHEMICAL PHYSICS, 148, 194902 (2018). (DOI: 10.1063/1.5022446) abstract

Linear response approach to active Brownian particles in time-varying activity fields, H Merlitz and HD Vuijk and J Brader and A Sharma and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 148, 194116 (2018). (DOI: 10.1063/1.5025760) abstract

The 1-ethyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)-imide ionic liquid nanodroplets on solid surfaces and in electric field: A molecular dynamics simulation study, DP Dong and JP Vatamanu and XY Wei and D Bedrov, JOURNAL OF CHEMICAL PHYSICS, 148, 193833 (2018). (DOI: 10.1063/1.5016309) abstract

Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate, M Brehm and D Sebastiani, JOURNAL OF CHEMICAL PHYSICS, 148, 193802 (2018). (DOI: 10.1063/1.5010342) abstract

Ionic liquids at the surface of graphite: Wettability and structure, E Bordes and L Douce and EL Quitevis and AAH Padua and MC Gomes, JOURNAL OF CHEMICAL PHYSICS, 148, 193840 (2018). (DOI: 10.1063/1.5010604) abstract

Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals, P Rajak and A Mishra and CY Sheng and S Tiwari and RK Kalia and A Nakano and P Vashishta, APPLIED PHYSICS LETTERS, 112, 211604 (2018). (DOI: 10.1063/1.5025936) abstract

Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium, FJ Dominguez-Gutierrez and PS Krstic and JP Allain and F Bedoya and MM Islam and R Lotfi and ACT van Duin, JOURNAL OF APPLIED PHYSICS, 123, 195901 (2018). (DOI: 10.1063/1.5026415) abstract

Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification, TD Swinburne and D Perez, PHYSICAL REVIEW MATERIALS, 2, 053802 (2018). (DOI: 10.1103/PhysRevMaterials.2.053802) abstract

Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia, SL Zhang and HY Sha and RHR Castro and R Faller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13215-13223 (2018). (DOI: 10.1039/c8cp02010h) abstract

Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations, S Zink and FA Moura and PAD Autreto and DS Galvao and B Mizaikoff, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 13145-13152 (2018). (DOI: 10.1039/c7cp08284c) abstract

Mechanically Strong Polymer Sheets from Aligned Ultrahigh Molecular- Weight Polyethylene Nanocomposites, ZL Zhang and S Mogurampelly and S Percec and Y Hu and G Fiorin and ML Klein and SQ Ren, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2652-2658 (2018). (DOI: 10.1021/acs.jpclett.8b00790) abstract

Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach, IS Huang and MK Tsai, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 4654-4662 (2018). (DOI: 10.1021/acs.jpca.7b12726) abstract

HMGB2 Loss upon Senescence Entry Disrupts Genomic Organization and Induces CTCF Clustering across Cell Types, A Zirkel and M Nikolic and K Sofiadis and JP Mallm and CA Brackley and H Gothe and O Drechsel and C Becker and J Altmuller and N Josipovic and T Georgomanolis and L Brant and J Franzen and M Koker and EG Gusmao and IG Costa and RT Ullrich and W Wagner and V Roukos and P Nurnberg and D Marenduzzo and K Rippe and A Papantonis, MOLECULAR CELL, 70, 730-+ (2018). (DOI: 10.1016/j.molcel.2018.03.030) abstract

Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations, D Coslovich and M Ozawa and W Kob, EUROPEAN PHYSICAL JOURNAL E, 41, 62 (2018). (DOI: 10.1140/epje/i2018-11671-2) abstract

Shock engineering the additive manufactured graphene-metal nanocomposite with high density nanotwins and dislocations for ultra- stable mechanical properties, D Lin and M Motlag and M Saei and SY Jin and RM Rahimi and D Bahr and GJ Cheng, ACTA MATERIALIA, 150, 360-372 (2018). (DOI: 10.1016/j.actamat.2018.03.013) abstract

Atomistically-informed thermal glide model for edge dislocations in uranium dioxide, A Soulie and JP Crocombette and A Kraych and F Garrido and G Sattonnay and E Clouet, ACTA MATERIALIA, 150, 248-261 (2018). (DOI: 10.1016/j.actamat.2018.03.024) abstract

Atomic-scale simulation of structure and mechanical properties of Cu1-xAgx vertical bar Ni multilayer systems, A Gola and P Gumbsch and L Pastewka, ACTA MATERIALIA, 150, 236-247 (2018). (DOI: 10.1016/j.actamat.2018.02.046) abstract

Structure and Dynamics of Stimuli-Responsive Nanoparticle Monolayers at Fluid Interfaces, SY Qin and J Kang and X Yong, LANGMUIR, 34, 5581-5591 (2018). (DOI: 10.1021/acs.langmuir.8b00809) abstract

Crystal structure prediction supported by incomplete experimental data, N Tsujimoto and D Adachi and R Akashi and S Todo and S Tsuneyuki, PHYSICAL REVIEW MATERIALS, 2, 053801 (2018). (DOI: 10.1103/PhysRevMaterials.2.053801) abstract

Atomistic modelling of crack-inclusion interaction in graphene, MAN Dewapriya and SA Meguid and RKND Rajapakse, ENGINEERING FRACTURE MECHANICS, 195, 92-103 (2018). (DOI: 10.1016/j.engfracmech.2018.04.003) abstract

Differential retention and release of CO2 and CH4 in kerogen nanopores: Implications for gas extraction and carbon sequestration, TA Ho and YF Wang and YL Xiong and LJ Criscenti, FUEL, 220, 1-7 (2018). (DOI: 10.1016/j.fuel.2018.01.106) abstract

Development and application of a ternary Ti-Al-N interatomic potential for Ti2AlN/TiAl composite, P Liu and XL Han and DL Sun and Q Wang, JOURNAL OF ALLOYS AND COMPOUNDS, 745, 63-74 (2018). (DOI: 10.1016/j.jallcom.2018.02.168) abstract

Shearing single crystal magnesium in the close-packed basal plane at different temperatures, M Han and LL Li and GM Zhao, PHYSICA B-CONDENSED MATTER, 537, 162-166 (2018). (DOI: 10.1016/j.physb.2018.02.027) abstract

Molecular dynamics study of lubricant depletion by pulsed laser heating, YW Seo and A Rosenkranz and FE Talke, APPLIED SURFACE SCIENCE, 440, 73-83 (2018). (DOI: 10.1016/j.apsusc.2017.12.262) abstract

Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between the (0001) Si-face and (000(1)over-bar) C-face by using a new Si-O-C interatomic potential, S Takamoto and T Yamasaki and T Ohno and C Kaneta and A Hatano and S Izumi, JOURNAL OF APPLIED PHYSICS, 123, 185303 (2018). (DOI: 10.1063/1.5028273) abstract

Morphology controlled graphene-alloy nanoparticle hybrids with tunable carbon monoxide conversion to carbon dioxide, MM Devi and N Dolai and S Sreehala and YM Jaques and RSK Mishra and DS Galvao and CS Tiwary and S Sharma and K Biswas, NANOSCALE, 10, 8840-8850 (2018). (DOI: 10.1039/c7nr09688g) abstract

Chemo-mechanical coupling in kerogen gas adsorption/desorption, TA Ho and YF Wang and LJ Criscenti, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12390-12395 (2018). (DOI: 10.1039/c8cp01068d) abstract

Molecular dynamics simulations of classical sound absorption in a monatomic gas, M Ayub and AC Zander and DM Huang and BS Cazzolato and CQ Howard, JOURNAL OF SOUND AND VIBRATION, 421, 319-333 (2018). (DOI: 10.1016/j.jsv.2018.02.003) abstract

Nature of microscopic heat carriers in nanoporous silicon, A Antidormi and X Cartoixa and L Colombo, PHYSICAL REVIEW MATERIALS, 2, 056001 (2018). (DOI: 10.1103/PhysRevMaterials.2.056001) abstract

Mechanical properties of hollow and water-filled graphyne nanotube and carbon nanotube hybrid structure, GP Lei and YY Zhang and HT Liu and FH Song, NANOTECHNOLOGY, 29, 195702 (2018). (DOI: 10.1088/1361-6528/aab075) abstract

Reactive molecular dynamics simulations of the mechanical properties of various phosphorene allotropes, MQ Le, NANOTECHNOLOGY, 29, 195701 (2018). (DOI: 10.1088/1361-6528/aaaacf) abstract

Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials, TS Mahadevan and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9875-9885 (2018). (DOI: 10.1021/acs.jpcc.7b12653) abstract

Grand Canonical Investigation of the Quasi Liquid Layer of Ice: Is It Liquid?, I Pickering and M Paleico and YAP Sirkin and DA Scherlis and MH Factorovich, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4880-4890 (2018). (DOI: 10.1021/acs.jpcb.8b00784) abstract

Thermophoretic torque in colloidal particles with mass asymmetry, J Olarte-Plata and JM Rubi and F Bresme, PHYSICAL REVIEW E, 97, 052607 (2018). (DOI: 10.1103/PhysRevE.97.052607) abstract

Two orders of magnitude reduction in silicon membrane thermal conductivity by resonance hybridizations, H Honarvar and MI Hussein, PHYSICAL REVIEW B, 97, 195413 (2018). (DOI: 10.1103/PhysRevB.97.195413) abstract

Tuning the Slide-Roll Motion Mode of Carbon Nanotubes via Hydroxyl Groups, R Li and SW Wang and Q Peng, NANOSCALE RESEARCH LETTERS, 13, 138 (2018). (DOI: 10.1186/s11671-018-2554-x) abstract

Characterizing the structure and properties of dry and wet polyethylene glycol using multi-scale simulationst, G Kacar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12303-12311 (2018). (DOI: 10.1039/c8cp01802b) abstract

A novel nonlinear nano-scale wear law for metallic brake pads, SP Patil and SH Chilakamarri and B Markert, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12027-12036 (2018). (DOI: 10.1039/c8cp01061g) abstract

Electro-wetting of a nanoscale water droplet on a polar solid surface in electric field, FH Song and L Ma and J Fan and QC Chen and GP Lei and BQ Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11987-11993 (2018). (DOI: 10.1039/c8cp00956b) abstract

Grain boundary phases in bcc metals, T Frolov and W Setyawan and RJ Kurtz and J Marian and AR Oganov and RE Rudd and Q Zhu, NANOSCALE, 10, 8253-8268 (2018). (DOI: 10.1039/c8nr00564h) abstract

Compressive properties of hollow BN nanoparticles: theoretical modeling and testing using a high-resolution transmission electron microscope, KL Firestein and DG Kvashnin and AM Kovalskii and ZI Popov and PB Sorokin and DV Golberg and DV Shtansky, NANOSCALE, 10, 8099-8105 (2018). (DOI: 10.1039/c8nr00857d) abstract

Hollow microgels squeezed in overcrowded environments, A Scotti and M Brugnoni and AA Rudov and JE Houston and II Potemkin and W Richtering, JOURNAL OF CHEMICAL PHYSICS, 148, 174903 (2018). (DOI: 10.1063/1.5026100) abstract

Atomistic simulations to characterize the influence of applied strain and PKA energy on radiation damage evolution in pure aluminum, QUA Sahi and YS Kim, EUROPEAN PHYSICAL JOURNAL B, 91, 80 (2018). (DOI: 10.1140/epjb/e2018-90061-5) abstract

Altering thermal transport by strained-layer epitaxy, T Majdi and S Pal and A Hafreager and S Murad and RP Sahu and IK Puri, APPLIED PHYSICS LETTERS, 112, 194101 (2018). (DOI: 10.1063/1.5022097) abstract

Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation, F Rahmani and J Jeon and S Jiang and S Nouranian, JOURNAL OF NANOPARTICLE RESEARCH, 20, 133 (2018). (DOI: 10.1007/s11051-018-4237-z) abstract

Modeling the free-radical polymerization of hexanediol diacrylate (HDDA): a molecular dynamics and graph theory approach, A Torres-Knoop and I Kryven and V Schamboeck and PD Iedema, SOFT MATTER, 14, 3404-3414 (2018). (DOI: 10.1039/c8sm00451j) abstract

Gravitational collapse of colloidal gels: non-equilibrium phase separation driven by osmotic pressure, P Padmanabhan and R Zia, SOFT MATTER, 14, 3265-3287 (2018). (DOI: 10.1039/c8sm00002f) abstract

Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations, J Andres and AF Gouveia and L Gracia and E Longo and G Faccin and EZ da Silva and DH Pereira and MA San-Miguel, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, e25551 (2018). (DOI: 10.1002/qua.25551) abstract

Study of medium range reordering by plastic deformation in Cu46Zr46Al8, JE Velasco and A Concustell and E Pineda and D Crespo, JOURNAL OF ALLOYS AND COMPOUNDS, 744, 34-40 (2018). (DOI: 10.1016/j.jallcom.2018.01.370) abstract

Development of non-bonded interaction parameters between graphene and water using particle swarm optimization, KK Bejagam and S Singh and SA Deshmukh, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 721-734 (2018). (DOI: 10.1002/jcc.25141) abstract

Verification of experimental dynamic strength methods with atomistic ramp-release simulations, AP Moore and JL Brown and H Lim and JMD Lane, PHYSICAL REVIEW MATERIALS, 2, 053601 (2018). (DOI: 10.1103/PhysRevMaterials.2.053601) abstract

Nucleation of ripplocations through atomistic modeling of surface nanoindentation in graphite, D Freiberg and MW Barsoum and GJ Tucker, PHYSICAL REVIEW MATERIALS, 2, 053602 (2018). (DOI: 10.1103/PhysRevMaterials.2.053602) abstract

Langevin Dynamics with Spatial Correlations as a Model for Electron- Phonon Coupling, A Tamm and M Caro and A Caro and G Samolyuk and M Klintenberg and AA Correa, PHYSICAL REVIEW LETTERS, 120, 185501 (2018). (DOI: 10.1103/PhysRevLett.120.185501) abstract

Boundaries Control Collective Dynamics of Inertial Self-Propelled Robots, A Deblais and T Barois and T Guerin and PH Delville and R Vaudaine and JS Lintuvuori and JF Boudet and JC Baret and H Kellay, PHYSICAL REVIEW LETTERS, 120, 188002 (2018). (DOI: 10.1103/PhysRevLett.120.188002) abstract

Asperity-Level Origins of Transition from Mild to Severe Wear, R Aghababaei and T Brink and JF Molinari, PHYSICAL REVIEW LETTERS, 120, 186105 (2018). (DOI: 10.1103/PhysRevLett.120.186105) abstract

Thermal transport characterization of stanene/silicene heterobilayer and stanene bilayer nanostructures, M Noshin and AI Khan and S Subrina, NANOTECHNOLOGY, 29, 185706 (2018). (DOI: 10.1088/1361-6528/aaaf17) abstract

A predictive model of interfacial interactions between functionalised carbon fibre surfaces cross-linked with epoxy resin, B Demir and KM Beggs and BL Fox and L Servinis and LC Henderson and TR Walsh, COMPOSITES SCIENCE AND TECHNOLOGY, 159, 127-134 (2018). (DOI: 10.1016/j.compscitech.2018.02.029) abstract

Hybrid 2D nanostructures for mechanical reinforcement and thermal conductivity enhancement in polymer composites, H Ribeiro and JPC Trigueiro and PS Owuor and LD Machado and CF Woellner and JJ Pedrotti and YM Jaques and S Kosolwattana and A Chipara and WM Silva and CJR Silva and DS Galvdo and N Chopra and IN Odeh and CS Tiwary and GG Silva and PM Ajayan, COMPOSITES SCIENCE AND TECHNOLOGY, 159, 103-110 (2018). (DOI: 10.1016/j.compscitech.2018.01.032) abstract

Molecular and Continuum Transport Perspectives on Electroosmotic Slip Flows, AT Celebi and A Beskok, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9699-9709 (2018). (DOI: 10.1021/acs.jpcc.8b02519) abstract

Ion Valence and Concentration Effects on the Interaction between Polystyrene Sulfonate-Modified Carbon Nanotubes in Water, P Rama and AR Bhattacharyya and R Bandyopadhyaya and AS Panwar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9619-9631 (2018). (DOI: 10.1021/acs.jpcc.7b10467) abstract

Molecular Dynamics Study of the Role of Water in the Carbon Dioxide Intercalation in Chloride Ions Bearing Hydrotalcite, ZN Khorshidi and M Khalkhali and H Zhang and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9507-9514 (2018). (DOI: 10.1021/acs.jpcc.8b01691) abstract

Surface Energy-Mediated Multistep Pathways for Heterogeneous Ice Nucleation, C Li and X Gao and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9474-9479 (2018). (DOI: 10.1021/acs.jpcc.8b01358) abstract

Why Is Gyroid More Difficult to Nucleate from Disordered Liquids than Lamellar and Hexagonal Mesophases?, A Kumar and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4758-4770 (2018). (DOI: 10.1021/acs.jpcb.8b02381) abstract

Nanoscale origins of creep in calcium silicate hydrates, A Morshedifard and S Masoumi and MJA Qomi, NATURE COMMUNICATIONS, 9, 1785 (2018). (DOI: 10.1038/s41467-018-04174-z) abstract

Dislocation nucleation from symmetric tilt grain boundaries in body- centered cubic vanadium, SZ Xu and YQ Su, PHYSICS LETTERS A, 382, 1185-1189 (2018). (DOI: 10.1016/j.physleta.2018.03.002) abstract

Enhanced Electrochemical and Thermal Transport Properties of Graphene/MoS2 Heterostructures for Energy Storage: Insights from Multiscale Modeling, F Gong and ZW Ding and Y Fang and CJ Tong and DW Xia and YY Lv and B Wang and DV Papavassiliou and JX Liao and MQ Wu, ACS APPLIED MATERIALS & INTERFACES, 10, 14614-14621 (2018). (DOI: 10.1021/acsami.7b19582) abstract

Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules, MF Matus and M Luduena and C Vilos and I Palomo and MM Mariscal, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 9, 1328-1338 (2018). (DOI: 10.3762/bjnano.9.126) abstract

Molecular Dynamics Study of the Formation of Solid Al-C Nanocomposites, AE Galashev and OR Rakhmanova and LA Elshina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 12, 403-411 (2018). (DOI: 10.1134/S1990793118030247) abstract

Controlling DNA translocation speed through graphene nanopores via plasmonic fields, B Fotouhi and V Ahmadi and M Abasifard, SCIENTIA IRANICA, 25, 1849-1856 (2018). (DOI: 10.24200/sci.2018.20419) abstract

Investigation into thermally activated migration of fullerene-based nanocars, A Nemati and A Meghdari and HN Pishkenari and S Sohrabpour, SCIENTIA IRANICA, 25, 1835-1848 (2018). (DOI: 10.24200/sci.2018.20321) abstract

Formation of Dislocations and Twins As a Result of Uniaxial Compression of Magnesium Single Crystals: Molecular Dynamics Simulation, AM Vlasova and AY Nikonov, CRYSTALLOGRAPHY REPORTS, 63, 331-338 (2018). (DOI: 10.1134/S1063774518030318) abstract

High intrinsic dissipation of graphyne nanotubes, K Duan and YJ Li and L Li and YJ Hu and XL Wang, EPL, 122, 46001 (2018). (DOI: 10.1209/0295-5075/122/46001) abstract

Statistical Properties of a Polymer Chain in the Environment with Low Concentration of Nanoparticles, DA Tsehay and MB Luo, ACTA PHYSICA POLONICA A, 133, 1274-1280 (2018). (DOI: 10.12693/APhysPolA.133.1274) abstract

Hydroxyl-functionalized amphiphilic triblock copolyesters made of tartaric and lactic acids: Synthesis and nanoparticle formation, E Zakharova and AM de Ilarduya and S Leon and S Munoz-Guerra, REACTIVE & FUNCTIONAL POLYMERS, 126, 52-62 (2018). (DOI: 10.1016/j.reactfunctpolym.2018.03.007) abstract

Transport Properties of Fe2SiO4 Melt at High Pressure From Classical Molecular Dynamics: Implications for the Lifetime of the Magma Ocean, YC Sun and HQ Zhou and K Yin and MQ Zhao and SJ Xu and XC Lu, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 123, 3667-3679 (2018). (DOI: 10.1029/2018JB015452) abstract

Strengthening versus Softening of Nanotwinned Copper Depending on Prestress and Twin Spacing, J Han and JP Sun and Y Han and H Zhu and L Fang, METALS, 8, 344 (2018). (DOI: 10.3390/met8050344) abstract

Training, memory and universal scaling in amorphous frictional granular matter, MM Bandi and HGE Hentschel and I Procaccia and S Roy and J Zylberg, EPL, 122, 38003 (2018). (DOI: 10.1209/0295-5075/122/38003) abstract

Coarse-Grained Simulations of Aqueous Thermoresponsive Polyethers, B Raubenolt and G Gyawali and WW Tang and KS Wong and SW Rick, POLYMERS, 10, 475 (2018). (DOI: 10.3390/polym10050475) abstract

Wetting Behaviors of a Nano-Droplet on a Rough Solid Substrate under Perpendicular Electric Field, FH Song and L Ma and J Fan and QC Chen and LH Zhang and BQ Li, NANOMATERIALS, 8, 340 (2018). (DOI: 10.3390/nano8050340) abstract

Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data, R Hande and V Ramothe and S Tesson and B Dazas and E Ferrage and B Lanson and M Salanne and B Rotenberg and V Marry, MINERALS, 8, 205 (2018). (DOI: 10.3390/min8050205) abstract

Atomic Scale Simulation on the Anti-Pressure and Friction Reduction Mechanisms of MoS2 Monolayer, Y Liu and YH Liu and TB Ma and JB Luo, MATERIALS, 11, 683 (2018). (DOI: 10.3390/ma11050683) abstract

Transitions and Geometric Evolution of Cu-309 Nanocluster during Slow Cooling Process, PF Ji and Y Zhao and ML Wan and JN He and ML Tian and YL Song and Y Li, CRYSTALS, 8, 231 (2018). (DOI: 10.3390/cryst8050231) abstract

Contact angle hysteresis and motion behaviors of a water nano-droplet on suspended graphene under temperature gradient, M Foroutan and SM Fatemi and F Esmaeilian and VF Naeini and M Baniassadi, PHYSICS OF FLUIDS, 30, 052101 (2018). (DOI: 10.1063/1.5021547) abstract

Introduction to the special issue on advanced molecular simulations: Methods and applications, S Sarupria, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 1802001 (2018). (DOI: 10.1142/S0219633618020017) abstract

Hybrid Monte Carlo with LAMMPS, JX Guo and A Haji-Akbari and JC Palmer, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 1840002 (2018). (DOI: 10.1142/S0219633618400023) abstract

Copper Template Design for the Synthesis of Bimetallic Copper-Rhodium Nanoshells through Galvanic Replacement, AS Preston and RA Hughes and TB Demille and S Neretina, PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 35, 1700420 (2018). (DOI: 10.1002/ppsc.201700420) abstract

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties, R Ketkaew and Y Tantirungrotechai, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700093 (2018). (DOI: 10.1002/mats.201700093) abstract

Molecular Dynamic Study of Boiling Heat Transfer Over Structured Surfaces, S Mukherjee and S Datta and AK Das, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 140, 054503 (2018). (DOI: 10.1115/1.4038480) abstract

Evaporation of a Liquid Droplet in the Presence of a Nanoparticle, VA Kumar and SP Sathian, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 140, 054501 (2018). (DOI: 10.1115/1.4038477) abstract

Deterministic Phonon Transport Predictions of Thermal Conductivity in Uranium Dioxide With Xenon Impurities, JR Harter and LD Oliveira and A Truszkowska and TS Palmer and PA Greaney, JOURNAL OF HEAT TRANSFER- TRANSACTIONS OF THE ASME, 140, 051301 (2018). (DOI: 10.1115/1.4038554) abstract

Superplastic Creep of Metal Nanowires from Rate-Dependent Plasticity Transition, WW Tao and PH Cao and HS Park, ACS NANO, 12, 4984-4992 (2018). (DOI: 10.1021/acsnano.8b02199) abstract

Size- and temperature-dependent Young's modulus and size-dependent thermal expansion coefficient of nanowires, HL Sun and LY Chen and S Sun and TY Zhang, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 61, 687-698 (2018). (DOI: 10.1007/s11431-018-9227-8) abstract

Comparison of Linear and Branched Molecular Structures of Two Fluorocarbon Organosilane Surfactants for the Alteration of Sandstone Wettability, I Moncayo-Riascos and BA Hoyos, ENERGY & FUELS, 32, 5701-5710 (2018). (DOI: 10.1021/acs.energyfuels.7b02870) abstract

Effect of kinetic energy and impact angle on carbon ejection from a free-standing graphene bombarded by kilo-electron-volt C-60, M Golunski and Z Postawa, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 36, 03F112 (2018). (DOI: 10.1116/1.5019732) abstract

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics, SH Jamali and L Wolff and TM Becker and A Bardow and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2667-2677 (2018). (DOI: 10.1021/acs.jctc.8b00170) abstract

ReaxFF Molecular Dynamics Simulation for the Graphitization of Amorphous Carbon: A Parametric Study, KJ Li and H Zhang and GY Li and JL Zhang and M Bouhadja and ZJ Liu and AA Skelton and M Barati, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2322-2331 (2018). (DOI: 10.1021/acs.jctc.7b01296) abstract

Molecular Dynamics Characterization of Temperature and Pressure Effects on the Water-Methane Interface, S Mirzaeifard and P Servio and AD Rey, COLLOID AND INTERFACE SCIENCE COMMUNICATIONS, 24, 75-81 (2018). (DOI: 10.1016/j.colcom.2018.04.004) abstract

The stability of hollow nanoparticles and the simulation temperature ramp, PN Reyes and FJ Valencia and H Vega and C Ruestes and J Rogan and JA Valdivia and M Kiwi, INORGANIC CHEMISTRY FRONTIERS, 5, 1139-1144 (2018). (DOI: 10.1039/c7qi00822h) abstract

Atomistic molecular dynamics simulation study on thermomechanical properties of poly(1,3,5-trimethyl-1,3,5-trivinyl cyclotrisiloxane) dielectric insulator for soft electronics, S Yang and S Yoon and S Kwon, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 32, 2183-2189 (2018). (DOI: 10.1007/s12206-018-0427-y) abstract

Alteration of pi-Electron Distribution To Induce Deagglomeration in Oxidized Polar Aromatics and Asphaltenes in an Aged Asphalt Binder, F Pahlavan and AM Hung and M Zadshir and S Hosseinnezhad and EH Fini, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6, 6554-6569 (2018). (DOI: 10.1021/acssuschemeng.8b00364) abstract

A new contact model for the discrete element method simulation of TiO2 nanoparticle films undermechanical load, J Laube and V Baric and S Salameh and L Madler and LC Ciacchi, GRANULAR MATTER, 20, 28 (2018). (DOI: 10.1007/s10035-018-0799-9) abstract

Competitive adsorption and diffusion of CH4/CO2 binary mixture within shale organic nanochannels, B Liu and C Qi and TY Mai and J Zhang and KY Zhan and ZL Zhang and JY He, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 53, 329-336 (2018). (DOI: 10.1016/j.jngse.2018.02.034) abstract

Extension of coarse-grained UNRES force field to treat carbon nanotubes, AK Sieradzan and MA Mozolewska, JOURNAL OF MOLECULAR MODELING, 24, 121 (2018). (DOI: 10.1007/s00894-018-3656-1) abstract

Deep learning massively accelerates super-resolution localization microscopy, W Ouyang and A Aristov and M Lelek and X Hao and C Zimmer, NATURE BIOTECHNOLOGY, 36, 460-+ (2018). (DOI: 10.1038/nbt.4106) abstract

Polymer physics predicts the effects of structural variants on chromatin architecture, S Bianco and DG Lupianez and AM Chiariello and C Annunziatella and K Kraft and R Schopflin and L Wittler and G Andrey and M Vingron and A Pombo and S Mundlos and M Nicodemi, NATURE GENETICS, 50, 662-+ (2018). (DOI: 10.1038/s41588-018-0098-8) abstract

Simulations of X-ray diffraction of shock-compressed single-crystal tantalum with synchrotron undulator sources, MX Tang and YY Zhang and JC E and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 748-756 (2018). (DOI: 10.1107/S160057751800499X) abstract

Disconnections, dislocations and generalized disclinations in grain boundary ledges, XY Sun and C Fressengeas and V Taupin and P Cordier and N Combe, INTERNATIONAL JOURNAL OF PLASTICITY, 104, 134-146 (2018). (DOI: 10.1016/j.ijplas.2018.02.003) abstract

alpha-Lipoic acid stabilized DTX/IR780 micelles for photoacoustic/fluorescence imaging guided photothermal therapy/chemotherapy of breast cancer, WT Li and JR Peng and Q Yang and LJ Chen and L Zhang and XX Chen and ZY Qian, BIOMATERIALS SCIENCE, 6, 1201-1216 (2018). (DOI: 10.1039/c8bm00096d) abstract

Orientation and strain rate dependent tensile behavior of single crystal titanium nanowires by molecular dynamics simulations, L Chang and CY Zhou and HX Liu and J Li and XH He, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 864-877 (2018). (DOI: 10.1016/j.jmst.2017.03.011) abstract

Atomic-scale mutual integrals for mixed-mode fracture: Abnormal fracture toughness of grain boundaries in graphene, NT Mai and ST Choi, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 138, 205-216 (2018). (DOI: 10.1016/j.ijsolstr.2018.01.013) abstract

High-temperature annealing of graphite: A molecular dynamics study, A Petersen and V Gillette, JOURNAL OF NUCLEAR MATERIALS, 503, 157-163 (2018). (DOI: 10.1016/j.jnucmat.2018.03.011) abstract

The different distribution of enzymatic collagen cross-links found in adult and children bone result in different mechanical behavior of collagen, B Depalle and AG Duarte and IAK Fiedler and L Pujo-Menjouet and MJ Buehler and JP Berteau, BONE, 110, 107-114 (2018). (DOI: 10.1016/j.bone.2018.01.024) abstract

Crystallization of supercooled liquid and amorphous silicene, NT Long and HA Huy and TQ Tuan and OK Le and VV Hoang and NH Giang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 487, 87-95 (2018). (DOI: 10.1016/j.jnoncrysol.2018.02.024) abstract

Energy dissipation in soil samples during drained triaxial shearing, KJ Hanley and X Huang and C O'Sullivan, GEOTECHNIQUE, 68, 421-433 (2018). (DOI: 10.1680/jgeot.16.P.317) abstract

Synergistic wear-corrosion analysis and modelling of nanocomposite coatings, MH Nazir and ZA Khan and A Saeed and A Siddaiah and PL Menezes, TRIBOLOGY INTERNATIONAL, 121, 30-44 (2018). (DOI: 10.1016/j.triboint.2018.01.027) abstract

Salt concentration dependence of the mechanical properties of LiPF6/poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study, O Verners and AV Lyulin and A Simone, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 718-730 (2018). (DOI: 10.1002/polb.24584) abstract

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF), R Dongol and L Wang and AN Cormack and SK Sundaram, APPLIED SURFACE SCIENCE, 439, 1103-1110 (2018). (DOI: 10.1016/j.apsusc.2017.12.180) abstract

Young's moduli of carbon materials investigated by various classical molecular dynamics schemes, F Gayk and J Ehrens and T Heitmann and P Vorndamme and A Mrugalla and J Schnack, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 99, 215-219 (2018). (DOI: 10.1016/j.physe.2018.02.009) abstract

Nanopores creation in boron and nitrogen doped polycrystalline graphene: A molecular dynamics study, M Izadifar and R Abadi and AHN Shirazi and N Alajlan and T Rabczuk, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 99, 24-36 (2018). (DOI: 10.1016/j.physe.2017.12.036) abstract

Large-scale atomistic simulations of CNT-reinforced thermoplastic polymers, AR Alian and SA Meguid, COMPOSITE STRUCTURES, 191, 221-230 (2018). (DOI: 10.1016/j.compstruct.2018.02.056) abstract

Accurate non-asymptotic thermodynamic properties of near-critical N-2 and O-2 computed from molecular dynamics simulations, J Nichele and CRA Abreu and LSD Alves and I Borges, JOURNAL OF SUPERCRITICAL FLUIDS, 135, 225-233 (2018). (DOI: 10.1016/j.supflu.2018.01.011) abstract

Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations, AHN Shirazi and R Abadi and M Izadifar and N Alajlan and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 147, 316-321 (2018). (DOI: 10.1016/j.commatsci.2018.01.058) abstract

Configurational thermodynamics of C in body-centered cubic/tetragonal Fe: A combined computational study, JY Yan and AV Ruban, COMPUTATIONAL MATERIALS SCIENCE, 147, 293-303 (2018). (DOI: 10.1016/j.commatsci.2018.02.024) abstract

Discovering mechanisms relevant for radiation damage evolution, BP Uberuaga and E Martinez and D Perez and AF Voter, COMPUTATIONAL MATERIALS SCIENCE, 147, 282-292 (2018). (DOI: 10.1016/j.commatsci.2018.01.052) abstract

Atomistic simulation of tension-compression asymmetry and its mechanism in titanium single-crystal nanopillars oriented along the 1 1 (2)over- bar 0 direction, JQ Ren and QY Sun and L Xiao and J Sun, COMPUTATIONAL MATERIALS SCIENCE, 147, 272-281 (2018). (DOI: 10.1016/j.commatsci.2018.02.029) abstract

The shock response of crystalline Ni with H-free and H-segregated < 1 1 0 > symmetric tilt GBs, YX Zhu and ZH Li and MS Huang and QL Xiong, COMPUTATIONAL MATERIALS SCIENCE, 147, 258-271 (2018). (DOI: 10.1016/j.commatsci.2018.02.030) abstract

Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys, D Chakraborty and A Harms and MW Ullah and WJ Weber and DS Aidhy, COMPUTATIONAL MATERIALS SCIENCE, 147, 194-203 (2018). (DOI: 10.1016/j.commatsci.2018.02.011) abstract

Mechanical properties of Au foams under nanoindentation, CJ Ruestes and D Schwen and EN Millan and E Aparicio and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 147, 154-167 (2018). (DOI: 10.1016/j.commatsci.2018.02.019) abstract

Modelling radiation effects in solids with two-temperature molecular dynamics, R Darkins and DM Duffy, COMPUTATIONAL MATERIALS SCIENCE, 147, 145-153 (2018). (DOI: 10.1016/j.commatsci.2018.02.006) abstract

Shear response of grain boundary bicrystals with a stacking fault tetrahedron, LP Wu and WS Yu and SL Hu and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 147, 137-144 (2018). (DOI: 10.1016/j.commatsci.2018.02.010) abstract

Local lattice instability analysis on mode I crack tip in beta-SiC: Characteristics in binary covalent crystal, K Yashiro, COMPUTATIONAL MATERIALS SCIENCE, 147, 72-80 (2018). (DOI: 10.1016/j.commatsci.2018.01.047) abstract

Nanoindentation study of mechanical behavior and response of a single layer pristine silicene sheet using molecular dynamics simulations, J Sarkar and DK Das, COMPUTATIONAL MATERIALS SCIENCE, 147, 64-71 (2018). (DOI: 10.1016/j.commatsci.2018.01.060) abstract

Deformation mechanisms and slip-twin interactions in nanotwinned body- centered cubic iron by molecular dynamics simulations, X Zhao and C Lu and AK Tieu and LH Zhan and LQ Pei and MH Huang, COMPUTATIONAL MATERIALS SCIENCE, 147, 34-48 (2018). (DOI: 10.1016/j.commatsci.2018.01.054) abstract

Connecting interatomic potential characteristics with deformation response in FCC materials, L Smith and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 147, 18-27 (2018). (DOI: 10.1016/j.commatsci.2018.01.055) abstract

Effects of cell irregularity on the thermal conductivity of carbon honeycombs, J Zhang, CARBON, 131, 127-136 (2018). (DOI: 10.1016/j.carbon.2018.01.097) abstract

Si doping enhances the thermal stability of diamond-like carbon through reductions in carbon-carbon bond length disorder, J Hilbert and F Mangolini and JB McClimon and JR Lukes and RW Carpick, CARBON, 131, 72-78 (2018). (DOI: 10.1016/j.carbon.2018.01.081) abstract

Nano-architected metamaterials: Carbon nanotube-based nanotrusses, CY Zhang and A Akbarzadeh and W Kang and JX Wang and A Mirabolghasemi, CARBON, 131, 38-46 (2018). (DOI: 10.1016/j.carbon.2018.01.082) abstract

The effective stiffness of an embedded graphene in a polymeric matrix, SM Rahimian-Koloor and H Moshrefzadeh-Sani and SM Hashemianzadeh and MM Shokrieh, CURRENT APPLIED PHYSICS, 18, 559-566 (2018). (DOI: 10.1016/j.cap.2018.02.007) abstract

On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation, EF Oliveira and PAD Autreto and DS Galvo, JOURNAL OF MATERIALS SCIENCE, 53, 7486-7492 (2018). (DOI: 10.1007/s10853-018-2104-z) abstract

Planar impacts on nanocrystalline SiC: a comparison of different potentials, WH Li and XH Yao and XQ Zhang, JOURNAL OF MATERIALS SCIENCE, 53, 6637-6651 (2018). (DOI: 10.1007/s10853-018-1985-1) abstract

Scale Effects on the Ballistic Penetration of Graphene Sheets, RA Bizao and LD Machado and JM de Sousa and NM Pugno and DS Galvao, SCIENTIFIC REPORTS, 8, 6750 (2018). (DOI: 10.1038/s41598-018-25050-2) abstract

Insight on the mechanism of sulfate attacking on the cement paste with granulated blast furnace slag: An experimental and molecular dynamics study, QJ Ding and J Yang and DS Hou and GZ Zhang, CONSTRUCTION AND BUILDING MATERIALS, 169, 601-611 (2018). (DOI: 10.1016/j.conbuildmat.2018.02.148) abstract

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations, JH Xia and XM Gao, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850133 (2018). (DOI: 10.1142/S0217979218501333) abstract

Forces, energetics, and dynamics of conjugated-carbon ring tethers adhered to CNTs: a computational investigation, N Filla and R Ramasamy and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11327-11335 (2018). (DOI: 10.1039/c8cp00598b) abstract

Thermal conductivity of ice polymorphs: a computational study, I Iriarte-Carretero and MA Gonzalez and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11028-11036 (2018). (DOI: 10.1039/c8cp01272e) abstract

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods, JA Stewart and G Brookman and P Price and M Franco and W Ji and K Hattar and R Dingreville, JOURNAL OF APPLIED PHYSICS, 123, 165902 (2018). (DOI: 10.1063/1.5022471) abstract

Towards optimised drug delivery: structure and composition of testosterone enanthate in sodium dodecyl sulfate monolayers, Y Saaka and DT Allen and Y Luangwitchajaroen and YA Shao and RA Campbell and CD Lorenz and MJ Lawrence, SOFT MATTER, 14, 3135-3150 (2018). (DOI: 10.1039/c7sm01893b) abstract

Self-assembly of hairy disks in two dimensions - insights from molecular simulations, M Borowko and W Rzysko and S Sokolowski and T Staszewski, SOFT MATTER, 14, 3115-3126 (2018). (DOI: 10.1039/c8sm00213d) abstract

Stable micelles based on a mixture of coiled-coils: the role of different oligomeric states, D Ma and S Keten, NANOSCALE, 10, 7589-7596 (2018). (DOI: 10.1039/c7nr09695j) abstract

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations, H Yang and E Goudeli and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 148, 164304 (2018). (DOI: 10.1063/1.5026689) abstract

Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons, PM Singer and D Asthagiri and Z Chen and AV Parambathu and GJ Hirasaki and WG Chapman, JOURNAL OF CHEMICAL PHYSICS, 148, 164507 (2018). (DOI: 10.1063/1.5023240) abstract

Thermodynamic and transport properties of nitrogen fluid: Molecular theory and computer simulations, AE Nasrabad and R Laghaei, CHEMICAL PHYSICS, 506, 36-44 (2018). (DOI: 10.1016/j.chemphys.2018.03.026) abstract

Extremely Low Thermal Conductivity of Polycrystalline Silicene, YF Gao and YG Zhou and XL Zhang and M Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9220-9228 (2018). (DOI: 10.1021/acs.jpcc.8b01466) abstract

Responses of Core-Shell Al/Al2O3 Nanoparticles to Heating: ReaxFF Molecular Dynamics Simulations, HD Zeng and XL Cheng and CY Zhang and ZP Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9191-9197 (2018). (DOI: 10.1021/acs.jpcc.8b01088) abstract

Lowest-Energy Crystalline Polymorphs of P3HT, A Zhugayevych and O Mazaleva and A Naumov and S Tretiak, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9141-9151 (2018). (DOI: 10.1021/acs.jpcc.7b11271) abstract

Effects of Water on Mica-Ionic Liquid Interfaces, F Zhang and C Fang and R Qiao, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9035-9045 (2018). (DOI: 10.1021/acs.jpcc.8b01405) abstract

Characterizing the Hydrophobicity of Surfaces Using the Dynamics of Interfacial Water Molecules, S Bekele and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9015-9020 (2018). (DOI: 10.1021/acs.jpcc.8b01353) abstract

Molecular and Kinetic Models for High-Rate Thermal Degradation of Polyethylene, JMD Lane and NW Moore, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 3962-3970 (2018). (DOI: 10.1021/acs.jpca.7b11180) abstract

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent, E Perrin and M Schoen and FX Coudert and A Boutin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4573-4582 (2018). (DOI: 10.1021/acs.jpcb.7b11753) abstract

On the Generalized Thermal Conductance Characterizations of Mixed One- Dimensional Two-Dimensional van der Waals Heterostructures and Their Implication for Pressure Sensors, Y Gao and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 10, 14221-14229 (2018). (DOI: 10.1021/acsami.8b03752) abstract

Electrostrictive behavior of confined water subjected to GPa pressure, BRH de Aquino and H Ghorbanfekr-Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 97, 144111 (2018). (DOI: 10.1103/PhysRevB.97.144111) abstract

Self-assembly of rarely polymer-grafted nanoparticles in dilute solutions and on a surface: From non-spherical vesicles to graphene-like sheets, VS Kravchenko and II Potemkin, POLYMER, 142, 23-32 (2018). (DOI: 10.1016/j.polymer.2018.03.019) abstract

Phase equilibrium of a quaternary system: Methanol, ethylene, water and hydrogen peroxide, ZX Wang and BB Laird, FLUID PHASE EQUILIBRIA, 462, 25-30 (2018). (DOI: 10.1016/j.fluid.2018.01.010) abstract

pyPRISM: A Computational Tool for Liquid-State Theory Calculations of Macromolecular Materials, TB Martin and TE Gartner and RL Jones and CR Snyder and A Jayaraman, MACROMOLECULES, 51, 2906-2922 (2018). (DOI: 10.1021/acs.macromol.8b00011) abstract

Heterogeneous Rouse Model Predicts Polymer Chain Translational Normal Mode Decoupling, JH Hung and JH Mangalara and DS Simmons, MACROMOLECULES, 51, 2887-2898 (2018). (DOI: 10.1021/acs.macromol.8b00135) abstract

Optimizing Ion Transport in Polyether-Based Electrolytes for Lithium Batteries, Q Zheng and DM Pesko and BM Savoie and K Timachova and AL Hasan and MC Smith and TF Miller and GW Coates and NP Balsara, MACROMOLECULES, 51, 2847-2858 (2018). (DOI: 10.1021/acs.macromol.7b02706) abstract

Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes, Y Deng and C Eames and LHB Nguyen and O Pecher and KJ Griffith and M Courty and B Fleutot and JN Chotard and CP Grey and MS Islam and C Masquelier, CHEMISTRY OF MATERIALS, 30, 2618-2630 (2018). (DOI: 10.1021/acs.chemmater.7b05237) abstract

Ergodicity breaking dynamics of arch collapse, C Merrigan and SK Birwa and S Tewari and B Chakraborty, PHYSICAL REVIEW E, 97, 040901 (2018). (DOI: 10.1103/PhysRevE.97.040901) abstract

Temperature-dependent layer breathing modes in two-dimensional materials, I Maity and PK Maiti and M Jain, PHYSICAL REVIEW B, 97, 161406 (2018). (DOI: 10.1103/PhysRevB.97.161406) abstract

Crater function moments: Role of implanted noble gas atoms, G Hobler and D Maciazek and Z Postawa, PHYSICAL REVIEW B, 97, 155307 (2018). (DOI: 10.1103/PhysRevB.97.155307) abstract

Molecular dynamics modeling framework for overcoming nanoshape retention limits of imprint lithography, A Cherala and SV Sreenivasan, MICROSYSTEMS & NANOENGINEERING, 4, UNSP 3 (2018). (DOI: 10.1038/s41378-018-0007-4) abstract

Migration mechanisms of a faceted grain boundary, R Hadian and B Grabowski and MW Finnis and J Neugebauer, PHYSICAL REVIEW MATERIALS, 2, 043601 (2018). (DOI: 10.1103/PhysRevMaterials.2.043601) abstract

Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria, DH Jung and JH Lee and ME Kilic and A Soon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 10048-10059 (2018). (DOI: 10.1039/c8cp00559a) abstract

Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains, HL Peng and M Kubo and H Shiba, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9796-9805 (2018). (DOI: 10.1039/c8cp00698a) abstract

Water transport confined in graphene oxide channels through the rarefied effect, B Chen and HF Jiang and X Liu and XJ Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9780-9786 (2018). (DOI: 10.1039/c7cp08281a) abstract

Effectively parameterizing dissipative particle dynamics using COSMO- SAC: A partition coefficient study, J Saathoff, JOURNAL OF CHEMICAL PHYSICS, 148, 154102 (2018). (DOI: 10.1063/1.5019952) abstract

Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, UR Pedersen and TB Schroder and JC Dyre, PHYSICAL REVIEW LETTERS, 120, 165501 (2018). (DOI: 10.1103/PhysRevLett.120.165501) abstract

Nanomechanical resonators based on group IV element monolayers, JD He and JS Sun and JW Jiang, NANOTECHNOLOGY, 29, 165503 (2018). (DOI: 10.1088/1361-6528/aaae55) abstract

Polarization Effects in Binary BMIM+BF4-/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes, JG McDaniel, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4345-4355 (2018). (DOI: 10.1021/acs.jpcb.8b01714) abstract

Toward Controlled Morphology of FeCu Nanoparticles: Cu Concentration and Size Effects, J Rojas-Nunez and RI Gonzalez and EM Bringa and S Allende and P Sepulveda and N Arancibia-Miranda and SE Baltazar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8528-8534 (2018). (DOI: 10.1021/j.acs.jpcc.7b11556) abstract

Nucleation of Aqueous Salt Solutions on Solid Surfaces, AK Metya and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8277-8287 (2018). (DOI: 10.1021/acs.jpcc.7b12495) abstract

Enhanced CO2 Adsorption and Separation in Ionic-Liquid-Impregnated Mesoporous Silica MCM-41: A Molecular Simulation Study, K Kumar and A Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8216-8227 (2018). (DOI: 10.1021/acs.jpcc.7b11529) abstract

Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study, B Ravikumar and M Mynam and B Rai, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 8173-8181 (2018). (DOI: 10.1021/acs.jpcc.8b02072) abstract

Understanding Fast and Robust Thermo-osmotic Flows through Carbon Nanotube Membranes: Thermodynamics Meets Hydrodynamics, L Fu and S Merabia and L Joly, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 2086-2092 (2018). (DOI: 10.1021/acs.jpclett.8b00703) abstract

Vapor nucleation paths in lyophobic nanopores, A Tinti and A Giacomello and CM Casciola, EUROPEAN PHYSICAL JOURNAL E, 41, 52 (2018). (DOI: 10.1140/epje/i2018-11658-y) abstract

Twinning to slip transition in ultrathin BCC Fe nanowires, G Sainath and BK Choudhary, PHYSICS LETTERS A, 382, 1047-1051 (2018). (DOI: 10.1016/j.physleta.2018.02.007) abstract

Inhomogeneity of block copolymers at the interface of an immiscible polymer blend, JH Ryu and Y Kim and WB Lee, PHYSICAL REVIEW E, 97, 042502 (2018). (DOI: 10.1103/PhysRevE.97.042502) abstract

Growth Mechanism and Origin of High sp(3) Content in Tetrahedral Amorphous Carbon, MA Caro and VL Deringer and J Koskinen and T Laurila and G Csanyi, PHYSICAL REVIEW LETTERS, 120, 166101 (2018). (DOI: 10.1103/PhysRevLett.120.166101) abstract

Nanomanufacturing of silicon surface with a single atomic layer precision via mechanochemical reactions, L Chen and JL Wen and P Zhang and BJ Yu and C Chen and TB Ma and XC Lu and SH Kim and LM Qian, NATURE COMMUNICATIONS, 9, 1542 (2018). (DOI: 10.1038/s41467-018-03930-5) abstract

Anisotropic thermal conductivity in carbon honeycomb, XK Chen and J Liu and D Du and ZX Xie and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 155702 (2018). (DOI: 10.1088/1361-648X/aab38d) abstract

Ideal versus real: simulated annealing of experimentally derived and geometric platinum nanoparticles, T Ellaby and J Aarons and A Varambhia and L Jones and P Nellist and D Ozkaya and M Sarwar and D Thompsett and CK Skylaris, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 155301 (2018). (DOI: 10.1088/1361-648X/aab251) abstract

Effect of Length, Diameter, Chirality, Deformation, and Strain on Contact Thermal Conductance Between Single-Wall Carbon Nanotubes, V Varshney and J Lee and JS Brown and BL Farmer and AA Voevodin and AK Roy, FRONTIERS IN MATERIALS, 5, UNSP 17 (2018). (DOI: 10.3389/fmats.2018.00017) abstract

Atomistic modeling of capillary-driven grain boundary motion in Cu-Ta alloys, RK Koju and KA Darling and KN Solanki and Y Mishin, ACTA MATERIALIA, 148, 311-319 (2018). (DOI: 10.1016/j.actamat.2018.01.027) abstract

Epitaxial growth of the intermetallic compound NiAl on low-index Ni surfaces in Ni/A1 reactive multilayer nanofoils, F Baras and O Politano, ACTA MATERIALIA, 148, 133-146 (2018). (DOI: 10.1016/j.actamat.2018.01.035) abstract

Effect of hydrogen on the collective behavior of dislocations in the case of nanoindentation, K Zhao and JY He and AE Mayer and ZL Zhang, ACTA MATERIALIA, 148, 18-27 (2018). (DOI: 10.1016/j.actamat.2018.01.053) abstract

Direct measurement of the maximum pinning force during particle-grain boundary interaction via molecular dynamics simulations, J Zhou and WL Li and BB Zhao and FZ Ren, ACTA MATERIALIA, 148, 1-8 (2018). (DOI: 10.1016/j.actamat.2018.01.057) abstract

Interaction of NaOH solutions with silica surfaces, JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 516, 128-137 (2018). (DOI: 10.1016/j.jcis.2018.01.049) abstract

Hydrogen retention in lithium and lithium oxide films, L Buzi and Y Yang and FJ Dominguez-Gutierrez and AO Nelson and M Hofman and PS Krstic and R Kaita and BE Koel, JOURNAL OF NUCLEAR MATERIALS, 502, 161-168 (2018). (DOI: 10.1016/j.jnucmat.2018.02.010) abstract

Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel, E Torres and J Pencer, JOURNAL OF NUCLEAR MATERIALS, 502, 86-94 (2018). (DOI: 10.1016/j.jnucmat.2018.01.046) abstract

Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: AGPU-accelerated molecular dynamics software, L Yang and F Zhang and CZ Wang and KM Ho and A Travesset, JOURNAL OF COMPUTATIONAL PHYSICS, 359, 352-360 (2018). (DOI: 10.1016/j.jcp.2018.01.015) abstract

Migration barriers for surface diffusion on a rigid lattice: Challenges and solutions, E Baibuz and S Vigonski and J Lahtinen and JL Zhao and V Jansson and V Zadin and F Djurabekova, COMPUTATIONAL MATERIALS SCIENCE, 146, 287-302 (2018). (DOI: 10.1016/j.commatsci.2017.12.054) abstract

Simple data and workflow management with the signac framework, CS Adorf and PM Dodd and V Ramasubramani and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 146, 220-229 (2018). (DOI: 10.1016/j.commatsci.2018.01.035) abstract

An open-source code to generate carbon nanotube/graphene junctions, H Zhang and ZC Ren and C Ye and YL Dong, COMPUTATIONAL MATERIALS SCIENCE, 146, 143-149 (2018). (DOI: 10.1016/j.commatsci.2018.01.020) abstract

Anharmonicity of vibrational modes in fullerenes, HJ Wang and MS Daw, COMPUTATIONAL MATERIALS SCIENCE, 146, 70-72 (2018). (DOI: 10.1016/j.commatsci.2018.01.028) abstract

Statistical analysis of dimer formation in supersaturated metal vapor based on molecular dynamics simulation, AE Korenchenko and AG Vorontsov and BR Gelchinski and GP Sannikov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 496, 147-155 (2018). (DOI: 10.1016/j.physa.2017.12.083) abstract

Stochastic characteristics and Second Law violations of atomic fluids in Couette flow, BV Raghavan and P Karimi and M Ostoja-Starzewski, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 496, 90-107 (2018). (DOI: 10.1016/j.physa.2017.11.007) abstract

A significant reduction of ice adhesion on nanostructured surfaces that consist of an array of single-walled carbon nanotubes: A molecular dynamics simulation study, LY Bao and ZY Huang and NV Priezjev and SQ Chen and K Luo and HB Hu, APPLIED SURFACE SCIENCE, 437, 202-208 (2018). (DOI: 10.1016/j.apsusc.2017.12.096) abstract

Spontaneous rolling-up and assembly of graphene designed by using defects, Y Wang and ZS Liu, NANOSCALE, 10, 6487-6495 (2018). (DOI: 10.1039/c8nr00286j) abstract

Atomic-scale sliding friction on a contaminated surface, WG Ouyang and AS de Wijn and M Urbakh, NANOSCALE, 10, 6375-6381 (2018). (DOI: 10.1039/c7nr09530a) abstract

"Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts, SV Verkhoturov and M Golunski and DS Verkhoturov and S Geng and Z Postawa and EA Schweikert, JOURNAL OF CHEMICAL PHYSICS, 148, 144309 (2018). (DOI: 10.1063/1.5021352) abstract

Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams, NP Schieber and EC Dybeck and MR Shirts, JOURNAL OF CHEMICAL PHYSICS, 148, 144104 (2018). (DOI: 10.1063/1.5013273) abstract

Empirical potential for molecular simulation of graphene nanoplatelets, AJ Bourque and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 148, 144709 (2018). (DOI: 10.1063/1.5023117) abstract

Static and dynamic properties of a semiflexible polymer in a crowded environment with randomly distributed immobile nanoparticles, DA Tsehay and MB Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9582-9590 (2018). (DOI: 10.1039/c7cp08341f) abstract

Cs-137 immobilization in C-S-H gel nanopores, E Duque-Redondo and Y Kazuo and I Lopez-Arbeloa and H Manzano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9289-9297 (2018). (DOI: 10.1039/c8cp00654g) abstract

2D carbon sheets with negative Gaussian curvature assembled from pentagonal carbon nanoflakes, CZ Zhang and FQ Wang and JB Yu and S Gong and XY Li and Q Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 9123-9129 (2018). (DOI: 10.1039/c8cp00263k) abstract

Dynamics of a network fluid within the liquid-gas coexistence region, CS Dias and JM Tavares and NAM Araujo and MMT da Gama, SOFT MATTER, 14, 2744-2750 (2018). (DOI: 10.1039/c7sm01996c) abstract

PyCAC: The concurrent atomistic-continuum simulation environment, SZ Xu and TG Payne and H Chen and YC Liu and LM Xiong and YP Chen and DL McDowell, JOURNAL OF MATERIALS RESEARCH, 33, 857-871 (2018). (DOI: 10.1557/jmr.2018.8) abstract

Speculation and replication in temperature accelerated dynamics, RJ Zamora and D Perez and AF Voter, JOURNAL OF MATERIALS RESEARCH, 33, 823-834 (2018). (DOI: 10.1557/jmr.2018.17) abstract

Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing, D Perez and R Huang and AF Voter, JOURNAL OF MATERIALS RESEARCH, 33, 813-822 (2018). (DOI: 10.1557/jmr.2017.456) abstract

Molecular Facts on the Structure and Dynamics of Electrolyte Species in Cu-CI Cycle for Hydrogen Generation: An Insight from Molecular Dynamic Simulations, P Sahu and SM Ali and KT Shenoy and S Mohan, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4115-4130 (2018). (DOI: 10.1021/acs.jpcb.8b01650) abstract

Ab lnitio Force Fields for Organic Anions: Properties of BMIMTFSI, BMIMFSI, and BMIMOTf Ionic Liquids, JG McDaniel and CY Son and A Yethiraj, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4101-4114 (2018). (DOI: 10.1021/acs.jpcb.8b01221) abstract

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase, WW Zhang and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4083-4092 (2018). (DOI: 10.1021/acs.jpcb.8b01127) abstract

In-Plane Heterostructures Enable Internal Stress Assisted Strain Engineering in 2D Materials, F Liu and TC Wang and QH Tang, SMALL, 14, 1703512 (2018). (DOI: 10.1002/smll.201703512) abstract

A Bayesian approach to modelling the impact of hydrodynamic shear stress on biofilm deformation, OK Oyebamiji and DJ Wilkinson and PG Jayathilake and SP Rushton and B Bridgens and BW Li and P Zuliani, PLOS ONE, 13, e0195484 (2018). (DOI: 10.1371/journal.pone.0195484) abstract

How Do Different Liquid Metal Films Coalesce on Carbon Substrates?, XF Zhang and T Li and YF Li and YR Duan and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7702-7711 (2018). (DOI: 10.1021/acs.jpcc.7b12756) abstract

Graphene Helicoid: Distinct Properties Promote Application of Graphene Related Materials in Thermal Management, HF Zhan and G Zhang and CH Yang and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7605-7612 (2018). (DOI: 10.1021/acs.jpcc.8b00868) abstract

Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs, A Hudait and N Odendahl and YQ Qiu and F Paesani and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 4905-4912 (2018). (DOI: 10.1021/jacs.8b01246) abstract

Perturbations of Native Membrane Protein Structure in Alkyl Phosphocholine Detergents: A Critical Assessment of NMR and Biophysical Studies, C Chipot and F Dehez and JR Schnell and N Zitzmann and E Pebay-Peyroula and LJ Catoire and B Miroux and ERS Kunji and G Veglia and TA Cross and P Schanda, CHEMICAL REVIEWS, 118, 3559-3607 (2018). (DOI: 10.1021/acs.chemrev.7b00570) abstract

Origin and Control of Polyacrylonitrile Alignments on Carbon Nanotubes and Graphene Nanoribbons, J Lee and JI Choi and AE Cho and S Kumar and SS Jang and YH Kim, ADVANCED FUNCTIONAL MATERIALS, 28, 1706970 (2018). (DOI: 10.1002/adfm.201706970) abstract

Dynamical, structural and chemical heterogeneities in a binary metallic glass-forming liquid, F Puosi and N Jakse and A Pasturel, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 145701 (2018). (DOI: 10.1088/1361-648X/aab110) abstract

Swelling of a Responsive Network within Different Constraints in Multi- Thermosensitive Microgels, M Brugnoni and A Scotti and AA Rudov and APH Gelissen and T Caumanns and A Radulescu and T Eckert and A Pich and II Potemkin and W Richtering, MACROMOLECULES, 51, 2662-2671 (2018). (DOI: 10.1021/acs.macromol.7b02722) abstract

Mechanical and Viscoelastic Properties of Polymer-Grafted Nanorod Composites from Molecular Dynamics Simulation, JX Shen and X Li and LQ Zhang and XS Lin and HD Li and XJ Shen and V Ganesan and J Liu, MACROMOLECULES, 51, 2641-2652 (2018). (DOI: 10.1021/acs.macromol.8b00183) abstract

Thermal Properties and Segmental Dynamics of Polymer Melt Chains Adsorbed on Solid Surfaces, NS Jiang and M Sen and MK Endoh and T Koga and E Langhammer and P Bjoorn and M Tsige, LANGMUIR, 34, 4199-4209 (2018). (DOI: 10.1021/acs.langmuir.8b00122) abstract

Thermal Transport in Interpenetrated Metal-Organic Frameworks, KB Sezginel and PA Asinger and H Babaei and CE Wilmer, CHEMISTRY OF MATERIALS, 30, 2281-2286 (2018). (DOI: 10.1021/acs.chemmater.7b05015) abstract

Thermal conductivity of pillared graphene-epoxy nanocomposites using molecular dynamics, A Lakshmanan and S Srivastava and A Ramazani and V Sundararaghavan, APPLIED PHYSICS LETTERS, 112, 151902 (2018). (DOI: 10.1063/1.5022755) abstract

Local structural mechanism for frozen-in dynamics in metallic glasses, XJ Liu and SD Wang and H Wang and Y Wu and CT Liu and M Li and ZP Lu, PHYSICAL REVIEW B, 97, 134107 (2018). (DOI: 10.1103/PhysRevB.97.134107) abstract

Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air-water interface, DT Allen and N Damestani and Y Saaka and MJ Lawrence and CD Lorenz, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8790-8801 (2018). (DOI: 10.1039/c7cp07611h) abstract

Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism, DS Hou and TJ Yang and JH Tang and SC Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8773-8789 (2018). (DOI: 10.1039/c8cp00006a) abstract

Abnormal linear elasticity in polycrystalline phosphorene, N Liu and R Pidaparti and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8668-8675 (2018). (DOI: 10.1039/c7cp08540k) abstract

Atomistic investigations on the mechanical properties and fracture mechanisms of indium phosphide nanowires, TH Pial and T Rakib and S Mojumder and M Motalab and MAS Akanda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8647-8657 (2018). (DOI: 10.1039/c7cp08252e) abstract

Insight into fast ion migration kinetics of a new hybrid single Li-ion conductor based on aluminate complexes for solid-state Li-ion batteries, YC Feng and R Tan and Y Zhao and RT Gao and LY Yang and JL Yang and H Li and GF Zhou and HB Chen and F Pan, NANOSCALE, 10, 5975-5984 (2018). (DOI: 10.1039/c8nr00573g) abstract

Effect of wetting on nucleation and growth of D-2 in confinement, LA Zepeda-Ruiz and B Sadigh and SJ Shin and BJ Kozioziemski and AA Chernov, JOURNAL OF CHEMICAL PHYSICS, 148, 134708 (2018). (DOI: 10.1063/1.5020068) abstract

Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface, D Surblys and F Leroy and Y Yamaguchi and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 148, 134707 (2018). (DOI: 10.1063/1.5019185) abstract

On the solvation of the phosphocholine headgroup in an aqueous propylene glycol solution, NH Rhys and MA Al-Badri and RM Ziolek and RJ Gillams and LE Collins and MJ Lawrence and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 148, 135102 (2018). (DOI: 10.1063/1.5024850) abstract

Communication: Fast dynamics perspective on the breakdown of the Stokes-Einstein law in fragile glassformers, F Puosi and A Pasturel and N Jakse and D Leporini, JOURNAL OF CHEMICAL PHYSICS, 148, 131102 (2018). (DOI: 10.1063/1.5025614) abstract

Expanding the calculation of activation volumes: Self-diffusion in liquid water, ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 134105 (2018). (DOI: 10.1063/1.5023420) abstract

Effect of tacticity on the structure and glass transition temperature of polystyrene adsorbed onto solid surfaces, S Negash and YB Tatek and M Tsige, JOURNAL OF CHEMICAL PHYSICS, 148, 134705 (2018). (DOI: 10.1063/1.5010276) abstract

Adaptive enhanced sampling by force-biasing using neural networks, AZ Guo and E Sevgen and H Sidky and JK Whitmer and JA Hubbell and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 134108 (2018). (DOI: 10.1063/1.5020733) abstract

Thermal-mechanical coupling effect on initial stage oxidation of Si(100) surface, Y Sun and YL Liu and XF Chen and Z Zhai and S Izumi, JOURNAL OF APPLIED PHYSICS, 123, 135104 (2018). (DOI: 10.1063/1.5006558) abstract

A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy, C Si and L Li and G Lu and BY Cao and XD Wang and Z Fan and ZH Feng, JOURNAL OF APPLIED PHYSICS, 123, 135101 (2018). (DOI: 10.1063/1.5010091) abstract

A bond-order potential for the Al-Cu-H ternary system, XW Zhou and DK Ward and ME Foster, NEW JOURNAL OF CHEMISTRY, 42, 5215-5228 (2018). (DOI: 10.1039/c8nj00513c) abstract

nnnEffects of thermal shrinkage temperatures and comonomers on thermal shrinkage of uniaxially-stretched PET copolymer films: a molecular dynamics simulation approach, KC Kim and SS Jang, NEW JOURNAL OF CHEMISTRY, 42, 4991-4997 (2018). (DOI: 10.1039/c7nj05087a) abstract

Influences of hydroxyl groups on friction behavior and energy dissipation of carbon nanotube, SW Wang and PZ Zhu and R Li, ACTA PHYSICA SINICA, 67, 076101 (2018). (DOI: 10.7498/aps.67.20180311) abstract

Multiscale Simulation Method for Quantitative Prediction of Surface Wettability at the Atomistic Level, S Gim and HK Lim and H Kim, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 1750-1758 (2018). (DOI: 10.1021/acs.jpclett.8b00466) abstract

Ab Initio Molecular Dynamics and Lattice Dynamics-Based Force Field for Modeling Hexagonal Boron Nitride in Mechanical and Interfacial Applications, AG Rajan and MS Strano and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 1584-1591 (2018). (DOI: 10.1021/acs.jpclett.7b03443) abstract

Interactions Between Hydrated Calcium Carbonate Surfaces at Nanoconfinement Conditions, G Brekke-Svaland and F Bresme, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7321-7330 (2018). (DOI: 10.1021/acs.jpcc.8b01557) abstract

Investigation on the Wetting Behavior of 3C-SiC Surfaces: Theory and Modeling, CU Gonzalez-Valle and S Kumar and B Ramos-Alvarado, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7179-7186 (2018). (DOI: 10.1021/acs.jpcc.7b12271) abstract

Decoding Atomic-Level Structures of the Interface between Pt Sub- nanocrystals and Nanostructured Carbon, HY Cheng and I Kvande and YA Zhu and N Hammer and M Ronning and JC Walmsley and P Li and ZW Qi and XG Zhou and D Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 7166-7178 (2018). (DOI: 10.1021/acs.jpcc.7b12191) abstract

Is Water at the Graphite Interface Vapor-like or Ice-like?, YQ Qiu and L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3626-3634 (2018). (DOI: 10.1021/acs.jpcb.7b11476) abstract

Extent of Surface Force Additivity on Chemically Heterogeneous Substrates at Varied Orientations, BS Jabes and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3596-3603 (2018). (DOI: 10.1021/acs.jpcb.7b10790) abstract

Dynamics of Patchy Particles in and out of Equilibrium, JM Tavares and CS Dias and NAM Araujo and MMT da Gama, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3514-3518 (2018). (DOI: 10.1021/acs.jpcb.7b10726) abstract

On the Density Dependence of the Integral Equation Coarse-Graining Effective Potential, M Dinpajooh and MG Guenza, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3426-3440 (2018). (DOI: 10.1021/acs.jpcb.7b10494) abstract

BOCS: Bottom-up Open-source Coarse-graining Software, NJH Dunn and KM Lebold and MR DeLyser and JF Rudzinski and WG Noid, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3363-3377 (2018). (DOI: 10.1021/acs.jpcb.7b09993) abstract

Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer-Fullerene Mixing and Packing and on the Fullerene-Fullerene Connecting Network, TH Wang and XK Chen and A Ashokan and ZL Zheng and MK Ravva and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 28, 1705868 (2018). (DOI: 10.1002/adfm.201705868) abstract

Characterization of mechanical properties and nano-porous structure of Aluminium-Magnesium alloy during multi-axial tensile deformation: An atomistic investigation, S Kumar and SK Das, JOURNAL OF ALLOYS AND COMPOUNDS, 740, 626-638 (2018). (DOI: 10.1016/j.jallcom.2018.01.024) abstract

Catch bonding in the forced dissociation of a polymer endpoint, C Vrusch and C Storm, PHYSICAL REVIEW E, 97, 042405 (2018). (DOI: 10.1103/PhysRevE.97.042405) abstract

In-situ Cutting of Graphene into Short Nanoribbons with Applications to Ni-Zn Batteries, C Cui and MQ Li and XL Zhang, SCIENTIFIC REPORTS, 8, 5657 (2018). (DOI: 10.1038/s41598-018-23944-9) abstract

Grain-Boundary Resistance in Copper Interconnects: From an Atomistic Model to a Neural Network, D Valencia and E Wilson and ZP Jiang and GA Valencia-Zapata and KC Wang and G Klimeck and M Povolotskyi, PHYSICAL REVIEW APPLIED, 9, 044005 (2018). (DOI: 10.1103/PhysRevApplied.9.044005) abstract

Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions, J Byggmastar and EA Hodille and Y Ferro and K Nordlund, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 135001 (2018). (DOI: 10.1088/1361-648X/aaafb3) abstract

Statistical variances of diffusional properties from ab initio molecular dynamics simulations, XF He and YZ Zhu and A Epstein and YF Mo, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 18 (2018). (DOI: 10.1038/s41524-018-0074-y) abstract

Ionic-Functionalized Polymers of Intrinsic Microporosity for Gas Separation Applications, SJ Rukmani and TP Liyana-Arachchi and KE Hart and CM Colina, LANGMUIR, 34, 3949-3960 (2018). (DOI: 10.1021/acs.langmuir.7b04320) abstract

Slip of Alkanes Confined between Surfactant Monolayers Adsorbed on Solid Surfaces, JP Ewen and SK Kannam and BD Todd and D Dini, LANGMUIR, 34, 3864-3873 (2018). (DOI: 10.1021/acs.langmuir.8b00189) abstract

Molecular dynamics study on the effect of discharge on adjacent craters on micro EDMed surface, T Roy and A Sharma and D Datta and R Balasubramaniam, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 52, 469-476 (2018). (DOI: 10.1016/j.precisioneng.2018.02.005) abstract

Molecular dynamics simulations of ejecta production from sinusoidal tin surfaces under supported and unsupported shocks, B Wu and FC Wu and YB Zhu and P Wang and AM He and HA Wu, AIP ADVANCES, 8, 045002 (2018). (DOI: 10.1063/1.5021671) abstract

Evolution of short range order in Ar: Liquid to glass and solid transitions-A computational study, S Shor and E Yahel and G Makov, AIP ADVANCES, 8, 045215 (2018). (DOI: 10.1063/1.5031218) abstract

Modulation period dependent mechanical properties of Cu/Fe metallic multilayered films, FS Gao and XH Peng and C Huang and X Yue and B Yang and S Sun and T Fu, AIP ADVANCES, 8, 045208 (2018). (DOI: 10.1063/1.5023462) abstract

Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale, D Korbmacher and J von Pezold and S Brinckmann and J Neugebauer and C Huter and R Spatschek, METALS, 8, 280 (2018). (DOI: 10.3390/met8040280) abstract

Interaction of Edge Dislocations with Graphene Nanosheets in Graphene/Fe Composites, L Wang and JF Jin and JY Cao and PJ Yang and Q Peng, CRYSTALS, 8, 160 (2018). (DOI: 10.3390/cryst8040160) abstract

The Influence of Hydroxyl Groups on Friction of Graphene at Atomic Scale, R Li and CG Song, CRYSTALS, 8, 167 (2018). (DOI: 10.3390/cryst8040167) abstract

Early Stage of Oxidation on Titanium Surface by Reactive Molecular Dynamics Simulation, L Yang and CZ Wang and SW Lin and Y Cao and XH Liu, CMC-COMPUTERS MATERIALS & CONTINUA, 55, 177-188 (2018). (DOI: 10.3970/cmc.2018.055.177) abstract

New theory for crack-tip twinning in fcc metals, P Andric and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 113, 144-161 (2018). (DOI: 10.1016/j.jmps.2018.01.016) abstract

The anomalous yield behavior of fused silica glass, W Schill and S Heyden and S Conti and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 113, 105-125 (2018). (DOI: 10.1016/j.jmps.2018.01.004) abstract

Nonlinear fracture toughness measurement and crack propagation resistance of functionalized graphene multilayers, CH Cao and S Mukherjee and JY Howe and DD Perovic and Y Sun and CV Singh and T Filleter, SCIENCE ADVANCES, 4, eaao7202 (2018). (DOI: 10.1126/sciadv.aao7202) abstract

Interplay of single particle and collective response in molecular dynamics simulation of dusty plasma system, S Maity and A Das and S Kumar and SK Tiwari, PHYSICS OF PLASMAS, 25, 043705 (2018). (DOI: 10.1063/1.5024580) abstract

Network approach towards understanding the crazing in glassy amorphous polymers, S Venkatesan and RP Vivek-Ananth and RP Sreejith and P Mangalapandi and AA Hassanali and A Samal, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 043305 (2018). (DOI: 10.1088/1742-5468/aab688) abstract

Deformation Mechanisms of Vertically Stacked WS2/MoS2 Heterostructures: The Role of Interfaces, S Susarla and P Manimunda and YM Jaques and JA Hachtel and JC Idrobo and SAS Amnulla and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 12, 4036-4044 (2018). (DOI: 10.1021/acsnano.8b01786) abstract

Rupture of Lipid Membranes Induced by Amphiphilic Janus Nanoparticles, K Lee and LY Zhang and Y Yi and XQ Wang and Y Yu, ACS NANO, 12, 3646-3657 (2018). (DOI: 10.1021/acsnano.8b00759) abstract

Interlocking Friction Governs the Mechanical Fracture of Bilayer MoS2, GS Jung and SS Wang and Z Qin and FJ Martin-Martinez and JH Warner and MJ Buehler, ACS NANO, 12, 3600-3608 (2018). (DOI: 10.1021/acsnano.8b00712) abstract

Computational Evaluation of Mg-Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene-Water Mixtures and Clay Mineral Nanopores, JA Greathouse and TJ Boyle and RA Kemp, ENERGY & FUELS, 32, 4969-4978 (2018). (DOI: 10.1021/acs.energyfuels.8b00435) abstract

Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces, YZ Hao and LF Yuan and PC Li and WH Zhao and DL Li and DT Lu, ENERGY & FUELS, 32, 4783-4796 (2018). (DOI: 10.1021/acs.energyfuels.8b00070) abstract

Theoretical treatment of anharmonicity of vibrational modes of single- walled carbon nanotubes, HJ Wang and D Dickel and MS Daw, JOURNAL OF RAMAN SPECTROSCOPY, 49, 621-626 (2018). (DOI: 10.1002/jrs.5342) abstract

Solving lubrication problems at the nanometer scale, N Chandramoorthy and NG Hadjiconstantinou, MICROFLUIDICS AND NANOFLUIDICS, 22, 48 (2018). (DOI: 10.1007/s10404-018-2067-z) abstract

IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA Folding, D Zhang and SJ Chen, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2230-2239 (2018). (DOI: 10.1021/acs.jctc.7b01228) abstract

Persistence Length, End-to-End Distance, and Structure of Coarse- Grained Polymers, KM Salerno and N Bernstein, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2219-2229 (2018). (DOI: 10.1021/acs.jctc.7b01229) abstract

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model, MP Kroonblawd and F Pietrucci and AM Saitta and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2207-2218 (2018). (DOI: 10.1021/acs.jctc.7b01266) abstract

Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems, J Jin and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2180-2197 (2018). (DOI: 10.1021/acs.jctc.7b01173) abstract

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin, EJ Chan and MA Neumann, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 2165-2179 (2018). (DOI: 10.1021/acs.jctc.7b01073) abstract

Multiscale Coarse-Graining with Effective Polarizabilities: A Fully Bottom-Up Approach, PG Lafond and S Izvekov, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1873-1886 (2018). (DOI: 10.1021/acs.jctc.7b00917) abstract

Influence of Asphaltenes in the Properties of Liquid-Liquid Interface between Water and Linear Saturated Hydrocarbons, D Santos and W Souza and C Santana and E Lourenco and A Santos and M Nele, ACS OMEGA, 3, 3851-3856 (2018). (DOI: 10.1021/acsomega.8b00102) abstract

Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep, KV Reddy and S Pal, JOURNAL OF MOLECULAR MODELING, 24, 87 (2018). (DOI: 10.1007/s00894-018-3616-9) abstract

Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study, LX Liu and K Li and X Chen and XQ Liang and Y Zheng and LC Li, JOURNAL OF MOLECULAR MODELING, 24, 107 (2018). (DOI: 10.1007/s00894-018-3641-8) abstract

The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces, S Ebrahimi, JOURNAL OF MOLECULAR MODELING, 24, 80 (2018). (DOI: 10.1007/s00894-018-3621-z) abstract

Primary radiation damage characterization of alpha-iron under irradiation temperature for various PKA energies, QU Sahi and YS Kim, MATERIALS RESEARCH EXPRESS, 5, 046518 (2018). (DOI: 10.1088/2053-1591/aabb6f) abstract

STUDY ON THE ADSORPTION PHENOMENON IN SHALE WITH THE COMBINATION OF MOLECULAR DYNAMIC SIMULATION AND FRACTAL ANALYSIS, LH Zhang and JC Li and D Jia and YL Zhao and CY Xie and ZW Tao, FRACTALS-COMPLEX GEOMETRY PATTERNS AND SCALING IN NATURE AND SOCIETY, 26, 1840004 (2018). (DOI: 10.1142/S0218348X18400042) abstract

Do Nickel and Iron catalyst nanoparticles affect the mechanical strength of carbon nanotubes?, A Ostadhossein and K Yoon and ACT van Duin and JW Seo and D Seveno, EXTREME MECHANICS LETTERS, 20, 29-37 (2018). (DOI: 10.1016/j.eml.2017.12.007) abstract

Atomistic deformation mechanisms of amorphous/polycrystalline metallic nanolaminates, L Zhao and KC Chan and SH Chen, INTERMETALLICS, 95, 102-109 (2018). (DOI: 10.1016/j.intermet.2018.01.023) abstract

Adhesion between two carbon nanotubes: Insights from molecular dynamics simulations and continuum mechanics, XB Yuan and YS Wang and B Zhu, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 138, 323-336 (2018). (DOI: 10.1016/j.ijmecsci.2018.02.018) abstract

Electrical percolation threshold of magnetostrictive inclusions in a piezoelectric matrix composite as a function of relative particle size, EJ Barbero and AJ Bedard, COMPUTATIONAL PARTICLE MECHANICS, 5, 227-238 (2018). (DOI: 10.1007/s40571-017-0165-4) abstract

Characterization of hydroxylated amorphous silica: a numerical approach, NW Suek and MC Guillaume and JYP Delannoy and F Tielens, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 24, 267-278 (2018). (DOI: 10.1007/s10450-018-9936-3) abstract

Shock-induced plasticity in semi-coherent 111 Cu-Ni multilayers, MZ Xiang and Y Liao and K Wang and G Lu and J Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 103, 23-38 (2018). (DOI: 10.1016/j.ijplas.2017.12.005) abstract

Slipping domains in water-lubricated microsystems for improved load support, D Savio and K Falk and M Moseler, TRIBOLOGY INTERNATIONAL, 120, 269-279 (2018). (DOI: 10.1016/j.triboint.2017.12.030) abstract

A comparative study on the in situ helium irradiation behavior of tungsten: Coarse grain vs. nanocrystalline grain, Z Chen and LL Niu and ZL Wang and LF Tian and L Kecskes and KG Zhu and QM Wei, ACTA MATERIALIA, 147, 100-112 (2018). (DOI: 10.1016/j.actamat.2018.01.015) abstract

Transformation induced softening and plasticity in high entropy alloys, J Li and QH Fang and B Liu and Y Liu, ACTA MATERIALIA, 147, 35-41 (2018). (DOI: 10.1016/j.actamat.2018.01.002) abstract

Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys, MM Jin and PH Cao and MP Short, ACTA MATERIALIA, 147, 16-23 (2018). (DOI: 10.1016/j.actamat.2017.12.064) abstract

Ion separation and water purification by applying external electric field on porous graphene membrane, A Lohrasebi and S Rikhtehgaran, NANO RESEARCH, 11, 2229-2236 (2018). (DOI: 10.1007/s12274-017-1842-6) abstract

Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations, S Monti and G Barcaro and L Sementa and V Carravetta and H Agren, NANO RESEARCH, 11, 1757-1767 (2018). (DOI: 10.1007/s12274-017-1704-2) abstract

Feasibility study of symmetric solution of molecular argon flow inside microscale nozzles, SMH Karimian and A Amani and M Seyednia, APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION, 39, 489-500 (2018). (DOI: 10.1007/s10483-018-2317-8) abstract

Carbon diffusion in molten uranium: an ab initio molecular dynamics study, KE Garrett and DG Abrecht and SH Kessler and NJ Henson and R Devanathan and JM Schwantes and DD Reilly, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035013 (2018). (DOI: 10.1088/1361-651X/aaad72) abstract

Dislocation climbing mechanism for helium bubble growth in tungsten, HX Xie and K Xu and GH Lu and T Yu and FX Yin, SCRIPTA MATERIALIA, 147, 98-102 (2018). (DOI: 10.1016/j.scriptamat.2018.01.009) abstract

Graphene Engendered aluminium crystal growth and mechanical properties of its composite: An atomistic investigation, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 208, 41-48 (2018). (DOI: 10.1016/j.matchemphys.2018.01.013) abstract

Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE), Y Gao and M Takahashi and C Cavallotti and G Raos, JOURNAL OF NUCLEAR MATERIALS, 501, 253-260 (2018). (DOI: 10.1016/j.jnucmat.2018.01.044) abstract

Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys, XX Wang and LL Niu and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 501, 94-103 (2018). (DOI: 10.1016/j.jnucmat.2018.01.032) abstract

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions, MI Chaudhari and A Muralidharan and LR Pratt and SB Rempe, TOPICS IN CURRENT CHEMISTRY, 376, 7 (2018). (DOI: 10.1007/s41061-018-0187-2) abstract

Self-Propelled Jump Regime in Nanoscale Droplet Collisions: A Molecular Dynamics Study, YR Zhang and XZ Jiang and YR Chen and KH Luo, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 23, 1191-1201 (2018). (DOI: 10.4208/cicp.OA-2016-0253) abstract

Effective particle size from molecular dynamics simulations in fluids, JW Ju and PM Welch and KO Rasmussen and A Redondo and P Vorobieff and EM Kober, THEORETICAL AND COMPUTATIONAL FLUID DYNAMICS, 32, 215-233 (2018). (DOI: 10.1007/s00162-017-0450-0) abstract

Shear response of grain boundaries with metastable structures by molecular dynamics simulations, L Zhang and C Lu and Y Shibuta, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035008 (2018). (DOI: 10.1088/1361-651X/aaacaa) abstract

Understanding membrane pore-wetting in the membrane distillation of oil emulsions via molecular dynamics simulations, S Velioglu and L Han and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 551, 76-84 (2018). (DOI: 10.1016/j.memsci.2018.01.027) abstract

Atomistic perspective of how graphene protects metal substrate from surface damage in rough contacts, X He and QS Bai and RQ Shen, CARBON, 130, 672-679 (2018). (DOI: 10.1016/j.carbon.2018.01.023) abstract

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes, JFRV Silveira and RA Pagnussati and J Kleinpaul and R Paupitz and AR Muniz, CARBON, 130, 424-432 (2018). (DOI: 10.1016/j.carbon.2018.01.041) abstract

Ablative thermal protection systems: Pyrolysis modeling by scale- bridging molecular dynamics, A Harpale and S Sawant and R Kumar and D Levin and HB Chew, CARBON, 130, 315-324 (2018). (DOI: 10.1016/j.carbon.2017.12.099) abstract

Effect of defects on thermal conductivity of graphene/epoxy nanocomposites, MY Li and HZ Zhou and Y Zhang and YG Liao and HM Zhou, CARBON, 130, 295-303 (2018). (DOI: 10.1016/j.carbon.2017.12.110) abstract

Nanotribological behavior analysis of graphene/metal nanocomposites via MD simulations: New concepts and underlying mechanisms, A Montazeri and A Mobarghei, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 115, 49-58 (2018). (DOI: 10.1016/j.jpcs.2017.12.012) abstract

Simulations of surface stress effects in nanoscale single crystals, V Zadin and M Veske and S Vigonski and V Jansson and J Muszinsky and S Parviainen and A Aabloo and F Djurabekova, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035006 (2018). (DOI: 10.1088/1361-651X/aaa928) abstract

Fabrication of nanopores in polycrystalline boron-nitride nanosheet by using Si, SiC and diamond clusters bombardment, R Abadi and AHN Shirazi and M Izadifar and M Sepahi and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 145, 280-290 (2018). (DOI: 10.1016/j.commatsci.2017.12.022) abstract

An investigation of tool and hard particle interaction in nanoscale cutting of copper beryllium, A Sharma and D Datta and R Balasubramaniam, COMPUTATIONAL MATERIALS SCIENCE, 145, 208-223 (2018). (DOI: 10.1016/j.commatsci.2018.01.011) abstract

Flow behaviors of nanofluids in parallel-plate nanochannels influenced by the dynamics of nanoparticles, ZQ Zhang and LS Yuan and Z Liu and GG Cheng and HF Ye and JN Ding, COMPUTATIONAL MATERIALS SCIENCE, 145, 184-190 (2018). (DOI: 10.1016/j.commatsci.2017.12.055) abstract

Size effect on melting temperatures of alumina nanocrystals: Molecular dynamics simulations and thermodynamic modeling, N Joshi and N Mathur and T Mane and D Sundaram, COMPUTATIONAL MATERIALS SCIENCE, 145, 140-153 (2018). (DOI: 10.1016/j.commatsci.2017.12.064) abstract

Atomistic simulation of initial stages of iron corrosion in pure water using reactive molecular dynamics, H DorMohammadi and Q Pang and L Arnadottir and OB Isgor, COMPUTATIONAL MATERIALS SCIENCE, 145, 126-133 (2018). (DOI: 10.1016/j.commatsci.2017.12.044) abstract

The effect of surface step and twin boundary on deformation twinning in nanoscale metallic systems, R Bejaud and J Durinck and S Brochard, COMPUTATIONAL MATERIALS SCIENCE, 145, 116-125 (2018). (DOI: 10.1016/j.commatsci.2017.12.035) abstract

Dislocation-based strengthening mechanisms in metal-matrix nanocomposites: a molecular dynamics study of the influence of reinforcement shape in the Al-Si system, ZB Zhang and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 145, 109-115 (2018). (DOI: 10.1016/j.commatsci.2017.12.063) abstract

Defect and damage evolution during spallation of single crystal Al: Comparison between molecular dynamics and quasi-coarse-grained dynamics simulations, G Agarwal and AM Dongare, COMPUTATIONAL MATERIALS SCIENCE, 145, 68-79 (2018). (DOI: 10.1016/j.commatsci.2017.12.032) abstract

Molecular dynamics study of bimodal nanotwinned Cu with a composite structure, F Zhang and JQ Zhou, COMPUTATIONAL MATERIALS SCIENCE, 145, 60-67 (2018). (DOI: 10.1016/j.commatsci.2017.12.060) abstract

Shock-driven formation of covalently bound carbon nanoparticles from ion collisions with clusters of C-60 fullerenes, R Delaunay and M Gatchell and A Mika and A Domaracka and L Adoui and H Zettergren and H Cederquist and P Rousseau and BA Huber, CARBON, 129, 766-774 (2018). (DOI: 10.1016/j.carbon.2017.12.079) abstract

Highly efficient water desalination in carbon nanocones, W Li and WS Wang and YN Zhang and YG Yan and P Kral and J Zhang, CARBON, 129, 374-379 (2018). (DOI: 10.1016/j.carbon.2017.12.039) abstract

Role of nanoscale Cu/Ta interfaces on the shock compression and spall failure of nanocrystalline Cu/Ta systems at the atomic scales, J Chen and MA Tschopp and AM Dongare, JOURNAL OF MATERIALS SCIENCE, 53, 5745-5765 (2018). (DOI: 10.1007/s10853-017-1879-7) abstract

Shock compression of Cu (x) Zr100-x metallic glasses from molecular dynamics simulations, P Wen and B Demaske and DE Spearot and SR Phillpot, JOURNAL OF MATERIALS SCIENCE, 53, 5719-5732 (2018). (DOI: 10.1007/s10853-017-1666-5) abstract

Role of grain boundaries in determining strength and plastic deformation of yttria-stabilized tetragonal zirconia bicrystals, N Zhang and MA Zaeem, JOURNAL OF MATERIALS SCIENCE, 53, 5706-5718 (2018). (DOI: 10.1007/s10853-017-1595-3) abstract

Deformation response of grain boundary networks at high temperature, L Smith and D Farkas, JOURNAL OF MATERIALS SCIENCE, 53, 5696-5705 (2018). (DOI: 10.1007/s10853-017-1760-8) abstract

Uniaxial deformation of face-centered-cubic(Ni)-ordered B2(NiAl) bicrystals: atomistic mechanisms near a Kurdjumov-Sachs interface, D Choudhuri and R Banerjee and SG Srinivasan, JOURNAL OF MATERIALS SCIENCE, 53, 5684-5695 (2018). (DOI: 10.1007/s10853-017-1937-1) abstract

Electrohydrodynamics in nanochannels coated by mixed polymer brushes: effects of electric field strength and solvent quality, QQ Cao and X Tian and H You, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035003 (2018). (DOI: 10.1088/1361-651X/aaa6a1) abstract

Crack propagation in silica from reactive classical molecular dynamics simulations, JM Rimsza and RE Jones and LJ Criscenti, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 101, 1488-1499 (2018). (DOI: 10.1111/jace.15292) abstract

Segregation energy of the hydrogen at Ni Sigma 3 grain boundaries: some implications of the atomic volume and the interstitial self-stress, A Hallil and A Metsue and A Oudriss and J Bouhattate and X Feaugas, JOURNAL OF MATERIALS SCIENCE, 53, 5356-5363 (2018). (DOI: 10.1007/s10853-017-1941-5) abstract

Atomistic scale nanoscratching behavior of monocrystalline Cu influenced by water film in CMP process, JQ Shi and J Chen and L Fang and K Sun and JP Sun and J Han, APPLIED SURFACE SCIENCE, 435, 983-992 (2018). (DOI: 10.1016/j.apsusc.2017.11.199) abstract

Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions, JT Tian and W Zhou and QJ Feng and J Zheng, APPLIED SURFACE SCIENCE, 435, 65-71 (2018). (DOI: 10.1016/j.apsusc.2017.11.080) abstract

Gibbs Adsorption Impact on a Nanodroplet Shape: Modification of Young- Laplace Equation, M Isaiev and S Burian and L Bulavin and W Chaze and M Gradeck and G Castanet and S Merabia and P Keblinski and K Termentzidis, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3176-3183 (2018). (DOI: 10.1021/acs.jpcb.7b12358) abstract

Composition Dependence of Water Permeation Across Multicomponent Gel- Phase Bilayers, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 3113-3123 (2018). (DOI: 10.1021/acs.jpcb.8b00747) abstract

Effects of Thickness and Adsorption of Airborne Hydrocarbons on Wetting Properties of MoS2: An Atomistic Simulation Study, M Khalkhali and H Zhang and QX Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6737-6747 (2018). (DOI: 10.1021/acs.jpcc.8b00481) abstract

Simulation of Gas- and Liquid-Phase Layer-By-Layer Deposition of Metal Oxides by Coarse-Grained Modeling, KS Brown and C Saggese and BP Le Monnier and F Heroguel and JS Luterbacher, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6713-6720 (2018). (DOI: 10.1021/acs.jpcc.8b00197) abstract

Molecular Dynamics Exploration of Ordered-to-Disordered Surface Structures of Biomimetic Hydroxyapatite Nanoparticles, CQ Xie and ZY Xue and HJ Gu and CF Hu and ML Yang and X Wang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6691-6703 (2018). (DOI: 10.1021/acs.jpcc.8b00178) abstract

Surface, Density, and Temperature Effects on the Water Diffusion and Structure Inside Narrow Nanotubes, MH Kohler and JR Bordin, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6684-6690 (2018). (DOI: 10.1021/acs.jpcc.8b00112) abstract

Evidence of thermal transport anisotropy in stable glasses of vapor deposited organic molecules, J Rafols-Ribe and R Dettori and P Ferrando-Villalba and M Gonzalez-Silveira and L Abad and AF Lopeandia and L Colombo and J Rodriguez-Viejo, PHYSICAL REVIEW MATERIALS, 2, 035603 (2018). (DOI: 10.1103/PhysRevMaterials.2.035603) abstract

Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems, TD Swinburne and MC Marinica, PHYSICAL REVIEW LETTERS, 120, 135503 (2018). (DOI: 10.1103/PhysRevLett.120.135503) abstract

Equilibration and analysis of first-principles molecular dynamics simulations of water, W Dawson and F Gygi, JOURNAL OF CHEMICAL PHYSICS, 148, 124501 (2018). (DOI: 10.1063/1.5018116) abstract

Tailoring the mechanical properties by molecular integration of flexible and stiff polymer networks, HX Wan and JX Shen and NS Gao and J Liu and YY Gao and LQ Zhang, SOFT MATTER, 14, 2379-2390 (2018). (DOI: 10.1039/c7sm02282d) abstract

Structural evolution and stability of non-crosslinked fiber networks with inter-fiber adhesion, RC Picu and A Sengab, SOFT MATTER, 14, 2254-2266 (2018). (DOI: 10.1039/c7sm02555f) abstract

The molecular mechanism of the inhibition effects of PVCaps on the growth of sI hydrate: an unstable adsorption mechanism, JF Xu and LW Li and JX Liu and XP Wang and YG Yan and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8326-8332 (2018). (DOI: 10.1039/c8cp00010g) abstract

Molecular dynamics simulation on the mechanical properties of natural- rubber-graft-rigid-polymer/rigid-polymer systems, M Wei and PX Xu and YZ Yuan and XH Tian and JY Sun and JP Lin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8228-8240 (2018). (DOI: 10.1039/c7cp07807b) abstract

Charge driven lateral structural evolution of ions in electric double layer capacitors strongly correlates with differential capacitance, JL Ma and QQ Meng and J Fan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 8054-8063 (2018). (DOI: 10.1039/c7cp08075a) abstract

Effect of pressure on beta relaxation in La60Ni15Al25 metallic glass, HY Xu and HW Sheng and MZ Li, JOURNAL OF APPLIED PHYSICS, 123, 125108 (2018). (DOI: 10.1063/1.5021383) abstract

Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order, S Mei and I Knezevic, JOURNAL OF APPLIED PHYSICS, 123, 125103 (2018). (DOI: 10.1063/1.5008262) abstract

Yielding of a model glass former: An interpretation with an effective system of icosahedra, R Pinney and TB Liverpool and CP Royall, PHYSICAL REVIEW E, 97, 032609 (2018). (DOI: 10.1103/PhysRevE.97.032609) abstract

Design of high-strength refractory complex solid-solution alloys, P Singh and A Sharma and AV Smirnov and MS Diallo and PK Ray and G Balasubramanian and DD Johnson, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 16 (2018). (DOI: 10.1038/s41524-018-0072-0) abstract

Molecular dynamics study of competing hydrogen bonding interactions in multicomponent diffusion in polyurethanes, MJ Varady and CK Knox and JB Cabalo and SA Bringuier and TP Pearl and RH Lambeth and BA Mantooth, POLYMER, 140, 140-149 (2018). (DOI: 10.1016/j.polymer.2018.02.039) abstract

Design strategy of pH-sensitive triblock copolymer micelles for efficient cellular uptake by computer simulations, QS Xia and HM Ding and YQ Ma, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 124002 (2018). (DOI: 10.1088/1361-6463/aaae4d) abstract

Graphene-Graphene Interactions: Friction, Superlubricity, and Exfoliation, RC Sinclair and JL Suter and PV Coveney, ADVANCED MATERIALS, 30, 1705791 (2018). (DOI: 10.1002/adma.201705791) abstract

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts, U Yamamoto and JMY Carrillo and V Bocharova and AP Sokolov and BG Sumpter and KS Schweizer, MACROMOLECULES, 51, 2258-2267 (2018). (DOI: 10.1021/acs.macromol.7b02694) abstract

pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics, I Kim and TA Pascal and SJ Park and M Diallo and WA Goddard and Y Jung, MACROMOLECULES, 51, 2187-2194 (2018). (DOI: 10.1021/acs.macromol.7b02573) abstract

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds, K Kolluri and EM Saez and BP Uberuaga, CHEMISTRY OF MATERIALS, 30, 1980-1988 (2018). (DOI: 10.1021/acs.chemmater.7b05172) abstract

Two-dimensional H-2 in Si: Raman scattering and modeling study, VV Melnikovx and M Hiller and EV Lavrov, PHYSICAL REVIEW B, 97, 125307 (2018). (DOI: 10.1103/PhysRevB.97.125307) abstract

Voronoi glass-forming liquids: A structural study, C Ruscher and J Baschnagel and J Farago, PHYSICAL REVIEW E, 97, 032132 (2018). (DOI: 10.1103/PhysRevE.97.032132) abstract

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited, B Wu and T Iwashita and T Egami, PHYSICAL REVIEW LETTERS, 120, 135502 (2018). (DOI: 10.1103/PhysRevLett.120.135502) abstract

Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon, HK Dong and ZY Fan and LB Shi and A Harju and T Ala- Nissila, PHYSICAL REVIEW B, 97, 094305 (2018). (DOI: 10.1103/PhysRevB.97.094305) abstract

Effects of Structural and Energetic Disorders on Charge Transports in Crystal and Amorphous Organic Layers, F Suzuki and S Kubo and T Fukushima and H Kaji, SCIENTIFIC REPORTS, 8, 5203 (2018). (DOI: 10.1038/s41598-018-23204-w) abstract

Ion implantation in nanodiamonds: size effect and energy dependence, AA Shiryaev and JA Hinks and NA Marks and G Greaves and FJ Valencia and SE Donnelly and RI Gonzalez and M Kiwi and AL Trigub and EM Bringa and JL Fogg and II Vlasov, SCIENTIFIC REPORTS, 8, 5099 (2018). (DOI: 10.1038/s41598-018-23434-y) abstract

Intrinsic electron trapping in amorphous oxide, J Strand and M Kaviani and VV Afanas'ev and JG Lisoni and AL Shluger, NANOTECHNOLOGY, 29, 125703 (2018). (DOI: 10.1088/1361-6528/aaa77a) abstract

Effects of Temperature and Strain Rate on Mechanical Behaviors of Stone -Wales Defective Monolayer Black Phosphorene, Y Chen and H Xiao and YL Liu and X Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6368-6378 (2018). (DOI: 10.1021/acs.jpcc.7b11494) abstract

Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1, N Lempesis and N Smatsi and VG Mavrantzas and SE Pratsinis, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6217-6229 (2018). (DOI: 10.1021/acs.jpcc.8b00400) abstract

Transport Properties of Shale Gas in Relation to Kerogen Porosity, M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6166-6177 (2018). (DOI: 10.1021/acs.jpcc.8b00162) abstract

Fresh Molecular Look at Calcite-Brine Nanoconfined Interfaces, A Kirch and SM Mutisya and VM Sanchez and JM de Almeida and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6117-6127 (2018). (DOI: 10.1021/acs.jpec.7b12582) abstract

Comparison of Siliceous Zeolite Potentials from the Perspective of Infrared Spectroscopy, J Guo and KD Hammond, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 6093-6102 (2018). (DOI: 10.1021/acs.jpcc.7b12491) abstract

Molecular dynamics study of the growth of a metal nanoparticle array by solid dewetting, YH Luan and YR Li and TP Nie and J Yu and LJ Meng, JOURNAL OF NANOPARTICLE RESEARCH, 20, 87 (2018). (DOI: 10.1007/s11051-018-4179-5) abstract

Rapid and damage-free outgassing of implanted helium from amorphous silicon oxycarbide, Q Su and HP Ding and L Price and L Shao and JA Hinks and G Greaves and SE Donnelly and MJ Demkowicz and M Nastasi, SCIENTIFIC REPORTS, 8, 5009 (2018). (DOI: 10.1038/s41598-018-23426-y) abstract

Probing the shear modulus of two-dimensional multiplanar nanostructures and heterostructures, T Mukhopadhyay and A Mahata and S Adhikari and MA Zaeem, NANOSCALE, 10, 5280-5294 (2018). (DOI: 10.1039/c7nr07261a) abstract

Interfacial anti-fatigue effect in graphene-copper nanolayered composites under cyclic shear loading, XY Liu and J Cai and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 7875-7884 (2018). (DOI: 10.1039/c8cp00127h) abstract

Flexural resonance mechanism of thermal transport across graphene-SiO2 interfaces, ZY Ong and B Qiu and SL Xu and XL Ruan and E Pop, JOURNAL OF APPLIED PHYSICS, 123, 115107 (2018). (DOI: 10.1063/1.5020705) abstract

Structure and stability of charged colloid-nanoparticle mixtures, BM Weight and AR Denton, JOURNAL OF CHEMICAL PHYSICS, 148, 114904 (2018). (DOI: 10.1063/1.5004443) abstract

Weak polyelectrolyte complexation driven by associative charging, VS Rathee and AJ Zervoudakis and H Sidky and BJ Sikora and JK Whitmer, JOURNAL OF CHEMICAL PHYSICS, 148, 114901 (2018). (DOI: 10.1063/1.5017941) abstract

Cavitation transition in the energy landscape: Distinct tensile yielding behavior in strongly and weakly attractive systems, YE Altabet and AL Fenley and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 148, 114501 (2018). (DOI: 10.1063/1.5019274) abstract

Influence of amorphous layers on the thermal conductivity of phononic crystals, M Verdier and D Lacroix and S Didenko and JF Robillard and E Lampin and TM Bah and K Termentzidis, PHYSICAL REVIEW B, 97, 115435 (2018). (DOI: 10.1103/PhysRevB.97.115435) abstract

Operando tribochemical formation of onion-like-carbon leads to macroscale superlubricity, D Berman and B Narayanan and MJ Cherukara and SKRS Sankaranarayanan and A Erdemir and A Zinovev and AV Sumant, NATURE COMMUNICATIONS, 9, 1164 (2018). (DOI: 10.1038/s41467-018-03549-6) abstract

Investigation of impact and spreading of molten nanosized gold droplets on solid surfaces, DZ Shen and GS Zou and L Liu and AP Wu and WW Duley and YN Zhou, APPLIED OPTICS, 57, 2080-2086 (2018). (DOI: 10.1364/AO.57.002080) abstract

Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape- memory nanoparticles, WS Ko and B Grabowski and J Neugebauer, PHYSICAL REVIEW MATERIALS, 2, 030601 (2018). (DOI: 10.1103/PhysRevMaterials.2.030601) abstract

Implanted neural network potentials: Application to Li-Si alloys, B Onat and ED Cubuk and BD Malone and E Kaxiras, PHYSICAL REVIEW B, 97, 094106 (2018). (DOI: 10.1103/PhysRevB.97.094106) abstract

Molecular origins of anisotropic shock propagation in crystalline and amorphous polyethylene, TC O'Connor and RM Elder and YR Sliozberg and TW Sirk and JW Andzelm and MO Robbins, PHYSICAL REVIEW MATERIALS, 2, 035601 (2018). (DOI: 10.1103/PhysRevMaterials.2.035601) abstract

Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide, A Verma and A Parashar, NANOTECHNOLOGY, 29, 115706 (2018). (DOI: 10.1088/1361-6528/aaa8bb) abstract

Reactive Dynamics Simulation Study on the Pyrolysis of Polymer Precursors To Generate Amorphous Silicon Oxycarbide Structures, HF Gao and HJ Wang and ZH Zhao and M Niu and L Su and Y Wei, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5767-5773 (2018). (DOI: 10.1021/acs.jpcc.7b12287) abstract

Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations, RJ Verploegh and Y Wu and SE Boulfelfel and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5627-5638 (2018). (DOI: 10.1021/acs.jpcc.8b00781) abstract

Chemical Physics at Interfaces within a Refrigerant-Lubricated Contact: From Electronic Structure to Large-Scale Molecular, S Tromp and L Joly and M Cobian and N Fillot, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 5420-5429 (2018). (DOI: 10.1021/acs.jpcc.7b11267) abstract

Coal ash fusion properties from molecular dynamics simulation: the role of calcium oxide, X Dai and J Bai and Q Huang and Z Liu and XJ Bai and CT Lin and W Li and WP Guo and XD Wen and SY Du, FUEL, 216, 760-767 (2018). (DOI: 10.1016/j.fuel.2017.12.048) abstract

Molecular dynamics study on threshold displacement energies in Fe-Cr alloys, JW Fu and WY Ding and MJ Zheng and XD Mao, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 419, 1-7 (2018). (DOI: 10.1016/j.nimb.2018.01.015) abstract

The effect of rare earth element segregation on grain boundary energy and mobility in magnesium and ensuing texture weakening, CD Barrett and A Imandoust and H El Kadiri, SCRIPTA MATERIALIA, 146, 46-50 (2018). (DOI: 10.1016/j.scriptamat.2017.11.004) abstract

Strained single-layer C2N membrane for efficient seawater desalination via forward osmosis: A molecular dynamics study, B Liu and AWK Law and K Zhou, JOURNAL OF MEMBRANE SCIENCE, 550, 554-562 (2018). (DOI: 10.1016/j.memsci.2017.10.067) abstract

Enhanced hydrophilicity and water-permeating of functionalized graphene-oxide nanopores: Molecular dynamics simulations, TF Yu and ZJ Xu and SY Liu and H Liu and XN Yang, JOURNAL OF MEMBRANE SCIENCE, 550, 510-517 (2018). (DOI: 10.1016/j.memsci.2017.10.060) abstract

Capillary condensation and capillary pressure of methane in carbon nanopores: Molecular Dynamics simulations of nanoconfinement effects, M Sedghi and M Pini, FLUID PHASE EQUILIBRIA, 459, 196-207 (2018). (DOI: 10.1016/j.fluid.2017.12.017) abstract

Catastrophic depolymerization of microtubules driven by subunit shape change, JA Bollinger and MJ Stevens, SOFT MATTER, 14, 1748-1752 (2018). (DOI: 10.1039/c7sm02033c) abstract

Lattice induced crystallization of nanodroplets: the role of finite- size effects and substrate properties in controlling polymorphism, J Lam and JF Lutsko, NANOSCALE, 10, 4921-4926 (2018). (DOI: 10.1039/c7nr08705e) abstract

An intrinsic energy conversion mechanism via telescopic extension and retraction of concentric carbon nanotubes, ZR Guo and HW Zhang and JX Li and JT Leng and YY Zhang and TC Chang, NANOSCALE, 10, 4897-4903 (2018). (DOI: 10.1039/c7nr07971k) abstract

Synergistic interfacial effects of ionic liquids as sizing agents and surface modified carbon fibers, DJ Eyckens and L Servinis and C Scheffler and E Wolfel and B Demir and TR Walsh and LC Henderson, JOURNAL OF MATERIALS CHEMISTRY A, 6, 4504-4514 (2018). (DOI: 10.1039/c7ta10516a) abstract

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations, P Nicolini and R Capozza and P Restuccia and T Polcar, ACS APPLIED MATERIALS & INTERFACES, 10, 8937-8946 (2018). (DOI: 10.1021/acsami.7b17960) abstract

Engineering single-polymer micelle shape using nonuniform spontaneous surface curvature, B Moths and TA Witten, PHYSICAL REVIEW E, 97, 032505 (2018). (DOI: 10.1103/PhysRevE.97.032505) abstract

Inverse design of multicomponent assemblies, WD Pineros and BA Lindquist and RB Jadrich and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 148, 104509 (2018). (DOI: 10.1063/1.5021648) abstract

Quantum theory of multiscale coarse-graining, YN Han and J Jin and JW Wagner and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 148, 102335 (2018). (DOI: 10.1063/1.5010270) abstract

Molecular Dynamics Study of Hydrophilic Sphalerite (110) Surface as Modified by Normal and Branched Butylthiols, MH Anvari and QX Liu and ZH Xu and P Choi, LANGMUIR, 34, 3363-3373 (2018). (DOI: 10.1021/acs.langmuir.7b04303) abstract

Reduced Thermal Transport in the Graphene/MoS2/Graphene Heterostructure: A Comparison with Freestanding Monolayers, S Srinivasan and G Balasubramanian, LANGMUIR, 34, 3326-3335 (2018). (DOI: 10.1021/acs.langmuir.7b03974) abstract

Coupling of Nanoparticle Dynamics to Polymer Center-of-Mass Motion in Semidilute Polymer Solutions, RJ Chen and R Poling-Skutvik and A Nikoubashman and MP Howard and JC Conrad and JC Palmer, MACROMOLECULES, 51, 1865-1872 (2018). (DOI: 10.1021/acs.macromol.7b02441) abstract

Molecular Simulation of Thermoplastic Polyurethanes under Large Tensile Deformation, SZ Zhu and N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 51, 1850-1864 (2018). (DOI: 10.1021/acs.macromol.7b02367) abstract

Molecular Modeling of Cross-Linked Polymers with Complex Cure Pathways: A Case Study of Bismaleimide Resins, MS Radue and V Varshney and JW Baur and AK Roy and GM Odegard, MACROMOLECULES, 51, 1830-1840 (2018). (DOI: 10.1021/acs.macromol.7b01979) abstract

Chain Network: Key to the Ductile Behavior of Polymer Glasses, ZN Liu and XX Li and YX Zheng and SQ Wang and M Tsige, MACROMOLECULES, 51, 1666-1673 (2018). (DOI: 10.1021/acs.macromol.7b01764) abstract

Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy, H Songen and B Reischl and K Miyata and R Bechstein and P Raiteri and AL Rohl and JD Gale and T Fukuma and A Kuhnle, PHYSICAL REVIEW LETTERS, 120, 116101 (2018). (DOI: 10.1103/PhysRevLett.120.116101) abstract

Polyelectrolyte brush bilayers in weak interpenetration regime: Scaling theory and molecular dynamics simulations, PR Desai and S Sinha and S Das, PHYSICAL REVIEW E, 97, 032503 (2018). (DOI: 10.1103/PhysRevE.97.032503) abstract

Contributions of different degrees of freedom to thermal transport in the C-60 molecular crystal, S Kumar and C Shao and S Lu and AJH McGaughey, PHYSICAL REVIEW B, 97, 104303 (2018). (DOI: 10.1103/PhysRevB.97.104303) abstract

Sensitivity of electrospray molecular dynamics simulations to long- range Coulomb interaction models, NA Mehta and DA Levin, PHYSICAL REVIEW E, 97, 033306 (2018). (DOI: 10.1103/PhysRevE.97.033306) abstract

Molecular dynamics simulation of the coalescence and melting process of Au and Cu nano-clusters, C Gang and WC Jie and Z Peng, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850061 (2018). (DOI: 10.1142/S0217979218500613) abstract

Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential, S Takamoto and T Yamasaki and J Nara and T Ohno and C Kaneta and A Hatano and S Izumi, PHYSICAL REVIEW B, 97, 125411 (2018). (DOI: 10.1103/PhysRevB.97.125411) abstract

Profilin reduces aggregation and phase separation of huntingtin N-terminal fragments by preferentially binding to soluble monomers and oligomers, AE Posey and KM Ruff and TS Harmon and SL Crick and AM Li and MI Diamond and RV Pappu, JOURNAL OF BIOLOGICAL CHEMISTRY, 293, 3734-3746 (2018). (DOI: 10.1074/jbc.RA117.000357) abstract

Effect of Inorganic Salt Contaminants on the Dissolution of Kaolinite Basal Surfaces in Alkali Media: A Molecular Dynamics Study, ZN Khorshidi and XL Tan and Q Liu and P Choi, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4937-4944 (2018). (DOI: 10.1021/acs.jpcc.7b12581) abstract

Predicting Ion Association in Sodium Electrolytes: A Transferrable Model for Investigating Glymes, K Li and SRG Kankanamge and TK Weldeghiorghis and R Jorn and DG Kuroda and R Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4747-4756 (2018). (DOI: 10.1021/acs.jpcc.7b09995) abstract

Elastic fields, dipole tensors, and interaction between self- interstitial atom defects in bcc transition metals, SL Dudarev and PW Ma, PHYSICAL REVIEW MATERIALS, 2, 033602 (2018). (DOI: 10.1103/PhysRevMaterials.2.033602) abstract

Addressing the temperature transferability of structure based coarse graining models, D Rosenberger and NFA van der Vegt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 6617-6628 (2018). (DOI: 10.1039/c7cp08246k) abstract

Microscopic Origins of Poor Crystallinity in the Synthesis of Covalent Organic Framework COF-5, V Nguyen and M Grunwald, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3306-3311 (2018). (DOI: 10.1021/jacs.7b12529) abstract

Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles, SJ Cox and DJF Taylor and TGA Youngs and AK Soper and TS Totton and RG Chapman and M Arjmandi and MG Hodges and NT Skipper and A Michaelides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3277-3284 (2018). (DOI: 10.1021/jacs.7b12050) abstract

Efficient selection methods for black phosphorene nanoribbons, N Wei and Y Chen and YY Zhang and C Zhou and XL Hao and K Xu and K Cai and JG Chen, NANOSCALE, 10, 4385-4390 (2018). (DOI: 10.1039/c7nr08311d) abstract

Monolayer and bilayer polyaniline C3N: two-dimensional semiconductors with high thermal conductivity, Y Hong and JC Zhang and XC Zeng, NANOSCALE, 10, 4301-4310 (2018). (DOI: 10.1039/c7nr08458g) abstract

Acetate ion and its interesting solvation shell structure and dynamics, XL Zhang and R Kumar and DG Kuroda, JOURNAL OF CHEMICAL PHYSICS, 148, 094506 (2018). (DOI: 10.1063/1.5019363) abstract

Effect of a core-softened O-O interatomic interaction on the shock compression of fused silica, S Izvekov and NS Weingarten and EFC Byrd, JOURNAL OF CHEMICAL PHYSICS, 148, 094504 (2018). (DOI: 10.1063/1.5017586) abstract

Experimental determination of configurational entropy in a two- dimensional liquid under random pinning, I Williams and F Turci and JE Hallett and P Crowther and C Cammarota and G Biroli and CP Royall, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 094003 (2018). (DOI: 10.1088/1361-648X/aaa869) abstract

Thermal conductivity anisotropy in nanostructures and nanostructured materials, K Termentzidis, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 094003 (2018). (DOI: 10.1088/1361-6463/aaa82e) abstract

Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation, L Tang and TQ Wen and N Wang and Y Sun and F Zhang and ZJ Yang and KM Ho and CZ Wang, PHYSICAL REVIEW MATERIALS, 2, 033601 (2018). (DOI: 10.1103/PhysRevMaterials.2.033601) abstract

Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers, R Cheerla and M Krishnan, CHEMICAL PHYSICS, 502, 50-59 (2018). (DOI: 10.1016/j.chemphys.2018.01.005) abstract

Molecular dynamics study on permeability of water in graphene-carbon nanotube hybrid structure, ZQ Zhang and C Li and HL Liu and DH Ge and GG Cheng and JN Ding, ACTA PHYSICA SINICA, 67, 056102 (2018). (DOI: 10.7498/aps.67.20172424) abstract

Local yield stress statistics in model amorphous solids, A Barbot and M Lerbinger and A Hernandez-Garcia and R Garcia-Garcia and ML Falk and D Vandembroucq and S Patinet, PHYSICAL REVIEW E, 97, 033001 (2018). (DOI: 10.1103/PhysRevE.97.033001) abstract

Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide, PF Weck and KR Cochrane and S Root and JMD Lane and L Shulenburger and JH Carpenter and T Sjostrom and TR Mattsson and TJ Vogler, PHYSICAL REVIEW B, 97, 125106 (2018). (DOI: 10.1103/PhysRevB.97.125106) abstract

MD-based computational design of new engineered Ni-based nanocatalysts: An in-depth study of the underlying mechanism, A Kardani and B Mehrafrooz and A Montazeri, EUROPEAN PHYSICAL JOURNAL PLUS, 133, 88 (2018). (DOI: 10.1140/epjp/i2018-11888-0) abstract

The Stress-Dependent Activation Parameters for Dislocation Nucleation in Molybdenum Nanoparticles, D Chachamovitz and D Mordehai, SCIENTIFIC REPORTS, 8, 3915 (2018). (DOI: 10.1038/s41598-018-21868-y) abstract

Mechanical responses of a-axis GaN nanowires under axial loads, RJ Wang and CY Wang and YT Feng and C Tang, NANOTECHNOLOGY, 29, 095707 (2018). (DOI: 10.1088/1361-6528/aaa64d) abstract

Universal deformation pathways and flexural hardening of nanoscale 2D- material standing folds, H Chacham and APM Barboza and AB de Oliveira and CK de Oliveira and RJC Batista and BRA Neves, NANOTECHNOLOGY, 29, 095704 (2018). (DOI: 10.1088/1361-6528/aaa51e) abstract

Surface Segregation of Cyclic Chains in Binary Melts of Thin Polymer Films: The Influence of Constituent Concentration, FM Gaitho and M Tsige and GT Mola and G Pellicane, POLYMERS, 10, 324 (2018). (DOI: 10.3390/polym10030324) abstract

Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope, M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS, 11, 432 (2018). (DOI: 10.3390/ma11030432) abstract

A parallel fluid-solid coupling model using LAMMPS and Palabos based on the immersed boundary method, JF Tan and TR Sinno and SL Diamond, JOURNAL OF COMPUTATIONAL SCIENCE, 25, 89-100 (2018). (DOI: 10.1016/j.jocs.2018.02.006) abstract

Shaken and stirred: Random organization reduces viscosity and dissipation in granular suspensions, C Ness and R Mari and ME Cates, SCIENCE ADVANCES, 4, eaar3296 (2018). (DOI: 10.1126/sciadv.aar3296) abstract

Pressure-dependent Elastic Coefficients of -HMX from Molecular Simulations, N Mathew and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 43, 223-227 (2018). (DOI: 10.1002/prep.201700286) abstract

Small nanoparticles, surface geometry and contact forces, Y Takato and ME Benson and S Sen, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170723 (2018). (DOI: 10.1098/rspa.2017.0723) abstract

Vibration of carbon nanotubes with defects: order reduction methods, RB Hudson and A Sinha, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170555 (2018). (DOI: 10.1098/rspa.2017.0555) abstract

Non-parametric wall model and methods of identifying boundary conditions for moments in gas flow equations, M Liao and QD To and C Leonard and V Monchiet, PHYSICS OF FLUIDS, 30, 032008 (2018). (DOI: 10.1063/1.5016278) abstract

Ionic Correlations in Random Ionomers, BR Ma and TD Nguyen and VA Pryamitsyn and MO de la Cruz, ACS NANO, 12, 2311-2318 (2018). (DOI: 10.1021/acsnano.7b07432) abstract

Investigation of Crystalline and Amorphous Forms of Aluminum and Its Alloys: Computational Modeling and Experiment, S Shityakov and N Roewer and CY Forster and HT Tran and W Cai and JA Broscheit, NANO, 13, 1850026 (2018). (DOI: 10.1142/S1793292018500261) abstract

Atomic-scale investigation of physical adsorption of water molecules and aggressive ions to ettringite's surfaces, S Hajilar and B Shafei, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 513, 104-116 (2018). (DOI: 10.1016/j.jcis.2017.09.019) abstract

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations, HH Fu and JC Gumbart and HC Chen and XG Shao and WS Cai and C Chipot, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 58, 556-560 (2018). (DOI: 10.1021/acs.jcim.7b00695) abstract

Prediction and Characterization of the Microcrystal Structures of Coal with Molecular Simulation, XM Ma and XS Dong and YP Fan, ENERGY & FUELS, 32, 3097-3107 (2018). (DOI: 10.1021/acs.energyfuels.7b03698) abstract

Modified embedded-atom method interatomic potentials for pure Zn and Mg-Zn binary system, HS Jang and KM Kim and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 60, 200-207 (2018). (DOI: 10.1016/j.calphad.2018.01.003) abstract

Study on optical films with AgNWs using UV laser patterning, CT Pan and TL Yang and SY Wang and CK Yen and SP Ju and CW Hung and YL Shiue, OPTICAL MATERIALS, 77, 55-66 (2018). (DOI: 10.1016/j.optmat.2018.01.016) abstract

THz Generation and Detection by Fluorenone Based Organic Crystals, M Savoini and L Huber and H Cuppen and E Abreu and M Kubli and MJ Neugebauer and YL Duan and P Beaud and JL Xu and T Rasing and SL Johnson, ACS PHOTONICS, 5, 671-677 (2018). (DOI: 10.1021/acsphotonics.7b00792) abstract

Rheology of dense granular suspensions under extensional flow, O Cheal and C Ness, JOURNAL OF RHEOLOGY, 62, 501-512 (2018). (DOI: 10.1122/1.5004007) abstract

Multiple relaxation modes in suspensions of colloidal particles bridged by telechelic polymers, SH Wang and RG Larson, JOURNAL OF RHEOLOGY, 62, 477-490 (2018). (DOI: 10.1122/1.4995306) abstract

Molecular dynamics investigation of the mechanical behavior of multi- layered graphyne and its family under tensile loading, S Rouhi and H Pourmirzaagha, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 80, 299-312 (2018). (DOI: 10.1016/j.jmgm.2017.12.018) abstract

Mechanically enhanced grain boundary structural phase transformation in Cu, M Aramfard and C Deng, ACTA MATERIALIA, 146, 304-313 (2018). (DOI: 10.1016/j.actamat.2017.12.062) abstract

Origins and dissociation of pyramidal dislocations in magnesium and its alloys, ZG Ding and W Liu and H Sun and S Li and DL Zhang and YH Zhao and EJ Lavernia and YT Zhu, ACTA MATERIALIA, 146, 265-272 (2018). (DOI: 10.1016/j.actamat.2017.12.049) abstract

Kinetics of self-interstitial migration in bcc and fcc transition metals, S Bukkuru and U Bhardwaj and KS Rao and ADP Rao and M Warrier and MC Valsakumar, MATERIALS RESEARCH EXPRESS, 5, 035513 (2018). (DOI: 10.1088/2053-1591/aab418) abstract

Size Effect of Defects on the Mechanical Properties of Graphene, Y Park and S Hyun, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 72, 681-686 (2018). (DOI: 10.3938/jkps.72.681) abstract

Density determination and simulation of Inconel 718 alloy at normal and metastable liquid states, HP Wang and CH Zheng and PF Zou and SJ Yang and L Hu and B Wei, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 34, 436-439 (2018). (DOI: 10.1016/j.jmst.2017.10.014) abstract

Effect of Sub-T-g Annealing on the Corrosion Resistance of the Cu-Zr Amorphous Alloys, SS Shin and HK Kim and JC Lee and IM Park, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 31, 273-280 (2018). (DOI: 10.1007/s40195-017-0637-9) abstract

Nuclear quantum effects enter the mainstream, TE Markland and M Ceriotti, NATURE REVIEWS CHEMISTRY, 2, UNSP 0109 (2018). (DOI: 10.1038/s41570-017-0109) abstract

Understanding Aqueous Dispersibility of Boron Nitride Nanosheets from H-1 Solid State NMR and Reactive Molecular Dynamics, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4662-4669 (2018). (DOI: 10.1021/acs.jpcc.7b12288) abstract

Anisotropic Wetting Characteristics of Water Droplets on Phosphorene: Roles of Layer and Defect Engineering, S Chen and Y Cheng and G Zhang and QX Pei and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4622-4627 (2018). (DOI: 10.1021/acs.jpcc.7b10788) abstract

Morphology Evolution of Gradient-Alloyed CdxZn1-xSeyS1-y@ZnS Core-Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects, JL Tang and S Huang and ZH Li and HB Shen and Z Lv and HZ Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4583-4588 (2018). (DOI: 10.1021/acs.jpcc.7b12375) abstract

Effect of Defects on the Mechanical Deformation Mechanisms of Metal Organic Framework-5: A Molecular Dynamics Investigation, B Zheng and F Fu and LL Wang and JL Wang and LF Du and HL Du, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4300-4306 (2018). (DOI: 10.1021/acs.jpcc.7b10928) abstract

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method, TJ Giese and DM York, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1564-1582 (2018). (DOI: 10.1021/acs.jctc.7b01175) abstract

First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids, F Uhlig and J Zeman and J Smiatek and C Holm, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1471-1486 (2018). (DOI: 10.1021/acs.jctc.7b00903) abstract

The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks, SMJ Rogge and S Caroes and R Demuynck and M Waroquier and V Van Speybroeck and A Ghysels, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1186-1197 (2018). (DOI: 10.1021/acs.jctc.7b01134) abstract

Impacts of cone-structured interface and aperiodicity on nanoscalethermal transport in Si/Gesuperlattices, PF Ji and YM Rong and YW Zhang and Y Tang, FRONTIERS IN ENERGY, 12, 137-142 (2018). (DOI: 10.1007/s11708-018-0532-8) abstract

On the role of weak interface in crack blunting process in nanoscale layered composites, Y Li and Q Zhou and S Zhang and P Huang and KW Xu and F Wang and TJ Lu, APPLIED SURFACE SCIENCE, 433, 957-962 (2018). (DOI: 10.1016/j.apsusc.2017.10.002) abstract

Investigation of the interfacial properties of polyurethane/carbon nanotube hybrid composites: A molecular dynamics study, J Goclon and T Panczyk and K Winkler, APPLIED SURFACE SCIENCE, 433, 213-221 (2018). (DOI: 10.1016/j.apsusc.2017.09.192) abstract

Insight into the Microenvironments of the Metal-Ionic Liquid Interface during Electrochemical CO2 Reduction, HK Lim and Y Kwon and HS Kim and J Jeon and YH Kim and JA Lim and BS Kim and J Choi and H Kim, ACS CATALYSIS, 8, 2420-2427 (2018). (DOI: 10.1021/acscatal.7b03777) abstract

Molecular dynamics simulation of wetting and evaporation characteristics for sessile nanofluid nanodroplets, WL Qiang and BH Wang and Q Li and W Wang, CHEMICAL PHYSICS LETTERS, 695, 112-118 (2018). (DOI: 10.1016/j.cplett.2018.02.001) abstract

Dynamic evolution of aluminum nanoparticle impacted by RDX slab, N Wang and J Cheng and HB Li and F Du and CH Li and JJ Hu and JH Peng, CHEMICAL PHYSICS LETTERS, 695, 79-86 (2018). (DOI: 10.1016/j.cplett.2018.02.003) abstract

Fast water transport in graphene nanofluidic channels, Q Xie and MA Alibakhshi and SP Jiao and ZP Xu and M Hempel and J Kong and HG Park and CH Duan, NATURE NANOTECHNOLOGY, 13, 238-+ (2018). (DOI: 10.1038/s41565-017-0031-9) abstract

Thermal conductivity of single-wall MoS2 nanotubes, SQ Li and WH Qi and SY Xiong and DQ Yu, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 218 (2018). (DOI: 10.1007/s00339-018-1640-3) abstract

Effects of high pressure on microstructure evolution and crystallization mechanisms during solidification of nickel, HT Zhang and YF Mo and RS Liu and ZA Tian and HR Liu and ZY Hou and LL Zhou and YC Liang and P Peng, MATERIALS RESEARCH EXPRESS, 5, 036507 (2018). (DOI: 10.1088/2053-1591/aab0e0) abstract

Effect of deposition rate on melting point of copper film catalyst substrate at atomic scale, R Marimpul and I Syuhada and A Rosikhin and T Winata, MATERIALS RESEARCH EXPRESS, 5, 034003 (2018). (DOI: 10.1088/2053-1591/aab0f1) abstract

Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids, F Khabaz and Y Zhang and LJ Xue and EL Quitevis and EJ Maginn and R Khare, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2414-2424 (2018). (DOI: 10.1021/acs.jpcb.7b12236) abstract

Atomistic and Coarse-Grained Modeling of the Adsorption of Graphene Nanoflakes at the Oil-Water Interface, VR Ardham and F Leroy, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2396-2407 (2018). (DOI: 10.1021/acs.jpcb.7611173) abstract

Deformation Mechanisms in Nanotwinned Tungsten Nanopillars: Effects of Coherent Twin Boundary Spacing, SZ Xu and SZ Chavoshi and YQ Su, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 12, 1700399 (2018). (DOI: 10.1002/pssr.201700399) abstract

Proliferation of twinning in hexagonal close-packed metals: Application to magnesium, D Sun and M Ponga and K Bhattacharya and M Ortiz, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 112, 368-384 (2018). (DOI: 10.1016/j.jmps.2017.12.009) abstract

Investigation of Lubricant Transfer and Lubricant Fragmentation in a Hard Disk Drive, YW Seo and A Rosenkranz and FE Talke, TRIBOLOGY LETTERS, 66, 17 (2018). (DOI: 10.1007/s11249-017-0970-1) abstract

Thickening Mechanisms of Polyisobutylene in Polyalphaolefin, M Len and US Ramasamy and S Lichter and A Martini, TRIBOLOGY LETTERS, 66, 5 (2018). (DOI: 10.1007/s11249-017-0960-3) abstract

Size of the Plastic Zone Produced by Nanoscratching, IA Alhafez and CJ Ruestes and HM Urbassek, TRIBOLOGY LETTERS, 66, 20 (2018). (DOI: 10.1007/s11249-017-0967-9) abstract

Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals, XP Liu and P Lu and H Zhai and YC Wu, MATERIALS RESEARCH EXPRESS, 5, 035001 (2018). (DOI: 10.1088/2053-1591/aaaff7) abstract

Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study, A Kumar and V Sudarkodi and PV Parandekar and NK Sinha and O Prakash and NN Nair and S Basu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 035012 (2018). (DOI: 10.1088/1361-651X/aaa9e2) abstract

Molecular investigation of the interactions of carbon dioxide and methane with kerogen: Application in enhanced shale gas recovery, M Pathak and H Huang and P Meakin and M Deo, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 51, 1-8 (2018). (DOI: 10.1016/j.jngse.2017.12.021) abstract

GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code, JC E and L Wang and S Chen and YY Zhang and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 25, 604-611 (2018). (DOI: 10.1107/S1600577517016733) abstract

Simulation and Experimental Study on Thermal Conductivity of EMIMDEP+H2O+SWCNTs Nanofluids as a New Working Pairs, C Li and ZC Zhao and XD Zhang and TY Li, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 39, 41 (2018). (DOI: 10.1007/s10765-018-2359-2) abstract

Thermochromic halide perovskite solar cells, J Lin and ML Lai and LT Dou and CS Kley and H Chen and F Peng and JL Sun and DL Lu and SA Hawks and CL Xie and F Cui and AP Alivisatos and DT Limmer and PD Yang, NATURE MATERIALS, 17, 261-+ (2018). (DOI: 10.1038/s41563-017-0006-0) abstract

Quantitative relations between interaction parameter, miscibility and function in organic solar cells, L Ye and HW Hu and M Ghasemi and TH Wang and BA Collins and JH Kim and K Jiang and JH Carpenter and H Li and ZK Li and T McAfee and JB Zhao and XK Chen and JLY Lai and TX Ma and JL Bredas and H Yan and H Ade, NATURE MATERIALS, 17, 253-260 (2018). (DOI: 10.1038/s41563-017-0005-1) abstract

A multisurface constitutive model for highly cross-linked polymers with yield data obtained from molecular dynamics simulations, P Areias and N Vu-Bac and T Rabczuk, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 14, 21-36 (2018). (DOI: 10.1007/s10999-016-9358-x) abstract

Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations, SC Rismiller and MM Groves and M Meng and Y Dong and J Lin, FUEL, 215, 835-843 (2018). (DOI: 10.1016/j.fuel.2017.11.108) abstract

Size effects of NiTi nanoparticle on thermally induced martensitic phase transformation, ZB Chen and SJ Qin and JX Shang and FH Wang and Y Chen, INTERMETALLICS, 94, 47-54 (2018). (DOI: 10.1016/j.intermet.2017.12.012) abstract

Temperature and strain-rate dependent mechanical properties of single- layer borophene, ZD Sha and QX Pei and K Zhou and ZL Dong and YW Zhang, EXTREME MECHANICS LETTERS, 19, 39-45 (2018). (DOI: 10.1016/j.eml.2017.12.008) abstract

Packing of flexible nanofibers in vesicles, GJ Zou and X Yi and WP Zhu and HJ Gao, EXTREME MECHANICS LETTERS, 19, 20-26 (2018). (DOI: 10.1016/j.eml.2017.12.003) abstract

Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics, R Aguirre and JJ Chavez and JJ Li and XW Zhou and SF Almeida and C Wolden and D Zubia, IEEE JOURNAL OF PHOTOVOLTAICS, 8, 594-599 (2018). (DOI: 10.1109/JPHOTOV.2017.2782565) abstract

Kinetic Monte Carlo model for 1-D migration in a field of strong traps: Application to self-interstitial clusters in W-Re alloys, G Bonny and N Castin and A Bakaev and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 144, 355-362 (2018). (DOI: 10.1016/j.commatsci.2017.12.024) abstract

Temperature-based plastic deformation mechanism of Cu/Ag nanocomposites: A molecular dynamics study, A Kardani and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 144, 223-231 (2018). (DOI: 10.1016/j.commatsci.2017.12.041) abstract

Brittle-to-ductile transition in fracture of few-layered black phosphorus ribbons under uniaxial stretching, L Wang and K Cai, COMPUTATIONAL MATERIALS SCIENCE, 144, 210-215 (2018). (DOI: 10.1016/j.commatsci.2017.12.034) abstract

Kapitza conductance of symmetric tilt grain boundaries of monolayer boron nitride, MSR Elapolu and A Tabarraei, COMPUTATIONAL MATERIALS SCIENCE, 144, 161-169 (2018). (DOI: 10.1016/j.commatsci.2017.12.019) abstract

Effect of strain on thermal conductivity of amorphous silicon dioxide thin films: A molecular dynamics study, HQ Gu and HR Wang, COMPUTATIONAL MATERIALS SCIENCE, 144, 133-138 (2018). (DOI: 10.1016/j.commatsci.2017.12.016) abstract

Grain size effects on indentation-induced plastic deformation and amorphization process of polycrystalline silicon, JJ Fan and J Li and ZW Huang and PH Wen and CG Bailey, COMPUTATIONAL MATERIALS SCIENCE, 144, 113-119 (2018). (DOI: 10.1016/j.commatsci.2017.12.017) abstract

Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties, A Mobaraki and A Kandemir and H Yapicioglu and O Gulseren and C Sevik, COMPUTATIONAL MATERIALS SCIENCE, 144, 92-98 (2018). (DOI: 10.1016/j.commatsci.2017.12.005) abstract

Mechanism of intrinsic diffusion in the core of screw dislocations in FCC metals - A molecular dynamics study, S Soltani and N Abdolrahim and P Sepehrband, COMPUTATIONAL MATERIALS SCIENCE, 144, 50-55 (2018). (DOI: 10.1016/j.commatsci.2017.11.048) abstract

Strengthening mechanisms of graphene coated copper under nanoindentation, YB Zhao and XH Peng and T Fu and XF Zhu and N Hu and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 144, 42-49 (2018). (DOI: 10.1016/j.commatsci.2017.12.009) abstract

Classical and quantum calculations of the temperature dependence of the free energy of argon, WW Xu and AP Horsfield and D Wearing and PD Lee, COMPUTATIONAL MATERIALS SCIENCE, 144, 36-41 (2018). (DOI: 10.1016/j.commatsci.2017.12.001) abstract

A spatial decomposition parallel algorithm for a concurrent atomistic- continuum simulator and its preliminary applications, H Chen and SZ Xu and WX Li and R Ji and T Phan and LM Xiong, COMPUTATIONAL MATERIALS SCIENCE, 144, 1-10 (2018). (DOI: 10.1016/j.commatsci.2017.11.051) abstract

Scaling of brittle failure: strength versus toughness, L Brochard and S Souguir and K Sab, INTERNATIONAL JOURNAL OF FRACTURE, 210, 153-166 (2018). (DOI: 10.1007/s10704-018-0268-9) abstract

Cavitation in epoxies under composite-like stress states, A Neogi and N Mitra and R Talreja, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 106, 52-58 (2018). (DOI: 10.1016/j.compositesa.2017.12.003) abstract

Computational modeling of single-cell mechanics and cytoskeletal mechanobiology, V Rajagopal and WR Holmes and PVS Lee, WILEY INTERDISCIPLINARY REVIEWS-SYSTEMS BIOLOGY AND MEDICINE, 10, e1407 (2018). (DOI: 10.1002/wsbm.1407) abstract

Effects of substrate surface roughness and nano/micro particle additive size on friction and wear in lubricated sliding, L Pena-Paras and HY Gao and D Maldonado-Cortes and A Vellore and P Garcia-Pineda and OE Montemayor and KL Nava and A Martini, TRIBOLOGY INTERNATIONAL, 119, 88-98 (2018). (DOI: 10.1016/j.triboint2017.09.009) abstract

Multi-layer graphene reinforced aluminum - Manufacturing of high strength composite by friction stir alloying, S Dixit and A Mahata and DR Mahapatra and SV Kailas and K Chattopadhyaya, COMPOSITES PART B-ENGINEERING, 136, 63-71 (2018). (DOI: 10.1016/j.compositesb.2017.10.028) abstract

A Mesoscale Model for Diffusion and Permeation of Shale Gas at Geological Depth, TX Tong and DP Cao, AICHE JOURNAL, 64, 1059-1066 (2018). (DOI: 10.1002/aic.15982) abstract

A domain specific language for performance portable molecular dynamics algorithms, WR Saunders and J Grant and EH Muller, COMPUTER PHYSICS COMMUNICATIONS, 224, 119-135 (2018). (DOI: 10.1016/j.cpc.2017.11.006) abstract

mdFoam plus : Advanced molecular dynamics in OpenFOAM, SM Longshaw and MK Borg and SB Ramisetti and J Zhang and DA Lockerby and DR Emerson and JM Reese, COMPUTER PHYSICS COMMUNICATIONS, 224, 1-21 (2018). (DOI: 10.1016/j.cpc.2017.09.029) abstract

New model of ethylene glycol intercalate in smectites for XRD modelling, M Szczerba and K Ufer, APPLIED CLAY SCIENCE, 153, 113-123 (2018). (DOI: 10.1016/j.clay.2017.12.010) abstract

A molecular dynamics study of liquid layering and thermal conductivity enhancement in nanoparticle suspensions, J Paul and AK Madhu and UB Jayadeep and CB Sobhan and GP Peterson, HEAT AND MASS TRANSFER, 54, 785-791 (2018). (DOI: 10.1007/s00231-017-2175-4) abstract

Aqueous process intensification through enhanced oxygen mass transfer using oxygen vector: An application to cleaner leaching, S Sinha and D Mishra and A Agrawal and KK Sahu, JOURNAL OF CLEANER PRODUCTION, 176, 452-462 (2018). (DOI: 10.1016/j.jclepro.2017.12.122) abstract

Tunable electron and phonon properties of folded single-layer molybdenum disulfide, J Peng and PW Chung and M Dubey and RR Namburu, NANO RESEARCH, 11, 1541-1553 (2018). (DOI: 10.1007/s12274-017-1770-5) abstract

Mechanical response of two polyimides through coarse-grained molecular dynamics simulations, V Sudarkodi and K Sooraj and NN Nair and S Basu and PV Parandekar and NK Sinha and O Prakash and T Tsotsis, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025013 (2018). (DOI: 10.1088/1361-651X/aa9ee4) abstract

Computational study on thermal conductivity of defective carbon nanomaterials: carbon nanotubes versus graphene nanoribbons, L Cui and YD Zhang and XZ Du and GS Wei, JOURNAL OF MATERIALS SCIENCE, 53, 4242-4251 (2018). (DOI: 10.1007/s10853-017-1874-z) abstract

Glass composites reinforced with silicon-doped carbon nanotubes, JX Lu and M Luo and BI Yakobson, CARBON, 128, 231-236 (2018). (DOI: 10.1016/j.carbon.2017.11.074) abstract

Stability of vacancy-type defect clusters in Ni based on first- principles and molecular dynamics simulations, SJ Zhao and YW Zhang and WJ Weber, SCRIPTA MATERIALIA, 145, 71-75 (2018). (DOI: 10.1016/j.scriptamat.2017.10.003) abstract

Deformation twinning in response to cracking in Al: An in situ TEM and molecular dynamics study, ZD Kou and YQ Yang and LX Yang and W Zhang and B Huang and X Luo, SCRIPTA MATERIALIA, 145, 28-32 (2018). (DOI: 10.1016/j.scriptamat.2017.10.013) abstract

Molecular Dynamics Simulation of Water Confinement in Disordered Aluminosilicate Subnanopores, T Ohkubo and S Gin and M Collin and Y Iwadate, SCIENTIFIC REPORTS, 8, 3761 (2018). (DOI: 10.1038/s41598-018-22015-3) abstract

Molecular dynamics of the halloysite nanotubes, DA Prishchenko and EV Zenkov and VV Mazurenko and RF Fakhrullin and YM Lvov and VG Mazurenko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5841-5849 (2018). (DOI: 10.1039/c7cp06575b) abstract

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water, A Fredon and HM Cuppen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5569-5577 (2018). (DOI: 10.1039/c7cp06136f) abstract

Simultaneous uniaxial extensional deformation and cylindrical confinement of block copolymers using non-equilibrium molecular dynamics, GL Shebert and YL Joo, SOFT MATTER, 14, 1389-1396 (2018). (DOI: 10.1039/c7sm01889d) abstract

Capillary waves as eigenmodes of the density correlation at liquid surfaces, J Hernandez-Munoz and E Chacon and P Tarazona, JOURNAL OF CHEMICAL PHYSICS, 148, 084702 (2018). (DOI: 10.1063/1.5020764) abstract

Kosmotropic effect leads to LCST decrease in thermoresponsive polymer solutions, S Bharadwaj and PBS Kumar and S Komura and AP Deshpande, JOURNAL OF CHEMICAL PHYSICS, 148, 084903 (2018). (DOI: 10.1063/1.5012838) abstract

Nanoscale Probing of Interaction in Atomically Thin Layered Materials, H Rokni and W Lu, ACS CENTRAL SCIENCE, 4, 288-297 (2018). (DOI: 10.1021/acscentsci.7b00590) abstract

The disclosure of mesoscale behaviour of a 3d-SMM monolayer on Au(111) through a multilevel approach, GF Garcia and A Lunghi and F Totti and R Sessoli, NANOSCALE, 10, 4096-4104 (2018). (DOI: 10.1039/c7nr06320b) abstract

Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination, M Raju and PB Govindaraju and ACT van Duin and M Ihme, NANOSCALE, 10, 3969-3980 (2018). (DOI: 10.1039/c7nr07963j) abstract

Effect of confinement on anharmonic phonon scattering and thermal conductivity in pristine silicon nanowires, Z Rashid and LY Zhu and W Li, PHYSICAL REVIEW B, 97, 075441 (2018). (DOI: 10.1103/PhysRevB.97.075441) abstract

Tunable thermal rectification in graphene/hexagonal boron nitride hybrid structures, XK Chen and JW Hu and XJ Wu and P Jia and ZH Peng and KQ Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 085103 (2018). (DOI: 10.1088/1361-6463/aaa7c2) abstract

Lattice response to the relaxation of electronic pressure of ultrafast laser-irradiated copper and nickel nanofilms, J Zhang and XL Cheng and NL He and GQ Yan, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 085401 (2018). (DOI: 10.1088/1361-648X/aaa642) abstract

Tuning Drop Motion by Chemical Chessboard-Patterned Surfaces: A Many- Body Dissipative Particle Dynamics Study, CS Lin and S Chen and LL Xiao and Y Liu, LANGMUIR, 34, 2708-2715 (2018). (DOI: 10.1021/acs.langmuir.7b04162) abstract

Interpretation of the Vibrational Spectra of Glassy Polymers Using Coarse-Grained Simulations, R Milkus and C Ness and VV Palyulin and J Weber and A Lapkin and A Zaccone, MACROMOLECULES, 51, 1559-1572 (2018). (DOI: 10.1021/acs.macromol.7b02352) abstract

Atomic Structure of Intrinsic and Electron-Irradiation-Induced Defects in MoTe2, K Elibol and T Susi and G Argentero and MRA Monazam and TJ Pennycook and JC Meyer and J Kotakoski, CHEMISTRY OF MATERIALS, 30, 1230-1238 (2018). (DOI: 10.1021/acs.chemmater.7b03760) abstract

Impact of local symmetry breaking on the physical properties of tetrahedral liquids, R Shi and H Tanaka, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 1980-1985 (2018). (DOI: 10.1073/pnas.1717233115) abstract

Immobile defects in ferroelastic walls: Wall nucleation at defect sites, X He and EKH Salje and X Ding and J Sun, APPLIED PHYSICS LETTERS, 112, 092904 (2018). (DOI: 10.1063/1.5021542) abstract

Local structure evolutions of metallic glasses during shear deformation investigated by computer simulations, MH Yang and JH Li and BX Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 735, 1023-1030 (2018). (DOI: 10.1016/j.jallcom.2017.11.150) abstract

Precipitation of binary quasicrystals along dislocations, ZQ Yang and LF Zhang and MF Chisholm and XZ Zhou and HQ Ye and SJ Pennycook, NATURE COMMUNICATIONS, 9, 809 (2018). (DOI: 10.1038/s41467-018-03250-8) abstract

Closed-edged bilayer phosphorene nanoribbons producing from collapsing armchair phosphorene nanotubes, XB Liao and H Xiao and XB Lu and YL Chen and XY Shi and X Chen, NANOTECHNOLOGY, 29, 085707 (2018). (DOI: 10.1088/1361-6528/aaa52d) abstract

Mechanical characterization of diesel soot nanoparticles: in situ compression in a transmission electron microscope and simulations, IZ Jenei and F Dassenoy and T Epicier and A Khajeh and A Martini and D Uy and H Ghaednia and A Gangopadhyay, NANOTECHNOLOGY, 29, 085703 (2018). (DOI: 10.1088/1361-6528/aaa2aa) abstract

Solvation of Methyl Lactate in Water: Molecular Dynamics Studies, S Palchowdhury and BL Bhargava, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 2113-2120 (2018). (DOI: 10.1021/acs.jpcb.7b12248) abstract

Molecular-Level Recognition of Interaction Mechanism between Graphene Oxides in Solvent Media, YZ Jin and ZJ Xu and YA Guo and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4063-4072 (2018). (DOI: 10.1021/acs.jpcc.7b12017) abstract

Dynamic behavior of a rotary nanomotor in argon environments, K Cai and J Shi and JZ Yu and QH Qin, SCIENTIFIC REPORTS, 8, 3511 (2018). (DOI: 10.1038/s41598-018-21694-2) abstract

First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary, SF Yang and NX Zhou and H Zheng and SP Ong and J Luo, PHYSICAL REVIEW LETTERS, 120, 085702 (2018). (DOI: 10.1103/PhysRevLett.120.085702) abstract

Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride, YF Li and AR Wei and H Ye and HM Yao, NANOSCALE, 10, 3497-3508 (2018). (DOI: 10.1039/c7nr07306b) abstract

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface, YT Yu and NMA Krishnan and MM Smedskjaer and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 148, 074503 (2018). (DOI: 10.1063/1.5010934) abstract

Effects of chemically heterogeneous nanoparticles on polymer dynamics: insights from molecular dynamics simulations, ZJ Zheng and FZ Li and J Liu and R Pastore and G Raos and YP Wu and LQ Zhang, SOFT MATTER, 14, 1219-1226 (2018). (DOI: 10.1039/c7sm02414b) abstract

Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings, SV Pyrlin and NDM Hine and AW Kleij and MMD Ramos, SOFT MATTER, 14, 1181-1194 (2018). (DOI: 10.1039/c7sm02371e) abstract

Reduction of the thermal conductivity of a graphene/hBN heterobilayer via interlayer sp(3) bonds, T Iwata and K Shintani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5217-5226 (2018). (DOI: 10.1039/c7cp07345c) abstract

Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study, K Termentzidis and M Isaiev and A Salnikova and I Belabbas and D Lacroix and J Kioseoglou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5159-5172 (2018). (DOI: 10.1039/c7cp07821h) abstract

Molecular dynamics simulation of a nanofluidic energy absorption system: effects of the chiral vector of carbon nanotubes, SH Ganjiani and AH Nezhad, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 5140-5148 (2018). (DOI: 10.1039/c7cp07395j) abstract

Molecular investigation of evaporation of biodroplets containing single-strand DNA on graphene surface, F Akbari and M Foroutan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4936-4952 (2018). (DOI: 10.1039/c7cp07932j) abstract

Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions, CF Woellner and LD Machado and PAS Autreto and JM de Sousa and DS Galvao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4911-4916 (2018). (DOI: 10.1039/c7cp07402f) abstract

Atomistic insights into the nanofluid transport through an ultra- confined capillary, X Wang and ZL Zhang and O Torsaeter and JY He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4831-4839 (2018). (DOI: 10.1039/c7cp08140e) abstract

Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model, ST Sun and BR Ramachandran and CD Wick, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 075002 (2018). (DOI: 10.1088/1361-648X/aaa52c) abstract

Multimodal, pH Sensitive, and Magnetically Assisted Carrier of Doxorubicin Designed and Analyzed by Means of Computer Simulations, P Wolski and K Nieszporek and T Panczyk, LANGMUIR, 34, 2543-2550 (2018). (DOI: 10.1021/acs.langmuir.7b04211) abstract

Biomining of MoS2 with Peptide-based Smart Biomaterials, S Cetinel and WZ Shen and M Aminpour and P Bhomkar and F Wang and ER Borujeny and K Sharma and N Nayebi and C Montemagno, SCIENTIFIC REPORTS, 8, 3374 (2018). (DOI: 10.1038/s41598-018-21692-4) abstract

Generalized thermodynamics of phase equilibria in scalar active matter, AP Solon and J Stenhammar and ME Cates and Y Kafri and J Tailleur, PHYSICAL REVIEW E, 97, 020602 (2018). (DOI: 10.1103/PhysRevE.97.020602) abstract

Distributions of pore sizes and atomic densities in binary mixtures revealed by molecular dynamics simulations, MA Makeev and NV Priezjev, PHYSICAL REVIEW E, 97, 023002 (2018). (DOI: 10.1103/PhysRevE.97.023002) abstract

Water Diffusion Mechanism in Carbon Nanotube and Polyamide Nanocomposite Reverse Osmosis Membranes: A Possible Percolation-Hopping Mechanism, T Araki and R Cruz-Silva and S Tejima and J Ortiz-Medina and A Morelos-Gomez and K Takeuchi and T Hayashi and M Terrones and M Endo, PHYSICAL REVIEW APPLIED, 9, 024018 (2018). (DOI: 10.1103/PhysRevApplied.9.024018) abstract

Molecular dynamics simulations of gallium nitride nanosheets under uniaxial and biaxial tensile loads, S Rouhi and H Pourmirzaagha and MO Bidgoli, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 32, 1850051 (2018). (DOI: 10.1142/S0217979218500510) abstract

On mechanical behaviors of few-layer black phosphorus, LL Li and J Yang, SCIENTIFIC REPORTS, 8, 3227 (2018). (DOI: 10.1038/s41598-018-21633-1) abstract

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential, IL Geada and H Ramezani-Dakhel and T Jamil and M Sulpizi and H Heinz, NATURE COMMUNICATIONS, 9, 716 (2018). (DOI: 10.1038/s41467-018-03137-8) abstract

Stability of a stationary plane-parallel flow of a ternary fluid between two vertical plates maintained at constant different temperatures, T Lyubimova and N Lobov and V Shevtsova, EUROPEAN PHYSICAL JOURNAL E, 41, 23 (2018). (DOI: 10.1140/epje/i2018-11628-5) abstract

Effects of electrostatic interactions on ligand dissociation kinetics, A Erbas and MO de la Cruz and JF Marko, PHYSICAL REVIEW E, 97, 022405 (2018). (DOI: 10.1103/PhysRevE.97.022405) abstract

Role of first-neighbor geometry in the electronic and mechanical properties of atomic contacts, C Sabater and W Dednam and MR Calvo and MA Fernandez and C Untiedt and MJ Caturla, PHYSICAL REVIEW B, 97, 075418 (2018). (DOI: 10.1103/PhysRevB.97.075418) abstract

Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations, XB Yuan and YS Wang, NANOTECHNOLOGY, 29, 075705 (2018). (DOI: 10.1088/1361-6528/aaa2db) abstract

A nano continuous variable transmission system from nanotubes, K Cai and J Shi and YM Xie and QH Qin, NANOTECHNOLOGY, 29, 075707 (2018). (DOI: 10.1088/1361-6528/aaa286) abstract

Molecular dynamics simulations of structural and melting properties of Li2SiO3, SG Ma and SC Li and T Gao and YH Shen and XJ Chen and CJ Xiao and TC Lu, CERAMICS INTERNATIONAL, 44, 3381-3387 (2018). (DOI: 10.1016/j.ceramint.2017.11.128) abstract

Development of a Coarse-Grained Model of Collagen-Like Peptide (CLP) for Studies of CLP Triple Helix Melting, JE Condon and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1929-1939 (2018). (DOI: 10.1021/acs.jpcb.7b10916) abstract

Molecular Dynamics Simulations of the Oil-Detachment from the Hydroxylated Silica Surface: Effects of Surfactants, Electrostatic Interactions, and Water Flows on the Water Molecular Channel Formation, J Tang and Z Qu and JH Luo and LY He and PM Wang and P Zhang and XQ Tang and Y Pei and B Ding and BL Peng and YQ Huang, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1905-1918 (2018). (DOI: 10.1021/acs.jpcb.7b09716) abstract

Molecular Dynamics Simulation of Basal Spacing, Energetics, and Structure Evolution of a Kaolinite-Formamide Intercalation Complex and Their Interfacial Interaction, S Zhang and QF Liu and F Gao and BJ Teppen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3341-3349 (2018). (DOI: 10.1021/acs.jpcc.7b10234) abstract

Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk?, L Raguette and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3219-3232 (2018). (DOI: 10.1021/acs.jpcc.7b11472) abstract

Debye temperature for binary alloys and its relationship with cohesive energy, KW Tang and TR Wang and WH Qi and YJ Li, PHYSICA B-CONDENSED MATTER, 531, 95-101 (2018). (DOI: 10.1016/j.physb.2017.12.025) abstract

Tensile behavior of Cu50Zr50 metallic glass nanowire with a B2 crystalline precipitate, M Sepulveda-Macias and N Amigo and G Gutierrez, PHYSICA B-CONDENSED MATTER, 531, 64-69 (2018). (DOI: 10.1016/j.physb.2017.12.005) abstract

Diffusion coefficients of Mg isotopes in MgSiO3 and Mg2SiO4 melts calculated by first-principles molecular dynamics simulations, XH Liu and YH Qi and DY Zheng and C Zhou and LX He and F Huang, GEOCHIMICA ET COSMOCHIMICA ACTA, 223, 364-376 (2018). (DOI: 10.1016/j.gca.2017.12.007) abstract

Wetting properties of structured interfaces composed of surface- attached spherical nanoparticles, B Bhattarai and NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 143, 497-504 (2018). (DOI: 10.1016/j.commatsci.2017.11.036) abstract

Deformation mechanisms at multiple pop-ins under spherical nanoindentation of (111) Si, J Han and JP Sun and S Xu and D Song and H Liu and Y Han and L Fang, COMPUTATIONAL MATERIALS SCIENCE, 143, 480-485 (2018). (DOI: 10.1016/j.commatsci.2017.11.052) abstract

Molecular dynamics simulation of cyclic indentation in Fe-based amorphous alloy, HR Lashgari and C Tang and D Chu and S Li, COMPUTATIONAL MATERIALS SCIENCE, 143, 473-479 (2018). (DOI: 10.1016/j.commatsci.2017.11.045) abstract

The cluster-plus-glue-atom models of solid solution CuNi alloys: A first-principles study, J Lu and SY Ma and XX Wang and SQ Wang, COMPUTATIONAL MATERIALS SCIENCE, 143, 439-445 (2018). (DOI: 10.1016/j.commatsci.2017.11.046) abstract

Strain induced phase transformation in zirconium thin films, Z Islam and A Haque, COMPUTATIONAL MATERIALS SCIENCE, 143, 425-430 (2018). (DOI: 10.1016/j.commatsci.2017.11.032) abstract

Atomistic insights into the prismatic dislocation loop on Al (100) during nanoindentation investigated by molecular dynamics, SS Jiao and WJ Tu and PG Zhang and W Zhang and LG Qin and ZM Sun and J Chen, COMPUTATIONAL MATERIALS SCIENCE, 143, 384-390 (2018). (DOI: 10.1016/j.commatsci.2017.11.031) abstract

Crystallization behaviors and mechanical properties of carbon nanotube encapsulated copper nanowires, YG Zheng and J Sun and HF Ye and JY Zhang and HW Zhang, COMPUTATIONAL MATERIALS SCIENCE, 143, 350-359 (2018). (DOI: 10.1016/j.commatsci.2017.11.012) abstract

Orientation dependence in nanocutting of Fe single crystals: A molecular-dynamics study, IA Alhafez and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 143, 286-294 (2018). (DOI: 10.1016/j.commatsci.2017.11.013) abstract

Molecular dynamics simulation of the melting behavior of copper nanorod, JC Zhang and XY Wang and YY Zhu and TL Shi and ZR Tang and M Li and GL Liao, COMPUTATIONAL MATERIALS SCIENCE, 143, 248-254 (2018). (DOI: 10.1016/j.commatsci.2017.11.011) abstract

Simulation of defect formation, amorphization and cluster formation processes in nc-TiN/a-Si3N4 nanocomposite under Xe irradiation, VV Uglov and IV Safronov and GE Remnev and IA Saladukhin and NT Kvasov and NN Dorozhkin and VI Shymanski, COMPUTATIONAL MATERIALS SCIENCE, 143, 143-156 (2018). (DOI: 10.1016/j.commatsci.2017.10.046) abstract

Effects of recovery and side flow on surface generation in nano-cutting of single crystal silicon, FF Xu and FZ Fang and XD Zhang, COMPUTATIONAL MATERIALS SCIENCE, 143, 133-142 (2018). (DOI: 10.1016/j.commatsci.2017.11.002) abstract

Effect of symmetric and asymmetric tilt grain boundaries on the tensile behaviour of bcc-Niobium, D Singh and A Parashar, COMPUTATIONAL MATERIALS SCIENCE, 143, 126-132 (2018). (DOI: 10.1016/j.commatsci.2017.11.005) abstract

Predicted structural and mechanical properties of activated carbon by molecular simulation, PY Yang and SP Ju and SM Huang, COMPUTATIONAL MATERIALS SCIENCE, 143, 43-54 (2018). (DOI: 10.1016/j.commatsci.2017.10.051) abstract

Molecular dynamics based simulations to study failure morphology of hydroxyl and epoxide functionalised graphene, A Verma and A Parashar, COMPUTATIONAL MATERIALS SCIENCE, 143, 15-26 (2018). (DOI: 10.1016/j.commatsci.2017.10.048) abstract

Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations, O Adjaoud and K Albe, ACTA MATERIALIA, 145, 322-330 (2018). (DOI: 10.1016/j.actamat.2017.12.014) abstract

Elasticity and strength of silica aerogels: A molecular dynamics study on large volumes, W Goncalves and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, ACTA MATERIALIA, 145, 165-174 (2018). (DOI: 10.1016/j.actamat.2017.12.005) abstract

Sample-size-dependent surface dislocation nucleation in nanoscale crystals, QJ Li and B Xu and S Hara and J Li and E Ma, ACTA MATERIALIA, 145, 19-29 (2018). (DOI: 10.1016/j.actamat.2017.11.048) abstract

Metastable phase transformation and deformation twinning induced hardening-stiffening mechanism in compression of silicon nanoparticles, Y Hong and N Zhang and MA Zaeem, ACTA MATERIALIA, 145, 8-18 (2018). (DOI: 10.1016/j.actamat.2017.11.034) abstract

Model of directed lines for square ice with second-neighbor and third- neighbor interactions, MV Kirov, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 492, 2046-2055 (2018). (DOI: 10.1016/j.physa.2017.11.122) abstract

Size-dependent torsional deformation of silicon nanowires, XR Zhuo and HG Beom, MATERIALS LETTERS, 213, 48-50 (2018). (DOI: 10.1016/j.matlet.2017.11.011) abstract

A dissipative particle dynamics method for arbitrarily complex geometries, Z Li and X Bian and YH Tang and GE Karniadakis, JOURNAL OF COMPUTATIONAL PHYSICS, 355, 534-547 (2018). (DOI: 10.1016/j.jcp.2017.11.014) abstract

A compatible high-order meshless method for the Stokes equations with applications to suspension flows, N Trask and M Maxey and XZ Hu, JOURNAL OF COMPUTATIONAL PHYSICS, 355, 310-326 (2018). (DOI: 10.1016/j.jcp.2017.10.039) abstract

The extent of the glass transition from molecular simulation revealing an overcrank effect, F Godey and A Fleury and A Ghoufi and A Soldera, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 255-261 (2018). (DOI: 10.1002/jcc.25069) abstract

Chemically bound water in brown coal and impact of ambient oxidation on its characteristics, S Kim, FUEL, 214, 293-299 (2018). (DOI: 10.1016/j.fuel.2017.10.018) abstract

Structure and Gas Transport at the Polymer-Zeolite Interface: Insights from Molecular Dynamics Simulations, RC Dutta and SK Bhatia, ACS APPLIED MATERIALS & INTERFACES, 10, 5992-6005 (2018). (DOI: 10.1021/acsami.7b17470) abstract

An analytic investigation for the edge effect on mechanical properties of graphene nanoribbons, GR Han and JS Sun and JW Jiang, JOURNAL OF APPLIED PHYSICS, 123, 064301 (2018). (DOI: 10.1063/1.5012562) abstract

Carbon diffusion paths and segregation at high-angle tilt grain boundaries in alpha-Fe studied by using a kinetic activation-relation technique, OA Restrepo and N Mousseau and M Trochet and F El-Mellouhi and O Bouhali and CS Becquart, PHYSICAL REVIEW B, 97, 054309 (2018). (DOI: 10.1103/PhysRevB.97.054309) abstract

Anti-fouling graphene-based membranes for effective water desalination, DH Seo and S Pineda and YC Woo and M Xie and AT Murdock and EYM Ang and Y Jiao and MJ Park and SI Lim and M Lawn and FF Borghi and ZJ Han and S Gray and G Millar and AJ Du and HK Shon and TY Ng and K Ostrikov, NATURE COMMUNICATIONS, 9, 683 (2018). (DOI: 10.1038/s41467-018-02871-3) abstract

Thermal conductivity of suspended few-layer MoS2, A Aiyiti and SQ Hu and CR Wang and Q Xi and ZF Cheng and MG Xia and YL Ma and JB Wu and J Guo and QL Wang and J Zhou and J Chen and XF Xu and BW Li, NANOSCALE, 10, 2727-2734 (2018). (DOI: 10.1039/c7nr07522g) abstract

The negative Poisson's ratio in graphene-based carbon foams, J Zhang and QL Xiong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4597-4605 (2018). (DOI: 10.1039/c7cp06983a) abstract

Friction induced structural transformations of water monolayers at graphene/Cu interfaces, HF Cai and YF Guo and WL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4137-4143 (2018). (DOI: 10.1039/c7cp08035b) abstract

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics, TT Zhou and SV Zybin and WA Goddard and T Cheng and S Naserifar and A Jaramillo-Botero and FL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3953-3969 (2018). (DOI: 10.1039/c7cp07321f) abstract

Microstructure of Crystallizable alpha-Olefin Molecular Bottlebrushes: Isotactic and Atactic Poly(1-octadecene), CR Lopez-Barron and AH Tsou and JM Younker and AI Norman and JJ Schaefer and JR Hagadorn and JA Throckmorton, MACROMOLECULES, 51, 872-883 (2018). (DOI: 10.1021/acs.macromol.7b02524) abstract

Molecular Simulations of the Hydration Behavior of a Zwitterion Brush Array and Its Antifouling Property in an Aqueous Environment, Y Xiang and RG Xu and YS Leng, LANGMUIR, 34, 2245-2257 (2018). (DOI: 10.1021/acs.langmuir.7b03386) abstract

Anomalous vibrational properties in the continuum limit of glasses, M Shimada and H Mizuno and A Ikeda, PHYSICAL REVIEW E, 97, 022609 (2018). (DOI: 10.1103/PhysRevE.97.022609) abstract

Raman spectroscopy of femtosecond multipulse irradiation of vitreous silica: Experiment and simulation, NS Shcheblanov and ME Povarnitsyn and KN Mishchik and A Tanguy, PHYSICAL REVIEW B, 97, 054106 (2018). (DOI: 10.1103/PhysRevB.97.054106) abstract

Illustrating the Molecular Origin of Mechanical Stress in Ductile Deformation of Polymer Glasses, XX Li and JN Liu and ZN Liu and M Tsige and SQ Wang, PHYSICAL REVIEW LETTERS, 120, 077801 (2018). (DOI: 10.1103/PhysRevLett.120.077801) abstract

Dynamically generated patterns in dense suspensions of active filaments, KR Prathyusha and S Henkes and R Sknepnek, PHYSICAL REVIEW E, 97, 022606 (2018). (DOI: 10.1103/PhysRevE.97.022606) abstract

Strong anharmonic phonon scattering induced giant reduction of thermal conductivity in PbTe nanotwin boundary, YG Zhou and JY Yang and L Cheng and M Hu, PHYSICAL REVIEW B, 97, 085304 (2018). (DOI: 10.1103/PhysRevB.97.085304) abstract

Thermal Conductivity of Graphene-hBN Superlattice Ribbons, IM Felix and LFC Pereira, SCIENTIFIC REPORTS, 8, 2737 (2018). (DOI: 10.1038/s41598-018-20997-8) abstract

Liquid-Evaporation-Assisted Self-Folding of One-Dimensional Nanomaterials, QC Liu and BX Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 3078-3090 (2018). (DOI: 10.1021/acs.jpcc.7b11260) abstract

Multiscale Modeling of Heat Dissipation in 2D Transistors Based on Phosphorene and Silicene, HG Zhang and HY Wang and SY Xiong and HX Han and ST Volz and YX Ni, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2641-2647 (2018). (DOI: 10.1021/acs.jpcc.7b12333) abstract

The Importance of Phonons with Negative Phase Quotient in Disordered Solids, HR Seyf and W Lv and A Rohskopf and A Henry, SCIENTIFIC REPORTS, 8, 2627 (2018). (DOI: 10.1038/s41598-018-20704-7) abstract

Dislocation binding as an origin for the improvement of room temperature ductility in Mg alloys, KH Kim and JH Hwang and HS Jang and JB Jeon and NJ Kim and BJ Lee, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 715, 266-275 (2018). (DOI: 10.1016/j.msea.2018.01.010) abstract

Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis(trifluoromethylsulfonyl)imide bmimTf2N in EMD and NEMD, EG Blanco-Diaz and EA Vazquez-Montelongo and GA Cisneros and EO Castrejon-Gonzalez, JOURNAL OF CHEMICAL PHYSICS, 148, 054303 (2018). (DOI: 10.1063/1.5017987) abstract

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc), AC Forse and MI Gonzalez and RL Siegelman and VJ Witherspoon and S Jawahery and R Mercado and PJ Milner and JD Martell and B Smit and B Blumich and JR Long and JA Reimer, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 1663-1673 (2018). (DOI: 10.1021/jacs.7b09453) abstract

Effects of Al addition on atomic structure of Cu-Zr metallic glass, F Li and HJ Zhang and XJ Liu and YC Dong and CY Yu and ZP Lu, JOURNAL OF APPLIED PHYSICS, 123, 055101 (2018). (DOI: 10.1063/1.5008841) abstract

Machine learning of correlated dihedral potentials for atomistic molecular force fields, P Friederich and M Konrad and T Strunk and W Wenzel, SCIENTIFIC REPORTS, 8, 2559 (2018). (DOI: 10.1038/s41598-018-21070-0) abstract

Hierarchical collective motion of a mixture of active dipolar Janus particles and passive charged colloids in two dimensions, J Harder and A Cacciuto, PHYSICAL REVIEW E, 97, 022603 (2018). (DOI: 10.1103/PhysRevE.97.022603) abstract

Edge orientation dependent nanoscale friction, HW Zhang and TC Chang, NANOSCALE, 10, 2447-2453 (2018). (DOI: 10.1039/c7nr07839k) abstract

Abnormal separation of the silicon-oxygen bond in the liquid layering transition of silicon dioxide in a nanoslit, ZC Wang and T Li and YR Duan and WK Wu and ZY Zhao and Y Liu and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3724-3734 (2018). (DOI: 10.1039/c7cp06843c) abstract

Mechanical stability of a nanotube from monolayer black phosphorus with the 110 direction as the tube's circumference or generatrix, ZQ Zhao and H Yin and K Cai and WQ Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3465-3473 (2018). (DOI: 10.1039/c7cp07662b) abstract

All-atom simulation of molecular orientation in vapor-deposited organic light-emitting diodes, Y Youn and D Yoo and H Song and Y Kang and KY Kim and SH Jeon and Y Cho and K Chae and S Han, JOURNAL OF MATERIALS CHEMISTRY C, 6, 1015-1022 (2018). (DOI: 10.1039/c7tc05278b) abstract

Sensing mechanism of ethanol and acetone at room temperature by SnO2 nano-columns synthesized by aerosol routes: theoretical calculations compared to experimental results, AA Abokifa and K Haddad and J Fortner and CS Lo and P Biswas, JOURNAL OF MATERIALS CHEMISTRY A, 6, 2053-2066 (2018). (DOI: 10.1039/c7ta09535j) abstract

Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids, BQ Cheng and M Ceriotti, PHYSICAL REVIEW B, 97, 054102 (2018). (DOI: 10.1103/PhysRevB.97.054102) abstract

Contact mechanics of graphene-covered metal surfaces, A Klemenz and A Gola and M Moseler and L Pastewka, APPLIED PHYSICS LETTERS, 112, 061601 (2018). (DOI: 10.1063/1.5006770) abstract

Development of a machine learning potential for graphene, P Rowe and G Csanyi and D Alfe and A Michaelides, PHYSICAL REVIEW B, 97, 054303 (2018). (DOI: 10.1103/PhysRevB.97.054303) abstract

Nonmonotonic Classical Magnetoconductivity of a Two-Dimensional Electron Gas in a Disordered Array of Obstacles, NH Siboni and J Schluck and K Pierz and HW Schumacher and D Kazazis and J Horbach and T Heinzel, PHYSICAL REVIEW LETTERS, 120, 056601 (2018). (DOI: 10.1103/PhysRevLett.120.056601) abstract

Evolving affinity between Coulombic reversibility and hysteretic phase transformations in nano-structured silicon-based lithium-ion batteries, K Ogata and S Jeon and DS Ko and IS Jung and JH Kim and K Ito and Y Kubo and K Takei and S Saito and YH Cho and H Park and J Jang and HG Kim and JH Kim and YS Kim and W Choi and M Koh and K Uosaki and SG Doo and Y Hwang and S Han, NATURE COMMUNICATIONS, 9, 479 (2018). (DOI: 10.1038/s41467-018-02824-w) abstract

Study of Nanoscale Friction Behaviors of Graphene on Gold Substrates Using Molecular Dynamics, PZ Zhu and R Li, NANOSCALE RESEARCH LETTERS, 13, 34 (2018). (DOI: 10.1186/s11671-018-2451-3) abstract

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions, P Vodnala and N Karunaratne and L Lurio and GM Thurston and M Vega and E Gaillard and S Narayanan and A Sandy and QT Zhang and EM Dufresne and G Foffi and P Grybos and P Kmon and P Maj and R Szczygiel, PHYSICAL REVIEW E, 97, 020601 (2018). (DOI: 10.1103/PhysRevE.97.020601) abstract

Polymer translocation under a pulling force: Scaling arguments and threshold forces, T Menais, PHYSICAL REVIEW E, 97, 022501 (2018). (DOI: 10.1103/PhysRevE.97.022501) abstract

Thermal expansion producing easier formation of a black phosphorus nanotube from nanoribbon on carbon nanotube, J Cao and K Cai, NANOTECHNOLOGY, 29, 055603 (2018). (DOI: 10.1088/1361-6528/aaa053) abstract

Molecular dynamics simulation of Ag-Cu cluster growth on a thin polymer film, JW Abraham and M Bonitz, CONTRIBUTIONS TO PLASMA PHYSICS, 58, 164-173 (2018). (DOI: 10.1002/ctpp.201700151) abstract

Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical, S Sempere and A Serra and J Boronat and C Cazorla, CRYSTALS, 8, 64 (2018). (DOI: 10.3390/cryst8020064) abstract

Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films, MH Yang and JH Li and BX Liu and JB Liu, METALS, 8, 129 (2018). (DOI: 10.3390/met8020129) abstract

Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces, CD Taylor and Y Kurapati and SK Mondal, METALS, 8, 81 (2018). (DOI: 10.3390/met8020081) abstract

Navigating Glycerol Conversion Roadmap and Heterogeneous Catalyst Selection Aided by Density Functional Theory: A Review, B Liu and F Gao, CATALYSTS, 8, 44 (2018). (DOI: 10.3390/catal8020044) abstract

ENDF/B-VIII.0: The 8th Major Release of the Nuclear Reaction Data Library with CIELO-project Cross Sections, New Standards and Thermal Scattering Data, DA Brown and MB Chadwick and R Capote and AC Kahler and A Trkov and MW Herman and AA Sonzogni and Y Danon and AD Carlson and M Dunn and DL Smith and GM Hale and G Arbanas and R Arcilla and CR Bates and B Beck and B Becker and F Brown and RJ Casperson and J Conlin and DE Cullen and MA Descalle and R Firestone and T Gaines and KH Guber and AI Hawari and J Holmes and TD Johnson and T Kawano and BC Kiedrowski and AJ Koning and S Kopecky and L Leal and JP Lestone and C Lubitz and JIM Damian and CM Mattoon and EA McCutchan and S Mughabghab and P Navratil and D Neudecker and GPA Nobre and G Noguere and M Paris and MT Pigni and AJ Plompen and B Pritychenko and VG Pronyaev and D Roubtsov and D Rochman and P Romano and P Schillebeeckx and S Simakov and M Sin and I Sirakov and B Sleaford and V Sobes and ES Soukhovitskii and I Stetcu and P Talou and I Thompson and S van der Marck and L Welser-Sherrill and D Wiarda and M White and JL Wormald and RQ Wright and M Zerkle and G Zerovnik and Y Zhu, NUCLEAR DATA SHEETS, 148, 1-142 (2018). (DOI: 10.1016/j.nds.2018.02.001) abstract

A Programmable DNA Origami Platform for Organizing Intrinsically Disordered Nucleoporins within Nanopore Confinement, PDE Fisher and Q Shen and B Akpinar and LK Davis and KKH Chun and D Baddeley and A Saric and TJ Melia and BW Hoogenboom and CX Lin and CP Lusk, ACS NANO, 12, 1508-1518 (2018). (DOI: 10.1021/acsnano.7b08044) abstract

Predicting experimental results for polyethylene by computer simulation, J Ramos and JF Vega and J Martinez-Salazar, EUROPEAN POLYMER JOURNAL, 99, 298-331 (2018). (DOI: 10.1016/j.eurpolymj.2017.12.027) abstract

Thermal conductivity of carbon nanotube superlattices: Comparative study with defective carbon nanotubes, KK Zhou and N Xu and GF Xie, CHINESE PHYSICS B, 27, 026501 (2018). (DOI: 10.1088/1674-1056/27/2/026501) abstract

Effect of isotope doping on phonon thermal conductivity of silicene nanoribbons: A molecular dynamics study, RF Xu and K Han and HP Li, CHINESE PHYSICS B, 27, 026801 (2018). (DOI: 10.1088/1674-1056/27/2/026801) abstract

Dynamic analysis of material ejection from cathodic metal nano-tips due to local heating and field generated stress, X Qiu and RP Joshi, PHYSICS OF PLASMAS, 25, 022109 (2018). (DOI: 10.1063/1.5018441) abstract

Ion Storage in Nanoconfined Interstices Between Vertically Aligned Nanotubes in Electric Double-Layer Capacitors, A Dive and S Banerjee, JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 15, 011001 (2018). (DOI: 10.1115/1.4037582) abstract

A computational study on the microstructural evolution in near-surface copper grain boundary structures due to femtosecond laser processing, MR Karim and M Kattoura and SR Mannava and VK Vasudevan and AS Malik and D Qian, COMPUTATIONAL MECHANICS, 61, 105-117 (2018). (DOI: 10.1007/s00466-017-1449-5) abstract

Orders of Magnitude Changes in the Friction of an Ionic Liquid on Carbonaceous Surfaces, N Voeltzel and N Fillot and P Vergne and L Joly, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2145-2154 (2018). (DOI: 10.1021/acs.jpcc.7b10173) abstract

Enhancement of Thermal Energy Transport across the Gold-Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study, S Namsani and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2113-2121 (2018). (DOI: 10.1021/acs.jpcc.7b09643) abstract

Strain Distribution Across an Individual Shear Band in Real and Simulated Metallic Glasses, S Scudino and D Sopu, NANO LETTERS, 18, 1221-1227 (2018). (DOI: 10.1021/acs.nanolett.7b04816) abstract

Molecular Dynamics Investigation of the Relaxation Mechanism of Entangled Polymers after a Large Step Deformation, WS Xu and JMY Carrillo and CN Lam and BG Sumpter and YY Wang, ACS MACRO LETTERS, 7, 190-195 (2018). (DOI: 10.1021/acsmacrolett.7b00900) abstract

The mechanical design of hybrid graphene/boron nitride nanotransistors: Geometry and interface effects, KE Eshkalak and S Sadeghzadeh and M Jalaly, SOLID STATE COMMUNICATIONS, 270, 82-86 (2018). (DOI: 10.1016/j.ssc.2017.12.001) abstract

Dislocation assisted diffusion: A mechanism for growth of intermetallic compounds in copper ball bonds, M Gholamirad and S Soltani and P Sepehrband, MICROELECTRONICS RELIABILITY, 81, 210-217 (2018). (DOI: 10.1016/j.microrel.2017.12.038) abstract

Size effect on deformation and fracture of Cu/Ag bi-metal multilayer nano-pillar, G Chen and CJ Wang and Y Zhang and P Zhang, MATERIALS RESEARCH EXPRESS, 5, 025028 (2018). (DOI: 10.1088/2053-1591/aaa67f) abstract

Multiscale Molecular Dynamics Approach to Energy Transfer in Nanomaterials, JM Espinosa-Duran and YV Sereda and A Abi-Mansour and P Ortoleva, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 916-928 (2018). (DOI: 10.1021/acs.jctc.7b00702) abstract

On the behavior of isolated and embedded carbon nano-tubes in a polymeric matrix, SM Rahimian-Koloor and H Moshrefzadeh-Sani and MM Shokrieh and SM Hashemianzadeh, MATERIALS RESEARCH EXPRESS, 5, 025019 (2018). (DOI: 10.1088/2053-1591/aaac4e) abstract

Molecular statics calculations of the biases and point defect capture volumes of small cavities, AA Kohnert and MA Cusentino and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 499, 480-489 (2018). (DOI: 10.1016/j.jnucmat.2017.12.005) abstract

Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties, SV Starikov and LN Kolotova and AY Kuksin and DE Smirnova and VI Tseplyaev, JOURNAL OF NUCLEAR MATERIALS, 499, 451-463 (2018). (DOI: 10.1016/j.jnucmat.2017.11.047) abstract

Helium interactions with alumina formed by atomic layer deposition show potential for mitigating problems with excess helium in spent nuclear fuel, SL Zhang and E Yu and S Gates and WS Cassata and J Makel and AM Thron and C Bartel and AW Weimer and R Faller and P Stroeve and JW Tringe, JOURNAL OF NUCLEAR MATERIALS, 499, 301-311 (2018). (DOI: 10.1016/j.jnucmat.2017.11.029) abstract

Anchoring of Iron Oxyhydroxide Clusters at H and L Ferritin Subunits, S Lid and D Carmona and M Maas and L Treccani and LC Ciacchi, ACS BIOMATERIALS SCIENCE & ENGINEERING, 4, 483-490 (2018). (DOI: 10.1021/acsbiomaterials.7b00814) abstract

Influence of Constraints within a Cyclic Polymer on Solution Properties, MD Hossain and JC Reid and DR Lu and ZF Jia and DJ Searles and MJ Monteiro, BIOMACROMOLECULES, 19, 616-625 (2018). (DOI: 10.1021/acs.biomac.7b01690) abstract

The effect of Al content on the structural, mechanical, and thermal properties of B2-FeAl and D0(3)-Fe3Al from atomistic study, RC Wang and YX Zhao and ZX Li and HM Chen and XM Tao and YF Ouyang, MATERIALS RESEARCH EXPRESS, 5, 026512 (2018). (DOI: 10.1088/2053-1591/aaabda) abstract

Effect of twin boundary on the initial yield behavior of magnesium nanopillars under compression: molecular dynamics simulations, H Mei and S Xu and LS Liu and WC She and J Li and ZY Fu, MATERIALS RESEARCH EXPRESS, 5, 026513 (2018). (DOI: 10.1088/2053-1591/aaab91) abstract

Efficient Distributed All-Pairs Algorithms: Management Using Optimal Cyclic Quorums, CJ Kleinheksel and AK Somani, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 29, 391-404 (2018). (DOI: 10.1109/TPDS.2017.2707417) abstract

Effect of notch depth on the mechanical behavior of Cu50Zr50 metallic glasses revealed by molecular dynamics simulations, GJ Yang and B Xu and C Qi and LT Kong and JF Li, INTERMETALLICS, 93, 303-311 (2018). (DOI: 10.1016/j.intermet.2017.10.010) abstract

Time Dependent Structural Evolution of Porous Organic Cage CC3, J Lucero and SK Elsaidi and R Anderson and T Wu and DA Gomez-Gualdron and PK Thallapally and MA Carreon, CRYSTAL GROWTH & DESIGN, 18, 921-927 (2018). (DOI: 10.1021/acs.cgd.7b01405) abstract

Modeling and Simulation of Hydrogen Behavior in Tungsten, HB Zhou and YH Li and GH Lu, ACTA METALLURGICA SINICA, 54, 301-313 (2018). (DOI: 10.11900/0412.1961.2017.00414) abstract

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation, R Demichelis and NA Garcia and P Raiteri and RI Malini and CL Freeman and JH Harding and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1471-1483 (2018). (DOI: 10.1021/acs.jpcb.7b10697) abstract

Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons, AE Senturk and AS Oktem and AES Konukman, JOURNAL OF MOLECULAR MODELING, 24, 43 (2018). (DOI: 10.1007/s00894-018-3581-3) abstract

Linking attractive interactions and confinement to the rheological response of suspended particles close to jamming, MA Jones and C Ness, GRANULAR MATTER, 20, 3 (2018). (DOI: 10.1007/s10035-017-0770-1) abstract

Medium range order evolution in pressurized sub-T-g annealing of Cu64Zr36 metallic glass, A Foroughi and R Tavakoli and H Aashuri, JOURNAL OF NON-CRYSTALLINE SOLIDS, 481, 132-137 (2018). (DOI: 10.1016/j.jnoncrysol.2017.10.034) abstract

General structural and dynamic characteristics beneficial to glass- forming ability of Fe-based glass-forming liquids, NN Ren and BS Shang and PF Guan and LN Hu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 481, 116-122 (2018). (DOI: 10.1016/j.jnoncrysol.2017.10.029) abstract

Molecular dynamics study on the coalescence kinetics and mechanical behavior of nanoporous structure formed by thermal sintering of Cu nanoparticles, S Yang and W Kim and M Cho, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 123, 1-19 (2018). (DOI: 10.1016/j.ijengsci.2017.11.008) abstract

Impact of tensile strain on the thermal transport of zigzag hexagonal boron nitride nanoribbon: An equilibrium molecular dynamics study, IA Navid and AI Khan and S Subrina, MATERIALS RESEARCH EXPRESS, 5, 025015 (2018). (DOI: 10.1088/2053-1591/aaaa89) abstract

Plastic deformation and failure mechanisms in nano-scale notched metallic glass specimens under tensile loading, T Dutta and A Chauniyal and I Singh and R Narasimhan and P Thamburaja and U Ramamurty, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 111, 393-413 (2018). (DOI: 10.1016/j.jmps.2017.11.011) abstract

Ionic conductivity of oxygen in BaTiO3, Ba(0.9)A(0.1)TiO(3-delta) (A(:) Li+, Na+, Ca2+), and BaTi0.9B0.1O3-delta (B-: V3+, Cr-3+,Cr- Si4+) crystals with cubic perovskite structure as cathode in fuel cell: A molecular dynamics study, H Araghi and S Rezaee and Z Zabihi, JOURNAL OF SOLID STATE CHEMISTRY, 258, 640-646 (2018). (DOI: 10.1016/j.jssc.2017.11.038) abstract

A molecular dynamics study on the thermal conductivity of endohedrally functionalized single-walled carbon nanotubes with gold nanowires, S Ajori and S Haghighi and R Ansari, EUROPEAN PHYSICAL JOURNAL D, 72, 24 (2018). (DOI: 10.1140/epjd/e2017-80241-4) abstract

Analytical and molecular dynamics simulation approaches to study behavior of multilayer graphene-based nanoresonators incorporating interlayer shear effect, M Nikfar and M Asghari, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 208 (2018). (DOI: 10.1007/s00339-018-1613-6) abstract

Atomic-level study on mechanical properties and strengthening mechanisms of Al/SiC nano-composites, SY Huo and LJ Xie and JF Xiang and SQ Pang and F Hu and U Umer, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 124, 209 (2018). (DOI: 10.1007/s00339-018-1624-3) abstract

Study of point defects diffusion in nickel using kinetic activation- relaxation technique, S Mahmoud and M Trochet and OA Restrepo and N Mousseau, ACTA MATERIALIA, 144, 679-690 (2018). (DOI: 10.1016/j.actamat.2017.11.021) abstract

Large-scale atomistic simulations of low-energy helium implantation into tungsten single crystals, KD Hammond and S Blondel and L Hu and D Maroudas and BD Wirth, ACTA MATERIALIA, 144, 561-578 (2018). (DOI: 10.1016/j.actamat.2017.09.061) abstract

Twin-interface interactions in nanostructured Cu/Ag: Molecular dynamics study, R Bejaud and J Durinck and S Brochard, ACTA MATERIALIA, 144, 314-324 (2018). (DOI: 10.1016/j.actamat.2017.10.036) abstract

Dislocation interactions at reduced strain rates in atomistic simulations of nanocrystalline Al, M Dupraz and Z Sun and C Brandl and H Van Swygenhoven, ACTA MATERIALIA, 144, 68-79 (2018). (DOI: 10.1016/j.actamat.2017.10.043) abstract

Anomalous hardening in magnesium driven by a size-dependent transition in deformation modes, GD Sim and G Kim and S Lavenstein and MH Hamza and HD Fan and JA El-Awady, ACTA MATERIALIA, 144, 11-20 (2018). (DOI: 10.1016/j.actamat.2017.10.033) abstract

Texture of nanocrystalline solids: atomic scale characterization and applications, JC E and Y Cai and ZY Zhong and MX Tang and XR Zhu and L Wang and SN Luo, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 51, 124-132 (2018). (DOI: 10.1107/S1600576717018040) abstract

Molecular dynamics study of the dissolution mechanism of kaolinite basal surfaces in alkali media, ZN Khorshidi and XL Tan and Q Liu and P Choi, APPLIED CLAY SCIENCE, 152, 29-37 (2018). (DOI: 10.1016/j.clay.2017.10.025) abstract

Predicting phase behavior of grain boundaries with evolutionary search and machine learning, Q Zhu and A Samanta and BX Li and RE Rudd and T Frolov, NATURE COMMUNICATIONS, 9, 467 (2018). (DOI: 10.1038/s41467-018-02937-2) abstract

Hierarchical multiscale modeling of plasticity in copper: From single crystals to polycrystalline aggregates, S Chandra and MK Samal and VM Chavan and S Raghunathan, INTERNATIONAL JOURNAL OF PLASTICITY, 101, 188-212 (2018). (DOI: 10.1016/j.ijplas.2017.10.014) abstract

Influence of local stresses on motion of edge dislocation in aluminum, VS Krasnikov and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 101, 170-187 (2018). (DOI: 10.1016/j.ijplas.2017.11.002) abstract

Sub-nanometre channels embedded in two-dimensional materials, Y Han and MY Li and GS Jung and MA Marsalis and Z Qin and MJ Buehler and LJ Li and DA Muller, NATURE MATERIALS, 17, 129-+ (2018). (DOI: 10.1038/nmat5038) abstract

Understanding homogeneous nucleation in solidification of aluminum by molecular dynamics simulations, A Mahata and MA Zaeem and MI Baskes, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025007 (2018). (DOI: 10.1088/1361-651X/aa9f36) abstract

Temperature-dependent plastic hysteresis in highly confined polycrystalline Nb films, S Waheed and R Hao and Z Zheng and JM Wheeler and J Michler and DS Balint and F Giuliani, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025005 (2018). (DOI: 10.1088/1361-651X/aa9ba2) abstract

Molecular dynamics simulation of crack initiation and propagation in bcc iron under load within spur gear tooth root, Z Zhao and F Chu, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 41, 323-335 (2018). (DOI: 10.1111/ffe.12681) abstract

Computer study the oxygen release from Al melts, AY Galashev and OR Rakhmanova, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 025003 (2018). (DOI: 10.1088/1361-651X/aa98f2) abstract

Spurious heat conduction behavior of finite-size graphene nanoribbon under extreme uniaxial strain caused by the AIREBO potential, XM Yang and SH Wu and JX Xu and BY Cao and AC To, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 96, 46-53 (2018). (DOI: 10.1016/j.physe.2017.10.006) abstract

Surface chemistry effects on heterogeneous clathrate hydrate nucleation: A molecular dynamics study, RS DeFever and S Sarupria, JOURNAL OF CHEMICAL THERMODYNAMICS, 117, 205-213 (2018). (DOI: 10.1016/j.jct.2017.08.021) abstract

Comparing the mechanical response of di-, tri-, and tetra-functional resin epoxies with reactive molecular dynamics, MS Radue and BD Jensen and S Gowtham and DR Klimek-McDonald and JA King and GM Odegard, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 255-264 (2018). (DOI: 10.1002/polb.24539) abstract

Atomistic modeling of grain boundary behavior under shear conditions in magnesium and magnesium-based binary alloys, MK Nahhas and S Groh, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 113, 108-118 (2018). (DOI: 10.1016/j.jpcs.2017.10.017) abstract

Gas adsorption and dynamics in Pillared Graphene Frameworks, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, MICROPOROUS AND MESOPOROUS MATERIALS, 257, 222-231 (2018). (DOI: 10.1016/j.micromeso.2017.08.034) abstract

Instabilities in carbon nanocone stacks, A Raj and A Mokhalingam and SS Gupta, CARBON, 127, 404-411 (2018). (DOI: 10.1016/j.carbon.2017.11.023) abstract

Understanding the mechanical characteristics of nanotwinned diamond by atomistic simulations, LG Sun and XQ He and J Lu, CARBON, 127, 320-328 (2018). (DOI: 10.1016/j.carbon.2017.11.021) abstract

Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles, R Cunha and R Paupitz and K Yoon and ACT Van Duin and AL Elias and V Carozo and A Dasgupta and K Fujisawa and NP Lopez and PT Araujo and M Terrones, CARBON, 127, 312-319 (2018). (DOI: 10.1016/j.carbon.2017.11.017) abstract

Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors, DD Borges and CF Woellner and PAS Autreto and DS Galvao, CARBON, 127, 280-286 (2018). (DOI: 10.1016/j.carbon.2017.11.020) abstract

Lattice thermal conductivity of graphene nanostructures, M Saiz-Bretin and AV Malyshev and F Dominguez-Adame and D Quigley and RA Romer, CARBON, 127, 64-69 (2018). (DOI: 10.1016/j.carbon.2017.10.048) abstract

Mesoscience based on the EMMS principle of compromise in competition, JH Li and WL Huang and JH Chen and W Ge and CF Hou, CHEMICAL ENGINEERING JOURNAL, 333, 327-335 (2018). (DOI: 10.1016/j.cej.2017.09.162) abstract

Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals, C O'Brien and C Barr and P Price and K Hattar and S Foiles, JOURNAL OF MATERIALS SCIENCE, 53, 2911-2927 (2018). (DOI: 10.1007/s10853-017-1706-1) abstract

Molecular dynamics-based multiscale damage initiation model for CNT/epoxy nanopolymers, N Subramanian and B Koo and A Rai and A Chattopadhyay, JOURNAL OF MATERIALS SCIENCE, 53, 2604-2617 (2018). (DOI: 10.1007/s10853-017-1733-y) abstract

Molecular dynamics simulations of tensile deformation of gradient nano- grained copper film, K Zhou and T Zhang and B Liu and YJ Yao, COMPUTATIONAL MATERIALS SCIENCE, 142, 389-394 (2018). (DOI: 10.1016/j.commatsci.2017.10.043) abstract

A comparative study of molecular dynamics simulation methods for evaluation of the thermal conductivity and phonon transport in Si nanowires, A Soleimani and H Araghi and Z Zabihi and A Alibakhshi, COMPUTATIONAL MATERIALS SCIENCE, 142, 346-354 (2018). (DOI: 10.1016/j.commatsci.2017.10.024) abstract

Atomistic simulation of Si-Au melt crystallization with novel interatomic potential, SV Starikov and NY Lopanitsyna and DE Smirnova and SV Makarov, COMPUTATIONAL MATERIALS SCIENCE, 142, 303-311 (2018). (DOI: 10.1016/j.commatsci.2017.09.054) abstract

Radiation tolerance of nanotwinned metals - An atomistic perspective, S Jiao and Y Kulkarni, COMPUTATIONAL MATERIALS SCIENCE, 142, 290-296 (2018). (DOI: 10.1016/j.commatsci.2017.10.023) abstract

Non-Schmid behavior of extended dislocations in computer simulations of magnesium, A Ostapovets and O Vatazhuk, COMPUTATIONAL MATERIALS SCIENCE, 142, 261-267 (2018). (DOI: 10.1016/j.commatsci.2017.10.028) abstract

Atomic-scale dynamics and mechanical response of geopolymer binder under nanoindentation, MR Sadat and S Bringuier and K Muralidharan and G Frantziskonis and LY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 227-236 (2018). (DOI: 10.1016/j.commatsci.2017.10.026) abstract

Understanding the structural evolution under the oscillatory shear field to determine the viscoelastic behavior of nanorod filled polymer nanocomposites, YY Gao and FY Hu and YP Wu and J Liu and LQ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 192-199 (2018). (DOI: 10.1016/j.commatsci.2017.09.051) abstract

Investigation on tensile properties of nanocrystalline titanium with ultra-small grain size, L Chang and CY Zhou and J Li and XH He, COMPUTATIONAL MATERIALS SCIENCE, 142, 135-144 (2018). (DOI: 10.1016/j.commatsci.2017.10.017) abstract

High-speed collision of copper nanoparticles with aluminum surface: Inclined impact, interaction with roughness and multiple impact, VV Pogorelko and VS Krasnikov and AE Mayer, COMPUTATIONAL MATERIALS SCIENCE, 142, 108-121 (2018). (DOI: 10.1016/j.commatsci.2017.10.015) abstract

Deformation twinning and dislocation processes in nanotwinned copper by molecular dynamics simulations, X Zhao and C Lu and AK Tieu and LH Zhan and MH Huang and LH Su and LQ Pei and L Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 59-71 (2018). (DOI: 10.1016/j.commatsci.2017.09.055) abstract

Atomistic study on the super-elasticity of single crystal bulk NiTi shape memory alloy under adiabatic condition, B Wang and GZ Kang and QH Kan and WP Wu and K Zhou and C Yu, COMPUTATIONAL MATERIALS SCIENCE, 142, 38-46 (2018). (DOI: 10.1016/j.commatsci.2017.10.011) abstract

Phase-dependent mechanical properties of two-dimensional silica films: A molecular dynamics study, J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 7-13 (2018). (DOI: 10.1016/j.commatsci.2017.10.005) abstract

Interfacial thermal resistance between few-layer MoS2 and silica substrates: A molecular dynamics study, H Farahani and A Rajabpour and M Khanaki and A Reyhani, COMPUTATIONAL MATERIALS SCIENCE, 142, 1-6 (2018). (DOI: 10.1016/j.commatsci.2017.09.052) abstract

Dynamic interaction between grain boundary and stacking fault tetrahedron, L Zhang and C Lu and K Tieu and Y Shibuta, SCRIPTA MATERIALIA, 144, 78-83 (2018). (DOI: 10.1016/j.scriptamat.2017.09.027) abstract

Current density effects on the microstructure of zirconium thin films, Z Islam and BM Wang and A Haque, SCRIPTA MATERIALIA, 144, 18-21 (2018). (DOI: 10.1016/j.scriptamat.2017.09.032) abstract

Prediction of CO2-induced plasticization pressure in polyimides via atomistic simulations, M Balcik and MG Ahunbay, JOURNAL OF MEMBRANE SCIENCE, 547, 146-155 (2018). (DOI: 10.1016/j.memsci.2017.10.038) abstract

Molecular dynamics studies of InGaN growth on nonpolar (11(2)over-bar0) GaN surfaces, K Chu and J Gruber and XW Zhou and RE Jones and SR Lee and GJ Tucker, PHYSICAL REVIEW MATERIALS, 2, 013402 (2018). (DOI: 10.1103/PhysRevMaterials.2.013402) abstract

Scission Free Energies for Wormlike Surfactant Micelles: Development of a Simulation Protocol, Application, and Validation for Personal Care Formulations, H Wang and XM Tang and DM Eike and RG Larson and PH Koenig, LANGMUIR, 34, 1564-1573 (2018). (DOI: 10.1021/acs.langmuir.7b03552) abstract

Adhesion and Separation of Nanoparticles on Polymer-Grafted Porous Substrates, KP Santo and A Vishnyakov and Y Brun and AV Neimark, LANGMUIR, 34, 1481-1496 (2018). (DOI: 10.1021/acs.langmuir.7b02914) abstract

Ergodicity breaking transition in a glassy soft sphere system at small but non-zero temperatures, M Maiti and M Schmiedeberg, SCIENTIFIC REPORTS, 8, 1837 (2018). (DOI: 10.1038/s41598-018-20152-3) abstract

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations, G La Penna and R Chelli, FRONTIERS IN CHEMISTRY, 6, 2 (2018). (DOI: 10.3389/fchem.2018.00002) abstract

Multiscale modeling of shock wave localization in porous energetic material, MA Wood and DE Kittell and CD Yarrington and AP Thompson, PHYSICAL REVIEW B, 97, 014109 (2018). (DOI: 10.1103/PhysRevB.97.014109) abstract

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron, D Dragoni and TD Daff and G Csanyi and N Marzari, PHYSICAL REVIEW MATERIALS, 2, 013808 (2018). (DOI: 10.1103/PhysRevMaterials.2.013808) abstract

Strain effects on the anisotropic thermal transport in crystalline polyethylene, JX He and K Kim and YC Wang and J Liu, APPLIED PHYSICS LETTERS, 112, 051907 (2018). (DOI: 10.1063/1.5010986) abstract

Low-temperature anomalies of a vapor deposited glass, B Seoane and DR Reid and JJ de Pablo and F Zamponi, PHYSICAL REVIEW MATERIALS, 2, 015602 (2018). (DOI: 10.1103/PhysRevMaterials.2.015602) abstract

Assessing the anomalous superdiffusive heat transport in a single one- dimensional PEDOT chain, A Crnjar and C Melis and L Colombo, PHYSICAL REVIEW MATERIALS, 2, 015603 (2018). (DOI: 10.1103/PhysRevMaterials.2.015603) abstract

Chemical ordering and crystal nucleation at the liquid surface: A comparison of Cu50Zr50 and Ni50Al50 alloys, CG Tang and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 148, 044509 (2018). (DOI: 10.1063/1.5010051) abstract

SSAGES: Software Suite for Advanced General Ensemble Simulations, H Sidky and YJ Colon and J Helfferich and BJ Sikora and C Bezik and WW Chu and F Giberti and AZ Guo and XK Jiang and J Lequieu and JY Li and J Moller and MJ Quevillon and M Rahimi and H Ramezani-Dakhel and VS Rathee and DR Reid and E Sevgen and V Thapar and MA Webb and JK Whitmer and JJ de Pablo, JOURNAL OF CHEMICAL PHYSICS, 148, 044104 (2018). (DOI: 10.1063/1.5008853) abstract

Early stage aggregation of a coarse-grained model of polyglutamine, J Haaga and JD Gunton and CN Buckles and JM Rickman, JOURNAL OF CHEMICAL PHYSICS, 148, 045106 (2018). (DOI: 10.1063/1.5010888) abstract

Adsorption of hairy particles with mobile ligands: Molecular dynamics and density functional study, M Borowko and S Sokolowski and T Staszewski and O Pizio, JOURNAL OF CHEMICAL PHYSICS, 148, 044705 (2018). (DOI: 10.1063/1.5010687) abstract

Cooling rate dependence of structural order in Ni62Nb38 metallic glass, TQ Wen and Y Sun and BL Ye and L Tang and ZJ Yang and KM Ho and CZ Wang and N Wang, JOURNAL OF APPLIED PHYSICS, 123, 045108 (2018). (DOI: 10.1063/1.5019681) abstract

Stress-induced solid-state amorphization of nanocrystalline Ni and NiZr investigated by atomistic simulations, M Meraj and C Deng and S Pal, JOURNAL OF APPLIED PHYSICS, 123, 044306 (2018). (DOI: 10.1063/1.5012960) abstract

Ligand coverage dependence of structural stability and interparticle spacing of gold supracrystals, XP Liu and P Lu and H Zhai, JOURNAL OF APPLIED PHYSICS, 123, 045101 (2018). (DOI: 10.1063/1.5005094) abstract

Comparison of mechanical properties of silicene estimated using different testing procedures: A molecular dynamics study, DK Das and J Sarkar, JOURNAL OF APPLIED PHYSICS, 123, 044304 (2018). (DOI: 10.1063/1.5009084) abstract

Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer, Y Hong and MG Ju and JC Zhang and XC Zeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 2637-2645 (2018). (DOI: 10.1039/c7cp06874c) abstract

Modeling individual and pairs of adsorbed polymer-grafted nanoparticles: structure and entanglements, JG Ethier and LM Hall, SOFT MATTER, 14, 643-652 (2018). (DOI: 10.1039/c7sm02116j) abstract

Designing an ordered template of cylindrical arrays based on a simple flat plate confinement of block copolymers: a coarse-grained molecular dynamics study, S Pinge and GY Lin and D Baskaran and M Padmanaban and YL Joo, SOFT MATTER, 14, 597-613 (2018). (DOI: 10.1039/c7sm02015e) abstract

Lifted graphene nanoribbons on gold: from smooth sliding to multiple stick-slip regimes, L Gigli and N Manini and E Tosatti and R Guerra and A Vanossi, NANOSCALE, 10, 2073-2080 (2018). (DOI: 10.1039/c7nr07857a) abstract

Large diffusion anisotropy and orientation sorting of phosphorene nanoflakes under a temperature gradient, Y Cheng and G Zhang and YY Zhang and TC Chang and QX Pei and YQ Cai and YW Zhang, NANOSCALE, 10, 1660-1666 (2018). (DOI: 10.1039/c7nr07226k) abstract

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields, L Lagardere and LH Jolly and F Lipparini and F Aviat and B Stamm and ZFF Jing and M Harger and H Torabifard and GA Cisneros and MJ Schnieders and N Gresh and Y Maday and PYY Ren and JW Ponder and JP Piquemal, CHEMICAL SCIENCE, 9, 956-972 (2018). (DOI: 10.1039/c7sc04531j) abstract

Advances in modelling switchable mechanically interlocked molecular architectures, G Bazargan and K Sohlberg, INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 37, 1-82 (2018). (DOI: 10.1080/0144235X.2018.1419042) abstract

Friction effect of stator in a multi-walled CNT-based rotation transmission system, XN Zhang and K Cai and J Shi and QH Qin, NANOTECHNOLOGY, 29, 045706 (2018). (DOI: 10.1088/1361-6528/aa930a) abstract

Graphene-Solvent Interactions in Nonaqueous Dispersions: 2D ROESY NMR Measurements and Molecular Dynamics Simulations, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1881-1888 (2018). (DOI: 10.1021/acs.jpcc.7b11138) abstract

Searching for Entropically Stabilized Phases: The Case of Silver Iodide, D Mendels and J McCarty and PM Piaggi and M Parrinello, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1786-1790 (2018). (DOI: 10.1021/acs.jpcc.7b11002) abstract

Validation of Capillarity Theory at the Nanometer Scale. II: Stability and Rupture of Water Capillary Bridges in Contact with Hydrophobic and Hydrophilic Surfaces, AB Almeida and N Giovambattista and SV Buldyrev and AM Alencar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1556-1569 (2018). (DOI: 10.1021/acs.jpcc.7b08577) abstract

Dynamical Properties of Water and Ions at the Quartz (101)-Water Interface at a Range of Solution Conditions: A Classical Molecular Dynamics Study, M Bouhadja and AA Skelton, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1535-1546 (2018). (DOI: 10.1021/acs.jpcc.7b08214) abstract

Tunable Anisotropic Thermal Conductivity and Elastic Properties in Intercalated Graphite via Lithium Ions, ZY Wei and F Yang and KD Bi and JK Yang and YF Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 1447-1455 (2018). (DOI: 10.1021/acs.jpcc.7b09717) abstract

Ring and Linear Copolymer Blends under Confinement, LS Shagolsem, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 1306-1314 (2018). (DOI: 10.1021/acs.jpcb.7b10579) abstract

Ultimate Confinement of Phonon Propagation in Silicon Nanocrystalline Structure, T Oyake and L Feng and T Shiga and M Isogawa and Y Nakamura and J Shiomi, PHYSICAL REVIEW LETTERS, 120, 045901 (2018). (DOI: 10.1103/PhysRevLett.120.045901) abstract

Transient Mass and Thermal Transport during Methane Adsorption into the Metal Organic Framework HKUST-1, H Babaei and AJH McGaughey and CE Wilmer, ACS APPLIED MATERIALS & INTERFACES, 10, 2400-2406 (2018). (DOI: 10.1021/acsami.7b13605) abstract

Supersoft and Hyperelastic Polymer Networks with Brushlike Strands, H Liang and SS Sheiko and AV Dobrynin, MACROMOLECULES, 51, 638-645 (2018). (DOI: 10.1021/acs.macromol.7b02555) abstract

Effect of Neutralization on the Structure and Dynamics of Model Ionomer Melts, J Sampath and LM Hall, MACROMOLECULES, 51, 626-637 (2018). (DOI: 10.1021/acs.macromol.7b02073) abstract

Effect of Chain Flexibility and Interlayer Interactions on the Local Dynamics of Layered Polymer Systems, S Mani and R Khare, MACROMOLECULES, 51, 576-588 (2018). (DOI: 10.1021/acs.macromol.7b01519) abstract

Quantitative Comparison of Atomistic Simulations with Experiment for a Cross-Linked Epoxy: A Specific Volume Cooling Rate Analysis, KS Khare and FR Phelan, MACROMOLECULES, 51, 564-575 (2018). (DOI: 10.1021/acs.macromol.7b01303) abstract

Binary Superlattice Design by Controlling DNA-Mediated Interactions, M Song and YJ Ding and H Zerze and MA Snyder and J Mittal, LANGMUIR, 34, 991-998 (2018). (DOI: 10.1021/acs.langmuir.7b02835) abstract

Network Topology in Soft Gels: Hardening and Softening Materials, M Bouzid and E Del Gado, LANGMUIR, 34, 773-781 (2018). (DOI: 10.1021/acs.langmuir.7b02944) abstract

Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces, MN Joswiak and MF Doherty and B Peters, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 115, 656-661 (2018). (DOI: 10.1073/pnas.1713452115) abstract

Enhanced thermal transport across multilayer graphene and water by interlayer functionalization, BY Cao and JH Zou and GJ Hu and GX Cao, APPLIED PHYSICS LETTERS, 112, 041603 (2018). (DOI: 10.1063/1.5018749) abstract

Intrinsic rippling enhances static non-reciprocity in a graphene metamaterial, DT Ho and HS Park and SY Kim, NANOSCALE, 10, 1207-1214 (2018). (DOI: 10.1039/c7nr07651g) abstract

Piezoelectric effect on the thermal conductivity of monolayer gallium nitride, J Zhang, JOURNAL OF APPLIED PHYSICS, 123, 035102 (2018). (DOI: 10.1063/1.5010811) abstract

The Laser ablation of a metal foam: The role of electron-phonon coupling and electronic heat diffusivity, Y Rosandi and J Grossi and EM Bringa and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 123, 034305 (2018). (DOI: 10.1063/1.5012594) abstract

Plastic deformation and twinning mechanisms in magnesian calcites: a non-equilibrium computer simulation study, S Lee and G Brekke-Svaland and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 1794-1799 (2018). (DOI: 10.1039/c7cp06924c) abstract

Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal-organic framework, DM Franz and ZE Dyott and KA Forrest and A Hogan and T Pham and B Space, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 1761-1777 (2018). (DOI: 10.1039/c7cp06885a) abstract

Physical origins of temperature continuity at an interface between a crystal and its melt, TQ Vo and B Kim, JOURNAL OF CHEMICAL PHYSICS, 148, 034703 (2018). (DOI: 10.1063/1.5004545) abstract

Analysis of the anomalous mean-field like properties of Gaussian core model in terms of entropy, MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 148, 034504 (2018). (DOI: 10.1063/1.5013644) abstract

Impact of surface energy on the shock properties of granular explosives, X Bidault and N Pineau, JOURNAL OF CHEMICAL PHYSICS, 148, 034704 (2018). (DOI: 10.1063/1.5009072) abstract

Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers, K Zhang and D Meng and F Muller-Plathe and SK Kumar, SOFT MATTER, 14, 440-447 (2018). (DOI: 10.1039/c7sm01941f) abstract

Macromolecular 'size' and 'hardness' drives structure in solvent- swollen blends of linear, cyclic, and star polymers, TE Gartner and A Jayaraman, SOFT MATTER, 14, 411-423 (2018). (DOI: 10.1039/c7sm02199b) abstract

Frustrated packing in a granular system under geometrical confinement, S Levay and D Fischer and R Stannarius and B Szabo and T Borzsonyi and J Torok, SOFT MATTER, 14, 396-404 (2018). (DOI: 10.1039/c7sm01900a) abstract

Cholesteric ordering predicted using a coarse-grained polymeric model with helical interactions, L Wu and H Sun, SOFT MATTER, 14, 344-353 (2018). (DOI: 10.1039/c7sm02077e) abstract

Size dependent surface energy of nanoplates: Molecular dynamics and nanoscale continuum theory correlations, M Jamshidian and A Dehghani and MS Talaei and T Rabczuk, PHYSICS LETTERS A, 382, 61-65 (2018). (DOI: 10.1016/j.physleta.2017.10.047) abstract

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic under dynamic plastic compression, BP Eftink and NA Mara and OT Kingstedt and D Safarik and S Wang and J Lambros and IM Robertson, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 712, 313-324 (2018). (DOI: 10.1016/j.msea.2017.11.108) abstract

Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons, Z Liu and J Timmermann and K Reuter and C Scheurer, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 770-779 (2018). (DOI: 10.1021/acs.jpcb.7b06709) abstract

Temperature anisotropy at equilibrium reveals nonlocal entropic contributions to interfacial properties, O Wilhelmsen and TT Trinh and A Lervik, PHYSICAL REVIEW E, 97, 012126 (2018). (DOI: 10.1103/PhysRevE.97.012126) abstract

Dynamics of fragment formation in neutron-rich matter, PN Alcain and CO Dorso, PHYSICAL REVIEW C, 97, 015803 (2018). (DOI: 10.1103/PhysRevC.97.015803) abstract

Critical conditions for escape of a high-speed fullerene from a BNC nanobeam after collision, K Cai and LK Yang and J Shi and QH Qin, SCIENTIFIC REPORTS, 8, 913 (2018). (DOI: 10.1038/s41598-017-18789-7) abstract

Large-scale reverse Monte Carlo analysis for the morphologies of silica nanoparticles in end-modified rubbers based on ultra-small-angle X-ray scattering data, K Hagita and T Tominaga and T Sone, POLYMER, 135, 219-229 (2018). (DOI: 10.1016/j.polymer.2017.12.018) abstract

Diffusion of Supercritical Fluids through Single-Layer Nanoporous Solids: Theory and Molecular Simulations, F Oulebsir and R Vermorel and G Galliero, LANGMUIR, 34, 561-571 (2018). (DOI: 10.1021/acs.langmuir.7b03486) abstract

A new method of estimating the liquidus temperature of coal ash slag using ash composition, WJ Shi and X Dai and J Bai and LX Kong and J Xu and XM Li and ZQ Bai and W Li, CHEMICAL ENGINEERING SCIENCE, 175, 278-285 (2018). (DOI: 10.1016/j.ces.2017.10.002) abstract

Filler Network Model of Filled Rubber Materials to Estimate System Size Dependence of Two-Dimensional Small-Angle Scattering Patterns, K Hagita and T Tominaga and T Hatazoe and T Sone and H Takano, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 87, 014802 (2018). (DOI: 10.7566/JPSJ.87.014802) abstract

Molecular dynamics study of rejuvenator effect on RAP binder: Diffusion behavior and molecular structure, GJ Xu and H Wang and W Sun, CONSTRUCTION AND BUILDING MATERIALS, 158, 1046-1054 (2018). (DOI: 10.1016/j.conbuildmat.2017.09.192) abstract

Temperature-dependent changes in the hydrogen bonded hard segment network and microphase morphology in a model polyurethane: Experimental and simulation studies, E Yildirim and M Yurtsever and E Yilgor and I Yilgor and GL Wilkes, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 182-192 (2018). (DOI: 10.1002/polb.24532) abstract

In-plane characterization of structural and thermodynamic properties for steps at faceted chemically heterogeneous solid/liquid interfaces, HT Liang and BB Laird and M Asta and Y Yang, ACTA MATERIALIA, 143, 329-337 (2018). (DOI: 10.1016/j.actamat.2017.09.059) abstract

Droplet spreading on a surface exhibiting solid-liquid interfacial premelting, Y Yang and BB Laird, ACTA MATERIALIA, 143, 319-328 (2018). (DOI: 10.1016/j.actamat.2017.10.018) abstract

Thermally-activated stress relaxation in a model amorphous solid and the formation of a system-spanning shear event, PM Derlet and R Maass, ACTA MATERIALIA, 143, 205-213 (2018). (DOI: 10.1016/j.actamat.2017.10.020) abstract

Effect of dynamic evolution of misfit dislocation pattern on dislocation nucleation and shear sliding at semi-coherent bimetal interfaces, XY Chen and XF Kong and A Misra and D Legut and BN Yao and TC Germann and RF Zhang, ACTA MATERIALIA, 143, 107-120 (2018). (DOI: 10.1016/j.actamat.2017.10.012) abstract

Quantifying the microstructural inhomogeneity of Zr46Cu46Al8 metallic glasses based on change ratio of polyhedral volume, SD Feng and KC Chan and RP Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 731, 452-457 (2018). (DOI: 10.1016/j.jallcom.2017.10.082) abstract

Structure and dynamics of water inside hydrophobic and hydrophilic nanotubes, MH Kohler and JR Bordin and LB da Silva and MC Barbosa, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 490, 331-337 (2018). (DOI: 10.1016/j.physa.2017.08.030) abstract

Hydrogen-enhanced interfacial damage in Ni-based single crystal superalloy, J Xiong and YX Zhu and ZH Li and MS Huang, SCRIPTA MATERIALIA, 143, 30-34 (2018). (DOI: 10.1016/j.scriptamat.2017.07.023) abstract

Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories, M Ozmaian and D Jasnow and AE Nasrabad and A Zilman and RD Coalson, JOURNAL OF CHEMICAL PHYSICS, 148, 024902 (2018). (DOI: 10.1063/1.4990796) abstract

Role of non-equilibrium conformations on driven polymer translocation, HH Katkar and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 148, 024903 (2018). (DOI: 10.1063/1.4994204) abstract

Classical molecular dynamics simulation of microwave heating of liquids: The case of water, ND Afify and MB Sweatman, JOURNAL OF CHEMICAL PHYSICS, 148, 024508 (2018). (DOI: 10.1063/1.5001928) abstract

Compositional and strain analysis of In(Ga)N/GaN short period superlattices, GP Dimitrakopulos and IG Vasileiadis and C Bazioti and J Smalc-Koziorowska and S Kret and E Dimakis and N Florini and T Kehagias and T Suski and T Karakostas and TD Moustakas and P Komninou, JOURNAL OF APPLIED PHYSICS, 123, 024304 (2018). (DOI: 10.1063/1.5009060) abstract

Atomic structure and dynamics properties of Cu50Zr50 films, H Chen and BY Qu and DD Li and RL Zhou and B Zhang, JOURNAL OF APPLIED PHYSICS, 123, 025307 (2018). (DOI: 10.1063/1.5011122) abstract

Shear thickening in concentrated suspensions of smooth spheres in Newtonian suspending fluids, MM Denn and JF Morris and D Bonn, SOFT MATTER, 14, 170-184 (2018). (DOI: 10.1039/c7sm00761b) abstract

Shear deformation-induced anisotropic thermal conductivity of graphene, L Cui and SQ Shi and GS Wei and XZ Du, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 951-957 (2018). (DOI: 10.1039/c7cp06415b) abstract

Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron, K Lu and CF Huo and WP Guo and XW Liu and YW Zhou and Q Peng and Y Yang and YW Li and XD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 775-783 (2018). (DOI: 10.1039/c7cp05958b) abstract

Understanding the origins of metal-organic framework/polymer compatibility, R Semino and JC Moreton and NA Ramsahye and SM Cohen and G Maurin, CHEMICAL SCIENCE, 9, 315-324 (2018). (DOI: 10.1039/c7sc04152g) abstract

Driving mechanisms and streamwise homogeneity in molecular dynamics simulations of nanochannel flows, V Bitrian and J Principe, PHYSICAL REVIEW FLUIDS, 3, 014202 (2018). (DOI: 10.1103/PhysRevFluids.3.014202) abstract

Optimizing phonon scattering by tuning surface-interdiffusion-driven intermixing to break the random-alloy limit of thermal conductivity, XL Yang and W Li, PHYSICAL REVIEW MATERIALS, 2, 015401 (2018). (DOI: 10.1103/PhysRevMaterials.2.015401) abstract

Embedded silicon nanocrystal interface structure and strain, BM Shenoy and GM Hegde and DR Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 20, 14 (2018). (DOI: 10.1007/s11051-017-4120-3) abstract

Molecular Dynamics Simulations of Strain-Induced Phase Transition of Poly(ethylene oxide) in Water, S Donets and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 392-397 (2018). (DOI: 10.1021/acs.jpcb.7b10793) abstract

Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films, JJ Chavez and XW Zhou and SF Almeida and R Aguirre and D Zubia, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 751-761 (2018). (DOI: 10.1021/acs.jpcc.7b08527) abstract

Soft Templating of Water Aggregates Disrupts pi-pi Stacking in Crystalline Poly(3-hexylthiophene), KC Jha and A Weber and YY Yimer and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 422-428 (2018). (DOI: 10.1021/acs.jpcc.7b09191) abstract

Approach to the Coulomb Contribution of Thermodynamic Properties from the Mean Electrostatic Potential of the Ions in (ZrO2)(1-x)(Y2O3)(x), GV Huerta and M Siemen and S Kabelac, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 62-70 (2018). (DOI: 10.1021/acs.jpcc.7b08710) abstract

Shear-stress fluctuations and relaxation in polymer glasses, I Kriuchevskyi and JP Wittmer and H Meyer and O Benzerara and J Baschnagel, PHYSICAL REVIEW E, 97, 012502 (2018). (DOI: 10.1103/PhysRevE.97.012502) abstract

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study, WM Choi and YH Jo and SS Sohn and S Lee and BJ Lee, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 1 (2018). (DOI: 10.1038/s41524-017-0060-9) abstract

Absence of single critical dose for the amorphization of quartz under ion irradiation, S Zhang and OH Pakarinen and M Backholm and F Djurabekova and K Nordlund and J Keinonen and TS Wang, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 015403 (2018). (DOI: 10.1088/1361-648X/aa9868) abstract

Annealing cycles and the self-organization of functionalized colloids, CS Dias and NAM Araujo and MMT da Gama, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 014001 (2018). (DOI: 10.1088/1361-648X/aa9c0e) abstract

Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries, JA Dawson and P Canepa and T Famprikis and C Masquelier and MS Islam, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 362-368 (2018). (DOI: 10.1021/jacs.7b10593) abstract

Nanoscale Structure-Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter, JR Gissinger and C Pramanik and B Newcomb and S Kumar and H Heinz, ACS APPLIED MATERIALS & INTERFACES, 10, 1017-1027 (2018). (DOI: 10.1021/acsami.7b09739) abstract

Molecular Simulation Insights on Xe/Kr Separation in a Set of Nanoporous Crystalline Membranes, R Anderson and B Schweitzer and T Wu and MA Carreon and DA Gomez-Gualdron, ACS APPLIED MATERIALS & INTERFACES, 10, 582-592 (2018). (DOI: 10.1021/acsami.7b14791) abstract

Ultrafast Sodiation of Single-Crystalline Sn Anodes, YS Choi and YW Byeon and JH Park and JH Seo and JP Ahn and JC Lee, ACS APPLIED MATERIALS & INTERFACES, 10, 560-568 (2018). (DOI: 10.1021/acsami.7b14680) abstract

Effects of slit width on water permeation through graphene membrane by molecular dynamics simulations, T Yamada and R Matsuzaki, SCIENTIFIC REPORTS, 8, 339 (2018). (DOI: 10.1038/s41598-017-18688-x) abstract

Characterization of microscopic deformation through two-point spatial correlation functions, GR Huang and B Wu and YY Wang and WR Chen, PHYSICAL REVIEW E, 97, 012605 (2018). (DOI: 10.1103/PhysRevE.97.012605) abstract

Propagating elastic vibrations dominate thermal conduction in amorphous silicon, J Moon and B Latour and AJ Minnich, PHYSICAL REVIEW B, 97, 024201 (2018). (DOI: 10.1103/PhysRevB.97.024201) abstract

Structural Basis for Metastability in Amorphous Calcium Barium Carbonate (ACBC), ML Whittaker and WH Sun and KA DeRocher and S Jayaraman and G Ceder and D Joester, ADVANCED FUNCTIONAL MATERIALS, 28, 1704202 (2018). (DOI: 10.1002/adfm.201704202) abstract

Irreversible crumpling of graphene from hydrostatic and biaxial compression, J Wan and JW Jiang and HS Park, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 015302 (2018). (DOI: 10.1088/1361-6463/aa99af) abstract

Initial stage oxidation on nano-trenched Si(100) surface, Y Sun and YL Liu and S Izumi and XF Chen and Z Zhai and SH Tian, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 015305 (2018). (DOI: 10.1088/1361-6463/aa99ab) abstract

Uncovering the inertia of dislocation motion and negative mechanical response in crystals, YZ Tang, SCIENTIFIC REPORTS, 8, 140 (2018). (DOI: 10.1038/s41598-017-18254-5) abstract

Anharmonic model for the elastic constants of bulk metallic glass across the glass transition, ZH Aitken and M Jafary-Zadeh and JJ Lewandowski and YW Zhang, PHYSICAL REVIEW B, 97, 014101 (2018). (DOI: 10.1103/PhysRevB.97.014101) abstract

Local strain field engineering on interfacial thermal resistance of graphene nanoribbon, YX Xue and Y Chen and K Cai and ZY Liu and YY Zhang and N Wei, APPLIED PHYSICS LETTERS, 112, 021604 (2018). (DOI: 10.1063/1.5016985) abstract

Compressive response and deformation mechanisms of vertically aligned helical carbon nanotube forests, VC Scheffer and R Thevamaran and VR Coluci, APPLIED PHYSICS LETTERS, 112, 021902 (2018). (DOI: 10.1063/1.5008983) abstract

Thermal transport in semicrystalline polyethylene by molecular dynamics simulation, TY Lu and K Kim and XB Li and J Zhou and G Chen and J Liu, JOURNAL OF APPLIED PHYSICS, 123, 015107 (2018). (DOI: 10.1063/1.5006889) abstract

Reduced dependence of thermal conductivity on temperature and pressure of multi-atom component crystalline solid solutions, A Giri and JL Braun and PE Hopkins, JOURNAL OF APPLIED PHYSICS, 123, 015106 (2018). (DOI: 10.1063/1.5010337) abstract

Role of hydrogen on the incipient crack tip deformation behavior in alpha-Fe: An atomistic perspective, I Adlakha and KN Solanki, JOURNAL OF APPLIED PHYSICS, 123, 014304 (2018). (DOI: 10.1063/1.5001255) abstract

Developing nanotube junctions with arbitrary specifications, V Varshney and V Unnikrishnan and J Lee and AK Roy, NANOSCALE, 10, 403-415 (2018). (DOI: 10.1039/c7nr06659g) abstract

Self-cleaning by harnessing wrinkles in two-dimensional layered crystals, JS Sun and JW Jiang and HS Park and SL Zhang, NANOSCALE, 10, 312-318 (2018). (DOI: 10.1039/c7nr06553a) abstract

Molecular dynamics studies of irradiation effects on hydrogen isotope diffusion through nickel crystals and grain boundaries, XW Zhou and R Dingreville and RA Karnesky, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 520-534 (2018). (DOI: 10.1039/c7cp06086f) abstract

Directing the diffusive motion of fullerene-based nanocars using nonplanar gold surfaces, A Nemati and HN Pishkenari and A Meghdari and S Sohrabpour, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 332-344 (2018). (DOI: 10.1039/c7cp07217a) abstract

Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study, G Aral and MM Islam and ACT van Duin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 284-298 (2018). (DOI: 10.1039/c7cp06906e) abstract

Mesoscopic modelling and simulation of soft matter, UD Schiller and T Kruger and O Henrich, SOFT MATTER, 14, 9-26 (2018). (DOI: 10.1039/c7sm01711a) abstract

Tensile nanomechanics and the Hall-Petch effect in nanocrystalline aluminium, WW Xu and LP Davila, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 710, 413-418 (2018). (DOI: 10.1016/j.msea.2017.10.021) abstract

Au nanowire junction breakup through surface atom diffusion, S Vigonski and V Jansson and S Vlassov and B Polyakov and E Baibuz and S Oras and A Aabloo and F Djurabekova and V Zadin, NANOTECHNOLOGY, 29, 015704 (2018). (DOI: 10.1088/1361-6528/aa9a1b) abstract

Study of the effect of varying core diameter, shell thickness and strain velocity on the tensile properties of single crystals of Cu-Ag core-shell nanowire using molecular dynamics simulations, J Sarkar and DK Das, JOURNAL OF NANOPARTICLE RESEARCH, 20, 9 (2018). (DOI: 10.1007/s11051-017-4117-y) abstract

Self-Organization of Amorphous Carbon Nanocapsules into Diamond Nanocrystals Driven by Self-Nanoscopic Excessive Pressure under Moderate Electron Irradiation without External Heating, CB Wang and S Ling and J Yang and DW Rao and ZG Guo, SMALL, 14, UNSP 1702072 (2018). (DOI: 10.1002/smll.201702072) abstract

Multiscale Geometric Design Principles Applied to 3D Printed Schwarzites, SM Sajadi and PS Owuor and S Schara and CF Woellner and V Rodrigues and R Vajtai and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ADVANCED MATERIALS, 30, 1704820 (2018). (DOI: 10.1002/adma.201704820) abstract

Acceleration of Dynamic n-Tuple Computations in Many-Body Molecular Dynamics, PE Small and K Liu and S Tiwari and RK Kalia and A Nakano and K Nomura and P Vashishta, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING IN ASIA-PACIFIC REGION (HPC ASIA 2018), 159-170 (2018). (DOI: 10.1145/3149457.3149463) abstract

Hybrid HPC Cloud Strategies from the Student Cluster Competition, SL Harrell and A Howard, PROCEEDINGS 2018 IEEE 11TH INTERNATIONAL CONFERENCE ON CLOUD COMPUTING (CLOUD), 186-193 (2018). (DOI: 10.1109/CLOUD.2018.00031) abstract

BookLeaf: An Unstructured Hydrodynamics Mini-application Workshop paper: WRAp 2018, D Truby and SA Wright and R Kevis and S Maheswaran and JA Herdman and S Jarvis, 2018 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 615-622 (2018). (DOI: 10.1109/CLUSTER.2018.00078) abstract

A Methodology for Characterizing the Correspondence Between Real and Proxy Applications, O Aaziz and J Cook and J Cook and T Juedeman and D Richards and C Vaughan, 2018 IEEE INTERNATIONAL CONFERENCE ON CLUSTER COMPUTING (CLUSTER), 190-200 (2018). (DOI: 10.1109/CLUSTER.2018.00037) abstract

Evaluation of Line-edge/ Line-width Roughness of Directed Self- assembled PS-b-PMMA patterns using Coarse-Grained Molecular Dynamics Simulation, S Pinge and D Baskaran and YL Joo, NOVEL PATTERNING TECHNOLOGIES 2018, 10584, UNSP 105840N (2018). (DOI: 10.1117/12.2297485) abstract

Development of New Techniques for Enhancing Measurement Performance of Rheological Properties, T Murashima and K Hagita and T Kawakatsu, NIHON REOROJI GAKKAISHI, 46, 207-220 (2018). (DOI: 10.1678/rheology.46.207) abstract

AN ATOMISTIC-CONTINUUM MULTISCALE METHOD FOR MODELING THE THERMOMECHANICAL BEHAVIOR OF HETEROGENEOUS NANOSTRUCTURES, M Jahanshahi and AR Khoei and N Jafarian and N Heidarzadeh, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 16, 441-464 (2018). (DOI: 10.1615/IntJMultCompEng.2018027760) abstract

MODELING PLASTIC DEFORMATION OF NANO/SUBMICRON-SIZED TUNGSTEN PILLARS UNDER COMPRESSION: A COARSE-GRAINED ATOMISTIC APPROACH, SZ Xu, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 16, 367-376 (2018). (DOI: 10.1615/IntJMultCompEng.2018026027) abstract

Molecular Simulations of Nanographene Systems, OG Ziogos and DN Theodorou, MATERIALS TODAY-PROCEEDINGS, 5, 27446-27452 (2018). abstract

Thermal damage and ablation behavior of graphene induced by ultrafast laser irradiation, QL Xiong and ZD Sha and QX Pei and T Kitamura and ZH Li, JOURNAL OF THERMAL STRESSES, 41, 1153-1168 (2018). (DOI: 10.1080/01495739.2018.1461040) abstract

MOLECULAR DYNAMICS SIMULATION STUDY OF LIQUID-ASSISTED LASER BEAM MACHINING PROCESS, S James and VA Menon and M Parmar, PROCEEDINGS OF THE ASME 13TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2018, VOL 4, V004T03A032 (2018). abstract

MOLECULAR DYNAMICS SIMULATION STUDY OF ULTRASONIC POWDER CONSOLIDATION PROCESS, S James and P Rajanna, PROCEEDINGS OF THE ASME 13TH INTERNATIONAL MANUFACTURING SCIENCE AND ENGINEERING CONFERENCE, 2018, VOL 4, V004T03A026 (2018). abstract

Molecular Dynamics and Related Computational Methods with Applications to Drug Discovery, J Preto and F Gentile and P Winter and C Churchill and SI Omar and JA Tuszynski, COUPLED MATHEMATICAL MODELS FOR PHYSICAL AND BIOLOGICAL NANOSCALE SYSTEMS AND THEIR APPLICATIONS, 232, 267-285 (2018). (DOI: 10.1007/978-3-319-76599-0_14) abstract

P4VP-Ru-II(bda) polyelectrolyte-metal complex as water oxidation catalyst: on the unique slow-diffusion and multi-charge effects of the polyelectrolyte ligand, T Zheng and M Zhu and M Waqas and A Umair and M Zaheer and JX Yang and XZ Duan and LW Li, RSC ADVANCES, 8, 38818-38830 (2018). (DOI: 10.1039/c8ra08012g) abstract

Workload Characterization for Exascale Computing Networks, J Duro and S Petit and J Sahuquillo and ME Gomez, PROCEEDINGS 2018 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS), 383-389 (2018). (DOI: 10.1109/HPCS.2018.00069) abstract

Performance Evaluation of Scientific Applications on Intel Xeon Phi Knights Landing Clusters, JH Kang and OK Kwon and J Jeong and K Lim and H Ryu, PROCEEDINGS 2018 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS), 338-341 (2018). (DOI: 10.1109/HPCS.2018.00063) abstract

Molecular Dynamics study of rare-earth doped Mg-silicate nanoparticles in vitreous silica: from the preform to the fiber, J Turlier and S Chaussedent and X Bidault and NB Gaumer and D Guichaoua and P Raso and H Fneich and A Mehdi and DR Neuville and M Vermillac and W Blanc, FIBER LASERS AND GLASS PHOTONICS: MATERIALS THROUGH APPLICATIONS, 10683, 106832W (2018). (DOI: 10.1117/12.2306777) abstract

Concurrent atomistic-continuum simulations of uniaxial compression of gold nano/submicropillars, SZ Xu and MI Latypov and YQ Su, PHILOSOPHICAL MAGAZINE LETTERS, 98, 173-182 (2018). (DOI: 10.1080/09500839.2018.1515506) abstract

Molecular dynamic simulation of grain size and work temperature effect on mechanical properties of polycrystalline copper, ZW Zhang and P Chen and F Qin, 2018 19TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY (ICEPT), 228-232 (2018). abstract

Molecular Dynamics Investigation of the Effect of Lanthanum on the Diffusivity of Niobium in Austenite, HY Wang and ZF Yao and XY Gao and P Cui and HP Ren, MATERIALS TRANSACTIONS, 59, 706-711 (2018). (DOI: 10.2320/matertrans.M2018013) abstract

Misorientation dependence of atomic structure and energy of < 10(1 )over-bar0 > symmetric tilt boundaries in magnesium, A Ostapovets and AD Sheikh-Ali, PHILOSOPHICAL MAGAZINE, 98, 3235-3246 (2018). (DOI: 10.1080/14786435.2018.1524160) abstract

Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters, K Okuwaki and Y Mochizuki and H Doi and S Kawada and T Ozawa and K Yasuoka, RSC ADVANCES, 8, 34582-34595 (2018). (DOI: 10.1039/c8ra07428c) abstract

H-2/CH4 Gas Separation Using Graphene Drilled With Elliptical Pores, B Raghavan and T Gupta, MATERIALS TODAY-PROCEEDINGS, 5, 20972-20976 (2018). (DOI: 10.1016/j.matpr.2018.06.487) abstract

Molecular Dynamics Simulations of Adsorption of CH4 in Nanocone, JJ Cheng and WH Lin and GW Wang, 2ND INTERNATIONAL CONFERENCE ON ENERGY AND POWER ENGINEERING (EPE 2018), 129-134 (2018). abstract

Revealing the deformation mechanism of amorphous polyethylene subjected to cycle loading via molecular dynamics simulations, QH Fang and YY Tian and H Wu and J Li, RSC ADVANCES, 8, 32377-32386 (2018). (DOI: 10.1039/c8ra05868g) abstract

The equation of state of n-pentane in the atomistic model TraPPE-EH, BU Valeev and VV Pisarev, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, 012099 (2018). (DOI: 10.1088/1742-6596/946/1/012099) abstract

Tensile strength of Fe-Ni and Mg-Al nanocomposites: Molecular dynamic simulations, VV Pogorelko and AE Mayer, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012043 (2018). (DOI: 10.1088/1742-6596/946/1/012043) abstract

Comparison of forcefields for molecular dynamics simulations of hydrocarbon phase diagrams, VV Pisarev and SA Zakharov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012100 (2018). (DOI: 10.1088/1742-6596/946/1/012100) abstract

Diffusion regime of ion recombination in liquid, AV Lankin and MA Orekhov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012123 (2018). (DOI: 10.1088/1742-6596/946/1/012123) abstract

Atomic mechanisms of grain structure restructuring in surface of aluminum during ion implantation, DS Kryzhevich and KP Zolnikov and AV Korchuganov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012023 (2018). (DOI: 10.1088/1742-6596/946/1/012023) abstract

Features of primary radiation damage in Fe-Cr alloy near free surfaces, AV Korchuganov and KP Zolnikov and DS Kryzhevich, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012015 (2018). (DOI: 10.1088/1742-6596/946/1/012015) abstract

Quantum nuclear effects in water using centroid molecular dynamics, ND Kondratyuk and GE Norman and VV Stegailov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012109 (2018). (DOI: 10.1088/1742-6596/946/1/012109) abstract

The behavior of stress correlations and glass transition temperature in liquid aluminum at cooling and heating process, EM Kirova and VV Pisarev, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946 (2018). (DOI: 10.1088/1742-6596/946/1/012115) abstract

Nanostructures nucleation in carbon-metal gaseous phase: A molecular dynamics study, GM Galiullina and ND Orekhov and VV Stegailov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012110 (2018). (DOI: 10.1088/1742-6596/946/1/012110) abstract

Influence of deposited nanoparticles on the spall strength of metals under the action of picosecond pulses of shock compression, AA Ebel and AE Mayer, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012045 (2018). (DOI: 10.1088/1742-6596/946/1/012045) abstract

Structure of amorphous carbon quenched from liquid in the pressure range 1-40 GPa: Molecular dynamic modeling, VS Dozhdikov and AY Basharin and PR Levashov, XXXII INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER (ELBRUS 2017), 946, UNSP 012086 (2018). (DOI: 10.1088/1742-6596/946/1/012086) abstract

Artificial biomembrane morphology: a dissipative particle dynamics study, M Becton and R Averett and XQ Wang, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 36, 2976-2987 (2018). (DOI: 10.1080/07391102.2017.1373705) abstract

Digital Core Modelling for Clastic Oil and Gas Reservoir, I Belozerov and V Berezovsky and M Gubaydullin and A Yur'ev, INTERNATIONAL CONFERENCE INFORMATION TECHNOLOGIES IN BUSINESS AND INDUSTRY 2018, PTS 1-4, 1015, UNSP 032016 (2018). (DOI: 10.1088/1742-6596/1015/3/032016) abstract

Study of thermal stability of disordered alloy AgxCu1-x nanoparticles by molecular dynamic simulations, VS Baidyshev and IV Chepkasov and ND Artemova, INTERNATIONAL CONFERENCE INFORMATION TECHNOLOGIES IN BUSINESS AND INDUSTRY 2018, PTS 1-4, 1015, UNSP 032021 (2018). (DOI: 10.1088/1742-6596/1015/3/032021) abstract

Mathematical modeling of the crack growth in linear elastic isotropic materials by conventional fracture mechanics approaches and by molecular dynamics method: crack propagation direction angle under mixed mode loading, L Stepanova and S Bronnikov, INTERNATIONAL CONFERENCE APPLIED MATHEMATICS, COMPUTATIONAL SCIENCE AND MECHANICS: CURRENT PROBLEMS, 973, UNSP 012046 (2018). (DOI: 10.1088/1742-6596/973/1/012046) abstract

Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods, S Thomas and KM Ajith and SU Lee and MC Valsakumar, RSC ADVANCES, 8, 27283-27292 (2018). (DOI: 10.1039/c8ra02967a) abstract

Softly-confined Water Cluster between Freestanding Graphene Sheets, R Agustian and A Akaishi and J Nakamura, IRAGO CONFERENCE 2017: A 360-DEGREE OUTLOOK ON CRITICAL SCIENTIFIC AND TECHNOLOGICAL CHALLENGES FOR A SUSTAINABLE SOCIETY, 1929, UNSP 020006 (2018). (DOI: 10.1063/1.5021919) abstract

Making glassy solids ductile at room temperature by imparting flexibility into their amorphous structure, Z Fan and J Ding and E Ma, MATERIALS RESEARCH LETTERS, 6, 570-583 (2018). (DOI: 10.1080/21663831.2018.1503198) abstract

Level-Spread: A New Job Allocation Policy for Dragonfly Networks, YJ Zhang and O Tuncer and F Kaplan and K Olcoz and VJ Leung and AK Coskun, 2018 32ND IEEE INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM (IPDPS), 1123-1132 (2018). (DOI: 10.1109/IPDPS.2018.00121) abstract

Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study, IA Navid and S Subrina, RSC ADVANCES, 8, 31690-31699 (2018). (DOI: 10.1039/c8ra06156d) abstract

Local stress analysis of partial dislocation interactions with symmetrical-tilt grain boundaries containing E-structural units, S Mohan and RZ Li and HB Chew, PHILOSOPHICAL MAGAZINE, 98, 2345-2366 (2018). (DOI: 10.1080/14786435.2018.1486049) abstract

Theoretical Study of Ag Interactions in Amorphous Silica RRAM Devices, K Patel and J Cottom and M Bosman and AJ Kenyon and AL Shluger, 2018 25TH IEEE INTERNATIONAL SYMPOSIUM ON THE PHYSICAL AND FAILURE ANALYSIS OF INTEGRATED CIRCUITS (IPFA) (2018). abstract

Response properties at the dynamic water/dichloroethane liquid-liquid interface, Z Liu and T Stecher and H Oberhofer and K Reuter and C Scheurer, MOLECULAR PHYSICS, 116, 3409-3416 (2018). (DOI: 10.1080/00268976.2018.1504132) abstract

Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations, IM Zeron and C Vega and AL Benavides, MOLECULAR PHYSICS, 116, 3355-3365 (2018). (DOI: 10.1080/00268976.2018.1481232) abstract

Coarse-grain modelling using an equation-of-state many-body potential: application to fluid mixtures at high temperature and high pressure, JP Larentzos and JM Mansell and M Lisal and JK Brennan, MOLECULAR PHYSICS, 116, 3271-3282 (2018). (DOI: 10.1080/00268976.2018.1459920) abstract

Modelling nucleation from solution with the string method in the osmotic ensemble, CX Liu and GPF Wood and EE Santiso, MOLECULAR PHYSICS, 116, 2998-3007 (2018). (DOI: 10.1080/00268976.2018.1482016) abstract

Effect of functional-group distribution on the structure of a polymer in non-aqueous solvent, RFG Apostolo and PJ Camp and BN Cattoz and PJ Dowding and AD Schwarz, MOLECULAR PHYSICS, 116, 2942-2953 (2018). (DOI: 10.1080/00268976.2018.1511866) abstract

Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics, C Avendano and G Jackson and HH Wensink, MOLECULAR PHYSICS, 116, 2901-2910 (2018). (DOI: 10.1080/00268976.2018.1484950) abstract

How do immobilised cell-adhesive Arg-Gly-Asp-containing peptides behave at the PAA brush surface?, O Guskova and V Savchenko and U Konig and P Uhlmann and JU Sommer, MOLECULAR SIMULATION, 44, 1325-1337 (2018). (DOI: 10.1080/08927022.2018.1502429) abstract

The effect of alumina nanoparticles on the thermal properties of PMMA: a molecular dynamics simulation, M Mohammadi and J Davoodi, MOLECULAR SIMULATION, 44, 1304-1311 (2018). (DOI: 10.1080/08927022.2018.1498975) abstract

Temperature and Size Effect on the Mechanical Properties of Indium Phosphide Nanowire: An Atomistic Study, TH Pial and T Rakib and P Bose and S Mojumder and M Motalab, PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2017), 1980, UNSP 030023 (2018). (DOI: 10.1063/1.5044302) abstract

Shear Based Analysis of Nickel Nano-Plate by Molecular Dynamics Simulations, TA Jui and P Bose and T Rakib and S Mojumder and M Motalab, PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2017), 1980, UNSP 030025 (2018). (DOI: 10.1063/1.5044304) abstract

Temperature and Strain Rate Dependent Mechanical Properties of Ultrathin Metallic Nanowires: A Molecular Dynamics Study, MF Alam and MR Bin Shahadat, PROCEEDINGS OF THE 12TH INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING (ICME 2017), 1980, UNSP 030015 (2018). (DOI: 10.1063/1.5044294) abstract

Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study, SM Nahid and S Nahian and M Motalab and T Rakib and S Mojumder and MM Islam, RSC ADVANCES, 8, 30354-30365 (2018). (DOI: 10.1039/c8ra04728f) abstract

Controlling the electrical conductive network formation in nanorod filled polymer nanocomposites by tuning nanorod stiffness, YY Gao and RB Ma and H Zhang and J Liu and XY Zhao and LQ Zhang, RSC ADVANCES, 8, 30248-30256 (2018). (DOI: 10.1039/c8ra06264a) abstract

Subsurface deformation studies of aluminium during wear and its theoretical understanding using molecular dynamics, CS Tiwary and J Prakash and S Chakraborty and DR Mahapatra and K Chattopadhyay, PHILOSOPHICAL MAGAZINE, 98, 2680-2700 (2018). (DOI: 10.1080/14786435.2018.1502481) abstract

Density Functional Tight Binding Calculations for the Simulation of Shocked Nitromethane with LATTE-LAMMPS, R Perriot and CFA Negre and SD McGrane and MJ Cawkwell, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 050014 (2018). (DOI: 10.1063/1.5044797) abstract

Molecular Scale Study of the Plastic Response of Tantalum under Ramp Compression and Release, AP Moore and H Lim and JL Brown and JMD Lane, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 050013 (2018). (DOI: 10.1063/1.5044796) abstract

Modeling Pressure-driven Assembly of Polymer Coated Nanoparticles, JMD Lane and KM Salerno and I Srivastava and GS Grest and HY Fan, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 090007 (2018). (DOI: 10.1063/1.5044864) abstract

Molecular Dynamics Study of Shock Compression in Porous Silica Glass, K Jones and JMD Lane and TJ Vogler, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 050010 (2018). (DOI: 10.1063/1.5044793) abstract

Towards Predicting Susceptibility of Grain Boundaries to Failure in BCC Materials, SJ Fensin and EN Hahn, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 050007 (2018). (DOI: 10.1063/1.5044790) abstract

Molecular Dynamics Simulations of Rapidly Heated RDX, M Elert and R Le and S Emery and P Giannuzzi and D McCarthy and I Schweigert, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 050006 (2018). (DOI: 10.1063/1.5044789) abstract

Modeling and Measurements of the XRD Patterns of Extended Solids under High-Pressure, IG Batyrev and SP Coleman and JA Ciezak-Jenkins and E Stavrou and JM Zaug, SHOCK COMPRESSION OF CONDENSED MATTER - 2017, 1979, UNSP 050003 (2018). (DOI: 10.1063/1.5044786) abstract

Molecular dynamics simulation of the spreading of the nanosized droplet on a graphene-coated substrate: the effect of the contact line forces, RQ Shen and QS Bai and X He and AM Zhang and FH Zhang, MOLECULAR SIMULATION, 44, 1229-1236 (2018). (DOI: 10.1080/08927022.2018.1479750) abstract

Molecular dynamics simulation of primary detonation process of TATB crystal under shock loading, HJ Li and AY Li and YS Dou, MOLECULAR SIMULATION, 44, 1176-1182 (2018). (DOI: 10.1080/08927022.2018.1475735) abstract

Computer Study of Atomic Mechanisms of Intercalation/Deintercalation of Li Ions in a Silicene Anode on an Ag (111) Substrate, AY Galashev and KA Ivanichkina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 165, A1788-A1796 (2018). (DOI: 10.1149/2.0751809jes) abstract

An Experimental and Modeling Investigation of Al-based Nanocomposites Manufactured via Ultrasonic Cavitation and Solidification Processing, Y Xuan and DJ Zhang and L Nastac, MATERIALS TODAY-PROCEEDINGS, 5, 16022-16031 (2018). (DOI: 10.1016/j.matpr.2018.05.047) abstract

Molecular dynamics simulation of droplet nucleation and growth on a rough surface: revealing the microscopic mechanism of the flooding mode, D Niu and GH Tang, RSC ADVANCES, 8, 24517-24524 (2018). (DOI: 10.1039/c8ra04003f) abstract

New Cr-Ni-Base Alloy for High-Temperature Applications Designed on the Basis of First Principles Calculations, VI Razumovskiy and D Scheiber and IM Razumovskii and VN Butrim and AS Trushnikova and SB Varlamova and AG Beresnev, ADVANCES IN CONDENSED MATTER PHYSICS, 9383981 (2018). (DOI: 10.1155/2018/9383981) abstract

Hot pressing-induced alignment of hexagonal boron nitride in SEBS elastomer for superior thermally conductive composites, CP Yu and WB Gong and J Zhang and WB Lv and W Tian and XD Fan and YG Yao, RSC ADVANCES, 8, 25835-25845 (2018). (DOI: 10.1039/c8ra04700f) abstract

Mechanisms underlying interactions between PAMAM dendron-grafted surfaces with DPPC membranes, J Li and K Jin and SC Mushnoori and M Dutt, RSC ADVANCES, 8, 24982-24992 (2018). (DOI: 10.1039/c8ra03742f) abstract

Physical Characteristics of Nanoscale Titanium-Aluminum Alloy Powder during 3D Printing Laser Sintering Process - A Molecular Dynamics Study, LF Lai and DM Lu and CH Li and KH Chen and SC Lin and YC Su and S Jiang and DS Liu and KS Hsu and JM Lu and MH Lee and Z Chen, PROCEEDINGS OF 4TH IEEE INTERNATIONAL CONFERENCE ON APPLIED SYSTEM INNOVATION 2018 ( IEEE ICASI 2018 ), 1318-1321 (2018). abstract

Effects of low- to medium-angle grain boundaries on creep properties of superalloy, CJ Zhang and WB Hu and CY Liu and YS Zhao and J Shang and ZX Wen, MATERIALS SCIENCE AND TECHNOLOGY, 34, 1176-1187 (2018). (DOI: 10.1080/02670836.2018.1428405) abstract

Highly scalable discrete-particle simulations with novel coarse- graining: accessing the microscale, TI Mattox and JP Larentzos and SG Moore and CP Stone and DA Ibanez and AP Thompson and M Lisal and JK Brennan and SJ Plimpton, MOLECULAR PHYSICS, 116, 2061-2069 (2018). (DOI: 10.1080/00268976.2018.1471532) abstract

The effect of ionisation of silica nanoparticles on their binding to nonionic surfactants in oil-water system: an atomistic molecular dynamic study, P Katiyar and JK Singh, MOLECULAR PHYSICS, 116, 2022-2031 (2018). (DOI: 10.1080/00268976.2018.1456683) abstract

Calculations of potential of mean force: application to ion-pairs and host-guest systems, L Garnier and J Devemy and C Bonal and P Malfreyt, MOLECULAR PHYSICS, 116, 1998-2008 (2018). (DOI: 10.1080/00268976.2018.1442593) abstract

Colloid Nanoparticles and Carbon Nanotubes. What Can We Learn About Their Biomedical Application From Molecular Dynamics Simulations?, T Panczyk and L Konczak and P Wolski, MODERN PROBLEMS OF MOLECULAR PHYSICS, 197, 23-37 (2018). (DOI: 10.1007/978-3-319-61109-9_2) abstract

Large-Scale Simulations of Foamed Glass Aggregate for Geotechnical Design Parameters, P Aminpour and KJ Sjoblom and S Yeom and RH Swan and A Filshill and TD Stark, IFCEE 2018: ADVANCES IN GEOMATERIAL MODELING AND SITE CHARACTERIZATION, 206-217 (2018). abstract

Molecular dynamics study of self-diffusion in stoichiometric B2-NiAl crystals, M Mazdziarz and J Rojek and S Nosewicz, PHILOSOPHICAL MAGAZINE, 98, 2257-2274 (2018). (DOI: 10.1080/14786435.2018.1480838) abstract

Interdiffusion and thermotransport in Ni-Al liquid alloys, T Ahmed and WY Wang and R Kozubski and ZK Liu and IV Belova and GE Murch, PHILOSOPHICAL MAGAZINE, 98, 2221-2246 (2018). (DOI: 10.1080/14786435.2018.1479077) abstract

Balancing distributed analytics' energy consumption using physics- inspired models, B Kraczek and T Salonidis and P Basu and S Saghaian and A Sydney and B Ko and T LaPorta and K Chan and J Lambert, DISRUPTIVE TECHNOLOGIES IN INFORMATION SCIENCES, 10652, UNSP 1065206 (2018). (DOI: 10.1117/12.2304485) abstract

Molecular Dynamics Simulations of Iron/Graphite Interfacial Behaviors: Influence of Oxygen, YJ Yin and W Li and HJ Shen and JX Zhou and H Nan and MS Deng and X Shen and ZX Tu, ISIJ INTERNATIONAL, 58, 1022-1027 (2018). (DOI: 10.2355/isijinternational.ISIJINT-2017-667) abstract

Dissipative particle dynamics study of velocity autocorrelation function and self-diffusion coefficient in terms of interaction potential strength, E Zohravi and E Shirani and A Pishevar and H Karimpour, MOLECULAR PHYSICS, 116, 1659-1669 (2018). (DOI: 10.1080/00268976.2018.1441463) abstract

Visualization of Fullerene Fragmentation, K Sdeo and B Rieck and F Sadlo, 2018 IEEE PACIFIC VISUALIZATION SYMPOSIUM (PACIFICVIS), 111-115 (2018). (DOI: 10.1109/PacificVis.2018.00022) abstract

NANO-INDENTATION OF ALUMINIUM REINFORCED METALLIC GLASS COMPOSITES: A MOLECULAR DYNAMICS STUDY, D Yadav and P Gupta and N Yedla, 7TH NATIONAL CONFERENCE ON PROCESSING AND CHARACTERIZATION OF MATERIALS (NCPCM 2017), 338, UNSP 012036 (2018). (DOI: 10.1088/1757-899X/338/1/012036) abstract

Atomic scale mechanisms and brittle to ductile transition at low size in silicon, S Brochard and FA El Nabi and L Pizzagalli and A Merabet and M Texier and C Tromas and J Godet, MATERIALS TODAY-PROCEEDINGS, 5, 14693-14704 (2018). (DOI: 10.1016/j.matpr.2018.03.059) abstract

A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases, XB Lv and Z Ye and Y Sun and F Zhang and L Yang and ZJ Lin and CZ Wang and KM Ho, PHILOSOPHICAL MAGAZINE LETTERS, 98, 27-37 (2018). (DOI: 10.1080/09500839.2018.1447157) abstract

Study on mechanical properties of polyethylene with chain branching in atomic scale by molecular dynamics simulation, LJ Liao and CG Huang and CY Meng, MOLECULAR SIMULATION, 44, 1016-1024 (2018). (DOI: 10.1080/08927022.2018.1471690) abstract

Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation, LJ Liao and CY Meng and CG Huang, MOLECULAR SIMULATION, 44, 954-964 (2018). (DOI: 10.1080/08927022.2018.1467011) abstract

Quantum Interference between Two Phonon Paths and Reduced Heat Transport in Diamond Lattice with Atomic-Scale Planar Defects, YA Kosevich and IA Strelnikov, FOURTH INTERNATIONAL CONFERENCE ON QUANTUM TECHNOLOGIES (ICQT-2017), 1936, UNSP 020002-1 (2018). (DOI: 10.1063/1.5025440) abstract

An Atomistic Study of Crack-Void Interaction in Aluminum, S Chandra and MK Samal and VM Chavan and S Raghunathan, 62ND DAE SOLID STATE PHYSICS SYMPOSIUM, 1942, UNSP 050030 (2018). (DOI: 10.1063/1.5028661) abstract

Understanding the thermal properties of amorphous solids using machine- learning-based interatomic potentials, GC Sosso and VL Deringer and SR Elliott and G Csanyi, MOLECULAR SIMULATION, 44, 866-880 (2018). (DOI: 10.1080/08927022.2018.1447107) abstract

Classical molecular dynamics study for defect sink behavior in oxide dispersed strengthened alloys, MM Azeem and ZY Li and QingyuWang and QMN Amjad and M Zubair and OMH Ahmed, PROCEEDINGS OF 2018 15TH INTERNATIONAL BHURBAN CONFERENCE ON APPLIED SCIENCES AND TECHNOLOGY (IBCAST), 12-15 (2018). abstract

EFFECTS OF STRAIN ON INTERFACIAL THERMAL BOUNDARY RESISTANCE AT Si/Ge INTERFACE: STUDY OF NONEQUILIBRIUM MOLECULAR DYNAMICS, XL Zhang and QW Wang, HEAT TRANSFER RESEARCH, 49, 45-52 (2018). abstract

Optimization Study of Hydrogen Gas Adsorption on Zig-zag Single-walled Carbon Nanotubes: The Artificial Neural Network Analysis, Nasruddin and M Lestari and Supriyadi and Sholahudin, INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS FOR BETTER FUTURE 2017, 333, UNSP 012031 (2018). (DOI: 10.1088/1757-899X/333/1/012031) abstract

Face-centred cubic to body-centred cubic phase transformation under 100 tensile loading, HX Xie and JY Yu and T Yu and FX Yin, PHILOSOPHICAL MAGAZINE, 98, 1696-1707 (2018). (DOI: 10.1080/14786435.2018.1456687) abstract

Modeling Thermal Effects in Metals Irradiated by Copper Nanoclusters, B Batgerel and S Dimova and T Kupenova and I Puzynin and T Puzynina and I Hristov and R Hristova and Z Tukhlievi and Z Sharipov, MATHEMATICAL MODELING AND COMPUTATIONAL PHYSICS 2017 (MMCP 2017), 173, UNSP 06001 (2018). (DOI: 10.1051/epjconf/201817306001) abstract

Mechanical properties of gamma-graphyne nanotubes, MY Li and YM Zhang and YL Jiang and Y Zhang and YM Wang and HM Zhou, RSC ADVANCES, 8, 15659-15666 (2018). (DOI: 10.1039/c8ra01970c) abstract

Adaptive multiscale predictive modelling, JT Oden, ACTA NUMERICA, 27, 353-450 (2018). (DOI: 10.1017/S096249291800003X) abstract

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes, TF Yu and LF Bai and ZJ Xu and XN Yang, MOLECULAR SIMULATION, 44, 840-849 (2018). (DOI: 10.1080/08927022.2018.1464161) abstract

Structural and dynamical properties predicted by reactive force fields simulations for four common pure fluids at liquid and gaseous non- reactive conditions, TTB Le and A Striolo and DR Cole, MOLECULAR SIMULATION, 44, 826-839 (2018). (DOI: 10.1080/08927022.2018.1455005) abstract

Calculation of excess free energy of molecular solids comprised of flexible molecules using Einstein molecule method, ARK Reddy and SN Punnathanam, MOLECULAR SIMULATION, 44, 781-788 (2018). (DOI: 10.1080/08927022.2018.1450984) abstract

On the Simulation of Complex Reactions Using Replica Exchange Molecular Dynamics (REMD), L Xin and H Sun, ACTA PHYSICO-CHIMICA SINICA, 34, 1179-1188 (2018). (DOI: 10.3866/PKU.WHXB201803161) abstract

Effects of fullerene coalescence on the thermal conductivity of carbon nanopeapods, JQ Li and HJ Shen, MOLECULAR PHYSICS, 116, 1297-1305 (2018). (DOI: 10.1080/00268976.2018.1424361) abstract

A MULTI-SCALE MODEL FOR BENDING STIFFNESS OF CNT STRANDS IN CNT FIBERS, AI Azad and R Dargazany and R Mirzaeifar and S Mall, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 14, UNSP V014T11A030 (2018). abstract

Collision cascades interact with an edge dislocation in bcc Fe: a molecular dynamics study, H Wang and JT Tian and W Zhou and XF Chen and B Bai and JM Xue, RSC ADVANCES, 8, 14017-14024 (2018). (DOI: 10.1039/c8ra00141c) abstract

Effect of topological defects on mechanical properties of graphene sheets: a molecular dynamics study, G Rajasekaran and A Parashar, MATERIALS TODAY-PROCEEDINGS, 5, 6780-6788 (2018). abstract

Interfacial properties of the ionic liquid bmim triflate over a wide range of temperatures, JL Rivera and L Molina-Rodriguez and M Ramos-Estrada and P Navarro-Santos and E Lima, RSC ADVANCES, 8, 10115-10123 (2018). (DOI: 10.1039/c8ra00915e) abstract

Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST, YL Zhu and D Pan and ZW Li and H Liu and HJ Qian and Y Zhao and ZY Lu and ZY Sun, MOLECULAR PHYSICS, 116, 1065-1077 (2018). (DOI: 10.1080/00268976.2018.1434904) abstract

Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study, J Liu and HX Wan and HH Zhou and YC Feng and LQ Zhang and AV Lyulin, RSC ADVANCES, 8, 13008-13017 (2018). (DOI: 10.1039/c8ra00405f) abstract

Nanoindentation and deformation behaviors of silicon covered with amorphous SiO2: a molecular dynamic study, J Chen and JQ Shi and YP Wang and JP Sun and J Han and K Sun and L Fang, RSC ADVANCES, 8, 12597-12607 (2018). (DOI: 10.1039/c7ra13638b) abstract

Molecular dynamics simulations of the self-organization of side-chain decorated polyaromatic conjugation molecules: phase separated lamellar and columnar structures and dispersion behaviors in toluene solvent, LY He and PM Wang and LP He and Z Qu and JH Luo and BL Peng and XQ Tang and Y Pei, RSC ADVANCES, 8, 11134-11144 (2018). (DOI: 10.1039/c7ra13101a) abstract

Mechanical response of bilayer silicene nanoribbons under uniaxial tension, MR Chavez-Castillo and MA Rodriguez-Meza and L Meza-Montes, RSC ADVANCES, 8, 10785-10793 (2018). (DOI: 10.1039/c7ra12482a) abstract

Temperature and configurational effects on the Young's modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields, IH Sahputra and A Alexiadis and MJ Adams, MOLECULAR SIMULATION, 44, 774-780 (2018). (DOI: 10.1080/08927022.2018.1450983) abstract

Molecular dynamics study of thrombin capture by aptamers TBA26 and TBA29 coupled to a DNA origami, N Kumar and JM Seminario, MOLECULAR SIMULATION, 44, 749-756 (2018). (DOI: 10.1080/08927022.2018.1448977) abstract

Tensile loading characteristics of hydrogen stored carbon nanotubes in PEM fuel cell operating conditions using molecular dynamics simulation, V Vijayaraghavan and JFN Dethan and A Garg, MOLECULAR SIMULATION, 44, 736-742 (2018). (DOI: 10.1080/08927022.2018.1445246) abstract

Effect of nanostructure on heat transfer between fluid and copper plate: a molecular dynamics simulation study, T Fu and QL Wang, MOLECULAR SIMULATION, 44, 697-702 (2018). (DOI: 10.1080/08927022.2018.1431836) abstract

MOLECULAR DYNAMICS INVESTIGATION OF PHASE CHANGE INDUCED BY ULTRAFAST LASER IRRADIATION, PF Ji and YM Rong and YW Zhang and Y Tang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A066 (2018). abstract

HEAT CONDUCTION IN SI/GE SUPERLATTICES: A MOLECULAR DYNAMICS STUDY, PF Ji and YM Rong and YW Zhang and Y Tang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A071 (2018). abstract

IMPACT OF GRAIN BOUNDARIES ON THE HEAT CONDUCTIVITY OF MONO-LAYER HEXAGONAL BORON NITRIDE, MSR Elapolu and A Tabarraei, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A011 (2018). abstract

NANOSTRUCTURE-DRIVEN THERMAL SWITCH USING MOLECULAR SIMULATIONS, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2017 VOL 8, UNSP V008T10A074 (2018). abstract

Correlated Debye model for atomic motions in metal nanocrystals, P Scardi and A Flor, PHILOSOPHICAL MAGAZINE, 98, 1412-1435 (2018). (DOI: 10.1080/14786435.2018.1435918) abstract

Convergence of calculated dislocation core structures in hexagonal close packed titanium, M Poschmann and M Asta and DC Chrzan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 014003 (2018). (DOI: 10.1088/1361-651X/aa9ba9) abstract

Postbuckling behaviour of graphene-reinforced plate with interfacial effect, AK Srivastava and D Kumar, ARCHIVES OF MECHANICS, 70, 3-36 (2018). abstract

Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations, N Mathew and MP Kroonblawd and T Sewell and DL Thompson, MOLECULAR SIMULATION, 44, 613-622 (2018). (DOI: 10.1080/08927022.2017.1418084) abstract

Influence of strain on dislocation core in silicon, L Pizzagalli and J Godet and S Brochard, PHILOSOPHICAL MAGAZINE, 98, 1151-1169 (2018). (DOI: 10.1080/14786435.2018.1431412) abstract

Molecular simulations of entangled defect structures around nanoparticles in nematic liquid crystals, A Humpert and SF Brown and MP Allen, LIQUID CRYSTALS, 45, 59-69 (2018). (DOI: 10.1080/02678292.2017.1295478) abstract

A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties, J Chua and QS Tu, POLYMERS, 10, 64 (2018). (DOI: 10.3390/polym10010064) abstract

Finite-size effects of Kirkwood-Buff integrals from molecular simulations, N Dawass and P Kruger and SK Schnell and D Bedeaux and S Kjelstrup and JM Simon and TJH Vlugt, MOLECULAR SIMULATION, 44, 599-612 (2018). (DOI: 10.1080/08927022.2017.1416114) abstract

Assessment of the elastic properties of amorphous calcium silicates hydrates (I) and (II) structures by molecular dynamics simulation, J Fu and F Bernard and S Kamali-Bernard, MOLECULAR SIMULATION, 44, 285-299 (2018). (DOI: 10.1080/08927022.2017.1373191) abstract

A molecular dynamics investigation of the micro-mechanism for vacancy formation between Ag3Sn and beta Sn under electromigration, JC Zhang and J Yang and LH Liang and YJ Xu and J Guo, MOLECULAR PHYSICS, 116, 99-106 (2018). (DOI: 10.1080/00268976.2017.1367855) abstract

Molecular dynamics simulation of the viscoelasticity of polymer nanocomposites under oscillatory shear: effect of interfacial chemical coupling, ZW Li and J Liu and ZY Zhang and YY Gao and L Liu and LQ Zhang and BB Yuan, RSC ADVANCES, 8, 8141-8151 (2018). (DOI: 10.1039/c7ra13415k) abstract

Molecular dynamics simulation of magnetic field influence on waxy crude oil, XJ Chen and L Hou and WC Li and SY Li and YJ Chen, JOURNAL OF MOLECULAR LIQUIDS, 249, 1052-1059 (2018). (DOI: 10.1016/j.molliq.2017.11.101) abstract

Reduction of the effective shear viscosity in polymer solutions due to crossflow migration in microchannels: Effective viscosity models based on DPD simulations, TL Palmer and G Baardsen and R Skartlien, JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 39, 190-206 (2018). (DOI: 10.1080/01932691.2017.1306784) abstract

Numerical Study of Mechanical Properties of Nanoparticles of beta-Type Ti-Nb Alloy under Conditions Identical to Laser Sintering. Multilevel Approach, A Nikonov and A Zharmukhambetova and A Ponomareva and A Dmitriev, PHYSICAL MESOMECHANICS, 21, 43-51 (2018). (DOI: 10.1134/S102995991801006X) abstract

Molecular dynamics simulations of nanosheets of polymeric carbon nitride and comparison with experimental observations, P Chamorro- Posada and P Martin-Ramos and FM Sanchez-Arevalo and RC Dante, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 26, 137-144 (2018). (DOI: 10.1080/1536383X.2017.1419341) abstract

Analytical and Computational Studies of Correlations of Hydrodynamic Fluctuations in Shear Flow, X Bian and MG Deng and GE Karniadakis, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 23, 93-117 (2018). (DOI: 10.4208/cicp.OA-2017-0051) abstract

Interface-Related Shear Banding Deformation of Amorphous/Crystalline CuZr/Cu Nanolaminates by Molecular Dynamics Simulations, Y Cui and Y Shibutani and P Huang and F Wang and KW Xu and TJ Lu, MATERIALS TRANSACTIONS, 59, 230-236 (2018). abstract

Investigating Compaction by Intergranular Pressure Solution Using the Discrete Element Method, MPA van den Ende and G Marketos and AR Niemeijer and CJ Spiers, JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 123, 107-124 (2018). (DOI: 10.1002/2017JB014440) abstract

Tensile behavior of polymer nanocomposite reinforced with graphene containing defects, R Sun and LL Li and C Feng and S Kitipornchai and J Yang, EUROPEAN POLYMER JOURNAL, 98, 475-482 (2018). (DOI: 10.1016/j.eurpolymj.2017.11.050) abstract

Diffusion microrheology of ferrofluids, R Peredo-Ortiz and M Hernandez-Contreras, REVISTA MEXICANA DE FISICA, 64, 82-93 (2018). abstract

Influence of Abrasive Shape on the Abrasion and Phase Transformation of Monocrystalline Silicon, JQ Shi and XQ Wei and J Chen and K Sun and L Fang, CRYSTALS, 8, 32 (2018). (DOI: 10.3390/cryst8010032) abstract

Sequence determinants of protein phase behavior from a coarse-grained model, GL Dignon and WW Zheng and YC Kim and RB Best and J Mittal, PLOS COMPUTATIONAL BIOLOGY, 14, e1005941 (2018). (DOI: 10.1371/journal.pcbi.1005941) abstract

Epitaxial CVD Growth of Ultra-Thin Si Passivation Layers on Strained Ge Fin Structures, R Loo and H Arimura and D Cott and L Witters and G Pourtois and A Schulze and B Douhard and W Vanherle and G Eneman and O Richard and P Favia and J Mitard and D Mocuta and R Langer and N Collaert, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 7, P66-P72 (2018). (DOI: 10.1149/2.0191802jss) abstract

Investigation of twin-twin interaction in deformed magnesium alloy, Q Sun and A Ostapovets and XY Zhang and L Tan and Q Liu, PHILOSOPHICAL MAGAZINE, 98, 741-751 (2018). (DOI: 10.1080/14786435.2017.1417648) abstract

Structure and rheology of self-assembled aqueous suspensions of nanoparticles and wormlike micelles, A Sambasivam and S Dhakal and R Sureshkumar, MOLECULAR SIMULATION, 44, 485-493 (2018). (DOI: 10.1080/08927022.2017.1387658) abstract

Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N, GO Rutter and AH Brown and D Quigley and TR Walsh and MP Allen, MOLECULAR SIMULATION, 44, 463-469 (2018). (DOI: 10.1080/08927022.2017.1405158) abstract

Long-range stress transmission guides endothelial gap formation, CC Hardin and J Chattoraj and G Manomohan and J Colombo and T Nguyen and D Tambe and JJ Fredberg and K Birukov and JP Butler and E Del Gado and R Krishnan, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 495, 749-754 (2018). (DOI: 10.1016/j.bbrc.2017.11.066) abstract

Dendrite formation in silicon anodes of lithium-ion batteries, LA Selis and JM Seminario, RSC ADVANCES, 8, 5255-5267 (2018). (DOI: 10.1039/c7ra12690e) abstract

Reduction of electron heating by magnetizing ultracold neutral plasma, SK Tiwari and SD Baalrud, PHYSICS OF PLASMAS, 25, 013511 (2018). (DOI: 10.1063/1.5013320) abstract

Bending energy of 2D materials: graphene, MoS2 and imogolite, RI Gonzalez and FJ Valencia and J Rogan and JA Valdivia and J Sofo and M Kiwi and F Munoz, RSC ADVANCES, 8, 4577-4583 (2018). (DOI: 10.1039/c7ra10983k) abstract

A nanoscale perspective on the effects of transverse microprestress on drying creep of nanoporous solids, R Sinko and ZP Bazant and S Keten, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170570 (2018). (DOI: 10.1098/rspa.2017.0570) abstract

Discrete-to-continuum modelling of weakly interacting incommensurate two-dimensional lattices, MI Espanol and D Golovaty and JP Wilber, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 474, 20170612 (2018). (DOI: 10.1098/rspa.2017.0612) abstract

Void growth in single crystal Copper-an atomistic modeling and statistical analysis study, S Chandra and MK Samal and VM Chavan and S Raghunathan, PHILOSOPHICAL MAGAZINE, 98, 577-604 (2018). (DOI: 10.1080/14786435.2017.1412591) abstract

Atomistic and Experimental Investigation of the Effect of Depth of Cut on Diamond Cutting of Cerium, JJ Zhang and MB Shuai and HB Zheng and Y Li and M Jin and T Sun, MICROMACHINES, 9, 26 (2018). (DOI: 10.3390/mi9010026) abstract

Load-transfer and failure behaviors of crosslinked interfaces in collagen-mimic carbon nanotube bundles, M Lin and XY Sun and W Xie and ZQ Zhang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 135, 376-382 (2018). (DOI: 10.1016/j.ijmecsci.2017.11.036) abstract

Supercritical Methane Diffusion in Shale Nanopores: Effects of Pressure, Mineral Types, and Moisture Content, S Wang and QH Feng and M Zha and F Javadpour and QH Hu, ENERGY & FUELS, 32, 169-180 (2018). (DOI: 10.1021/acs.energyfuels.7b02892) abstract

Anomalous electrokinetics at hydrophobic surfaces: Effects of ion specificity and interfacial water structure, QQ Cao and RR Netz, ELECTROCHIMICA ACTA, 259, 1011-1020 (2018). (DOI: 10.1016/j.electacta.2017.11.031) abstract

Tuning the Friction of Silicon Surfaces Using Nanopatterns at the Nanoscale, J Han and JP Sun and S Xu and D Song and Y Han and H Zhu and L Fang, COATINGS, 8, 7 (2018). (DOI: 10.3390/coatings8010007) abstract

Molecular dynamics simulation of continuous nanoflow transport through the uneven wettability channel, K Zhang and FH Wang and YJ Lu, AIP ADVANCES, 8, 015111 (2018). (DOI: 10.1063/1.5006369) abstract

Molecular dynamics simulation on the effect of nanoparticles on the heat transfer characteristics of pool boiling, XY Yin and CZ Hu and ML Bai and JZ Lv, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 73, 94-105 (2018). (DOI: 10.1080/10407790.2017.1420323) abstract

Water chain formation on rutile TiO2 (110) nanocrystal: A molecular dynamics simulation approach, M Foroutan and M Darvishi and SM Fatemi and KH Babazadeh, JOURNAL OF MOLECULAR LIQUIDS, 250, 344-352 (2018). (DOI: 10.1016/j.molliq.2017.12.021) abstract

A review of recent theoretical and computational studies on pinned surface nanobubbles, YW Liu and XR Zhang, CHINESE PHYSICS B, 27, 014401 (2018). (DOI: 10.1088/1674-1056/27/1/014401) abstract

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces, LR Pestana and LE Felberg and T Head- Gordon, ACS NANO, 12, 448-454 (2018). (DOI: 10.1021/acsnano.7b06805) abstract

Self-Recovery Superhydrophobic Surfaces: Modular Design, E Lisi and M Amabili and S Meloni and A Giacomello and CM Casciola, ACS NANO, 12, 359-367 (2018). (DOI: 10.1021/acsnano.7b06438) abstract

Initiation mechanisms and kinetic analysis of the isothermal decomposition of poly(alpha-methylstyrene): a ReaxFF molecular dynamics study, SD Hu and WG Sun and J Fu and ZW Zhang and WD Wu and YJ Tang, RSC ADVANCES, 8, 3423-3432 (2018). (DOI: 10.1039/c7ra12467h) abstract

Mechanism of ultra-low friction of multilayer graphene studied by all atom molecular dynamics, T Maeda and H Washizu, MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 24, 757-764 (2018). (DOI: 10.1007/s00542-017-3398-5) abstract

Deformation of periodic nanovoid structures in Mg single crystals, SZ Xu and YQ Su and SZ Chavoshi, MATERIALS RESEARCH EXPRESS, 5, 016523 (2018). (DOI: 10.1088/2053-1591/aaa678) abstract

Atomistic analysis to characterize the impact of temperature and defects on the mechanical properties of germanene sheet, R Paul and T Tasnim and S Saha and M Motalab, MATERIALS RESEARCH EXPRESS, 5, 015062 (2018). (DOI: 10.1088/2053-1591/aaa73d) abstract

Comparison of subsurface damages on mono-crystalline silicon between traditional nanoscale machining and laser-assisted nanoscale machining via molecular dynamics simulation, HF Dai and SB Li and GY Chen, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 414, 61-67 (2018). (DOI: 10.1016/j.nimb.2017.10.017) abstract

Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (beta-SiC), DR Sahoo and I Szlufarska and D Morgan and N Swaminathan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 414, 45-60 (2018). (DOI: 10.1016/j.nimb.2017.10.011) abstract

Surface charge-dependent transport of water in graphene nano-channels, AT Celebi and M Barisik and A Beskok, MICROFLUIDICS AND NANOFLUIDICS, 22, 7 (2018). (DOI: 10.1007/s10404-017-2027-z) abstract

Simulating the thermodynamics of charging in weak polyelectrolytes: the Debye-Huckel limit, VS Rathee and BJ Sikora and H Sidky and JK Whitmer, MATERIALS RESEARCH EXPRESS, 5, 014010 (2018). (DOI: 10.1088/2053-1591/aaa049) abstract

Adding Nonconnected Monomers to Manage the Layering Crystallization of Polymers on Athermal Substrate, H Yang and XZ Cao and B Zhou and YS Liu and CX Wu, MACROMOLECULAR THEORY AND SIMULATIONS, 27, 1700068 (2018). (DOI: 10.1002/mats.201700068) abstract

Reaction characteristics of Ni-Al nanolayers by molecular dynamics simulation, GY Jung and WC Jeon and S Lee and SH Jung and SG Cho and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 57, 290-296 (2018). (DOI: 10.1016/j.jiec.2017.08.035) abstract

Surface Stress and Surface Tension in Polymeric Networks, HY Liang and Z Cao and ZL Wang and AV Dobrynin, ACS MACRO LETTERS, 7, 116-121 (2018). (DOI: 10.1021/acsmacrolett.7b00812) abstract

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling, D Kepaptsoglou and JD Baran and F Azough and D Ekren and D Srivastava and M Molinari and SC Parker and QM Ramasse and R Freer, INORGANIC CHEMISTRY, 57, 45-55 (2018). (DOI: 10.1021/acs.inorgchem.7b01584) abstract

Significantly High Thermal Rectification in an Asymmetric Polymer Molecule Driven by Diffusive versus Ballistic Transport, H Ma and ZT Tian, NANO LETTERS, 18, 43-48 (2018). (DOI: 10.1021/acs.nanolett.7b02867) abstract

Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions, T Trnka and I Tvaroska and J Koca, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 291-302 (2018). (DOI: 10.1021/acs.jctc.7b00870) abstract

Anomalous Vascular Dynamics of Nanoworms within Blood Flow, HL Ye and ZQ Shen and L Yu and M Wei and Y Li, ACS BIOMATERIALS SCIENCE & ENGINEERING, 4, 66-77 (2018). (DOI: 10.1021/acsbiomaterials.7b00434) abstract

Molecular dynamics simulations of temperature effect on tungsten sputtering yields under helium bombardment, QL Meng and LL Niu and Y Zhang and GH Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 61, 017121 (2018). (DOI: 10.1007/s11433-017-9109-8) abstract

Coupled discrete/continuum simulations of the impact of granular slugs with clamped beams: Stand-off effects, A Goel and T Uth and T Liu and HNG Wadley and VS Deshpande, MECHANICS OF MATERIALS, 116, 90-103 (2018). (DOI: 10.1016/j.mechmat.2017.03.001) abstract

Pressure-driven supercritical CO2 transport through a silica nanochannel, B Liu and XQ Li and C Qi and TY Mai and KY Zhan and L Zhao and Y Shen, RSC ADVANCES, 8, 1461-1468 (2018). (DOI: 10.1039/c7ra11746a) abstract

Atomistic simulations on intergranular fracture toughness of copper bicrystals with symmetric tilt grain boundaries, CB Cui and HG Beom, METALS AND MATERIALS INTERNATIONAL, 24, 35-41 (2018). (DOI: 10.1007/s12540-017-7307-3) abstract

Predictive modeling of solidification during laser additive manufacturing of nickel superalloys: recent developments, future directions, S Ghosh, MATERIALS RESEARCH EXPRESS, 5, 012001 (2018). (DOI: 10.1088/2053-1591/aaa04c) abstract

Glassy behavior and dynamic tweed in defect-free multiferroics, XF Wang and EKH Salje and J Sun and XD Ding, APPLIED PHYSICS LETTERS, 112, 012901 (2018). (DOI: 10.1063/1.5006034) abstract

Molecular dynamics analysis of nanomachining of rapidly solidified aluminium, T Otieno and K Abou-El-Hossein, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 94, 121-131 (2018). (DOI: 10.1007/s00170-017-0853-5) abstract

Study on machinability of silicon irradiated by swift ions, JS Wang and RT Chen and XD Zhang and FZ Fang, PRECISION ENGINEERING-JOURNAL OF THE INTERNATIONAL SOCIETIES FOR PRECISION ENGINEERING AND NANOTECHNOLOGY, 51, 577-581 (2018). (DOI: 10.1016/j.precisioneng.2017.10.013) abstract

AACSD: An atomistic analyzer for crystal structure and defects, ZR Liu and RF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 222, 229-239 (2018). (DOI: 10.1016/j.cpc.2017.07.026) abstract

A new cubic Ia(3)over-bard crystal structure observed in a model single component system by molecular dynamics simulation, KA Lokshin and VA Levashov and MV Lobanov, ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 233, 67-71 (2018). (DOI: 10.1515/zkri-2017-2066) abstract

Molecular dynamics investigation of conversion methods for excess adsorption amount of shale gas, WB Jiang and M Lin, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 49, 241-249 (2018). (DOI: 10.1016/j.jngse.2017.11.006) abstract

Deformation of Heterogeneous Nanocrystalline Lamella with a Preexisting Crack, SX Huang and J Wang and CZ Zhou, JOM, 70, 60-65 (2018). (DOI: 10.1007/s11837-017-2626-x) abstract

Investigating the settling dynamics of cohesive silt particles with particle-resolving simulations, R Sun and H Xiao and HL Sun, ADVANCES IN WATER RESOURCES, 111, 406-422 (2018). (DOI: 10.1016/j.advwatres.2017.11.012) abstract

Revisiting the diffusion mechanism of helium in UO2: A DFT+ U study, XY Liu and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 498, 373-377 (2018). (DOI: 10.1016/j.jnucmat.2017.10.066) abstract

Parallel programming with Easy Java Simulations, F Esquembre and W Christian and M Belloni, AMERICAN JOURNAL OF PHYSICS, 86, 54-67 (2018). (DOI: 10.1119/1.5012510) abstract

Molecular dynamics simulations of the mechanical annealing process in metallic glasses: Effects of strain amplitude and temperature, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 479, 42-48 (2018). (DOI: 10.1016/j.jnoncrysol.2017.10.009) abstract

VoroTop: Voronoi cell topology visualization and analysis toolkit, EA Lazar, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 015011 (2018). (DOI: 10.1088/1361-651X/aa9a01) abstract

Structure and lifetimes in ionic liquids and their mixtures, S Gehrke and M von Domaros and R Clark and O Holloczki and M Brehm and T Welton and A Luzar and B Kirchner, FARADAY DISCUSSIONS, 206, 219-245 (2018). (DOI: 10.1039/c7fd00166e) abstract

Exfoliation of graphene and fluorographene in molecular and ionic liquids, E Bordes and J Szala-Bilnik and AAH Padua, FARADAY DISCUSSIONS, 206, 61-75 (2018). (DOI: 10.1039/c7fd00169j) abstract

Quantitative HAADF STEM of SiGe in presence of amorphous surface layers from FIB preparation, T Grieb and M Tewes and M Schowalter and K Muller-Caspary and FF Krause and T Mehrtens and JM Hartmann and A Rosenauer, ULTRAMICROSCOPY, 184, 29-36 (2018). (DOI: 10.1016/j.ultramic.2017.09.012) abstract

Divergent effect of electric fields on the mechanical property of water-filled carbon nanotubes with an application as a nanoscale trigger, HF Ye and YG Zheng and LL Zhou and JF Zhao and HW Zhang and Z Chen, NANOTECHNOLOGY, 29, 025707 (2018). (DOI: 10.1088/1361-6528/aa98ee) abstract

Moisture effect on interfacial integrity of epoxy-bonded system: a hierarchical approach, LH Tam and CL Chow and D Lau, NANOTECHNOLOGY, 29, 024001 (2018). (DOI: 10.1088/1361-6528/aa9537) abstract

The effect of high concentrations and orientations of Stone-Wales defects on the thermal conductivity of graphene nanoribbons, S Ebrahimi and M Azizi, MOLECULAR SIMULATION, 44, 236-242 (2018). (DOI: 10.1080/08927022.2017.1366654) abstract

Unphysical nucleation of diamond in the extended cutoff Tersoff potential, A Aghajamali and C de Tomas and I Suarez-Martinez and NA Marks, MOLECULAR SIMULATION, 44, 164-171 (2018). (DOI: 10.1080/08927022.2017.1355555) abstract

Molecular dynamics study of surfactant-modified water-carbon dioxide systems, J Selvag and T Kuznetsova and B Kvamme, MOLECULAR SIMULATION, 44, 128-136 (2018). (DOI: 10.1080/08927022.2017.1350783) abstract

Modeling of formation and breaking of lubricant bridge in the head-disk interface by molecular dynamic simulation, XY Dai and H Li and X Lei and SN Shen and SJ Wu and S Liu and HJ Du, MOLECULAR SIMULATION, 44, 94-99 (2018). (DOI: 10.1080/08927022.2017.1342124) abstract

Investigation of partitionless growth of epsilon-Al60Sm11 phase in Al- 10at% Sm liquid, Y Sun and Z Ye and F Zhang and ZJ Ding and CZ Wang and MJ Kramer and KM Ho, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 015006 (2018). (DOI: 10.1088/1361-651X/aa9747) abstract

Stress-dependence of kinetic transitions at atomistic defects, SL Ball and KC Alexander and CA Schuh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 26, 015007 (2018). (DOI: 10.1088/1361-651X/aa9587) abstract

Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations, S Zhang and QF Liu and HF Cheng and F Gao and C Liu and BJ Teppen, APPLIED CLAY SCIENCE, 151, 46-53 (2018). (DOI: 10.1016/j.clay.2017.10.022) abstract

Molecular simulation study of aluminum-noble gas interfacial thermal accommodation coefficients, HY Sha and R Faller and G Tetiker and P Woytowitz, AICHE JOURNAL, 64, 338-345 (2018). (DOI: 10.1002/aic.15889) abstract

Balancing strength, hardness and ductility of Cu64Zr36 nanoglasses via embedded nanocrystals, WR Jian and L Wang and XH Yao and SN Luo, NANOTECHNOLOGY, 29, 025701 (2018). (DOI: 10.1088/1361-6528/aa994f) abstract

Molecular dynamics simulation of the glass transition temperature of fullerene filled cis-1,4-polybutadiene nanocomposites, YY Gao and FY Hu and J Liu and Z Wang, CHINESE JOURNAL OF POLYMER SCIENCE, 36, 119-128 (2018). (DOI: 10.1007/s10118-018-2015-0) abstract

Anisotropic toughness and strength in graphene and its atomistic origin, MZ Hossain and T Ahmed and B Silverman and MS Khawaja and J Calderon and A Rutten and S Tse, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 110, 118-136 (2018). (DOI: 10.1016/j.jmps.2017.09.012) abstract

Charge transport and structure in semimetallic polymers, S Rudd and JF Franco-Gonzalez and SK Singh and ZU Khan and X Crispin and JW Andreasen and I Zozoulenko and D Evans, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 56, 97-104 (2018). (DOI: 10.1002/polb.24530) abstract

Impact of torsion and disorder on the thermal conductivity of Si nanowires: A nonequilibrium molecular dynamics study, M Khalkhali and F Khoeini, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 112, 216-221 (2018). (DOI: 10.1016/j.jpcs.2017.09.032) abstract

Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method, SA Etesami and E Asadi, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 112, 61-72 (2018). (DOI: 10.1016/j.jpcs.2017.09.001) abstract

Evolution of spherical nanovoids within copper polycrystals during plastic straining: Atomistic investigation, P Jing and L Yuan and R Shivpuri and CL Xu and YQ Zhang and DB Shan and B Guo, INTERNATIONAL JOURNAL OF PLASTICITY, 100, 122-141 (2018). (DOI: 10.1016/j.ijplas.2017.09.016) abstract

Uniaxial deformation of nanotwinned nanotubes in body-centered cubic tungsten, SZ Xu and SZ Chavoshi, CURRENT APPLIED PHYSICS, 18, 114-121 (2018). (DOI: 10.1016/j.cap.2017.10.003) abstract

A comprehensive molecular dynamics study of a single polystyrene chain in a good solvent, S Rasouli and MR Moghbeli and SJ Nikkhah, CURRENT APPLIED PHYSICS, 18, 68-78 (2018). (DOI: 10.1016/j.cap.2017.10.010) abstract

Molecular dynamics simulation study on the structural properties of poly (ethylene terephthalate) under uniaxial extension and thermal shrinkage processes, KC Kim and SS Jang, CURRENT APPLIED PHYSICS, 18, 19-26 (2018). (DOI: 10.1016/j.cap.2017.10.019) abstract

A molecular dynamics study on the buckling behavior of cross-linked functionalized carbon nanotubes under physical adsorption of polymer chains, S Ajori and R Ansari and S Haghighi, APPLIED SURFACE SCIENCE, 427, 704-714 (2018). (DOI: 10.1016/j.apsusc.2017.08.049) abstract

Effect of pre-existing defects in the parent fcc phase on atomistic mechanisms during the martensitic transformation in pure Fe: A molecular dynamics study, S Karewar and J Sietsma and MJ Santofimia, ACTA MATERIALIA, 142, 71-81 (2018). (DOI: 10.1016/j.actamat.2017.09.049) abstract

Nucleation kinetics in Al-Sm metallic glasses, L Zhao and GB Bokas and JH Perepezko and I Szlufarska, ACTA MATERIALIA, 142, 1-7 (2018). (DOI: 10.1016/j.actamat.2017.09.050) abstract

Spalling-like failure by cylindrical projectiles deteriorates the ballistic performance of multi-layer graphene plates, ZX Meng and JL Han and X Qin and Y Zhang and O Balogun and S Keten, CARBON, 126, 611-619 (2018). (DOI: 10.1016/j.carbon.2017.10.068) abstract

Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies, S Winczewski and MY Shaheen and J Rybicki, CARBON, 126, 165-175 (2018). (DOI: 10.1016/j.carbon.2017.10.002) abstract

MD simulation analysis of resin filling into nano-sized pore formed on metal surface, H Mori and N Matubayasi, APPLIED SURFACE SCIENCE, 427, 1084-1091 (2018). (DOI: 10.1016/j.apsusc.2017.08.123) abstract

Shock-induced stacking fault pyramids in Ni/Al multilayers, HG Xiang and HT Li and T Fu and WB Zhu and C Huang and B Yang and XH Peng, APPLIED SURFACE SCIENCE, 427, 219-225 (2018). (DOI: 10.1016/j.apsusc.2017.07.268) abstract

Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten, A De Backer and DR Mason and C Domain and D Nguyen-Manh and MC Marinica and L Ventelon and CS Becquart and SL Dudarev, NUCLEAR FUSION, 58, 016006 (2018). (DOI: 10.1088/1741-4326/aa8e0c) abstract

Structural and electronic transformation in low-angle twisted bilayer graphene, F Gargiulo and OV Yazyev, 2D MATERIALS, 5, 015019 (2018). (DOI: 10.1088/2053-1583/aa9640) abstract

Micromechanics mechanism of alpha-Fe with different types of edge dislocations under radiation damage, J Wang and LM Yu and Y Huang and C Li and ZQ Ma and HJ Li and YC Liu, MATERIALS LETTERS, 210, 325-328 (2018). (DOI: 10.1016/j.matlet.2017.09.054) abstract

Thermal transport properties of graphyne nanotube and carbon nanotube hybrid structure: nonequilibrium molecular dynamics simulations, GP Lei and HT Liu, JOURNAL OF MATERIALS SCIENCE, 53, 1310-1317 (2018). (DOI: 10.1007/s10853-017-1548-x) abstract

Indentation into an Al/Si composite: enhanced dislocation mobility at interface, ZB Zhang and H Urbassek, JOURNAL OF MATERIALS SCIENCE, 53, 799-813 (2018). (DOI: 10.1007/s10853-017-1495-6) abstract

Theoretical study of the CO formation mechanism in the CO2 gasification of lignite, GY Li and AQ Li and H Zhang and JP Wang and SY Chen and YH Liang, FUEL, 211, 353-362 (2018). (DOI: 10.1016/j.fuel.2017.09.030) abstract

Orientation dependent plasticity of metallic amorphous-crystalline interface, E Alishahi and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 141, 375-387 (2018). (DOI: 10.1016/j.commatsci.2017.09.057) abstract

A hierarchical thermo-mechanical multi-scale technique for modeling of edge dislocations in nano-crystalline structures, M Jahanshahi and AR Khoei and N Heidarzadeh and N Jafarian, COMPUTATIONAL MATERIALS SCIENCE, 141, 360-374 (2018). (DOI: 10.1016/j.commatsci.2017.09.043) abstract

Evolution of tension twinning in single crystal Ti under compressive uniaxial strain conditions, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 141, 302-312 (2018). (DOI: 10.1016/j.commatsci.2017.09.041) abstract

Atomistic simulations of plasticity in heterogeneous nanocrystalline Ni lamella, SX Huang and J Wang and N Li and JZ Zhang and CZ Zhou, COMPUTATIONAL MATERIALS SCIENCE, 141, 229-234 (2018). (DOI: 10.1016/j.commatsci.2017.09.035) abstract

Tailoring fracture strength of graphene, MAN Dewapriya and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 141, 114-121 (2018). (DOI: 10.1016/j.commatsci.2017.09.005) abstract

Effects of cooling rate on the atomic structure of Cu64Zr36 binary metallic glass, F Li and HJ Zhang and XJ Liu and CY Yu and ZP Lu, COMPUTATIONAL MATERIALS SCIENCE, 141, 59-67 (2018). (DOI: 10.1016/j.commatsci.2017.09.026) abstract

Surface damage of CuZr metallic glass by hypervelocity nano-projectile: A molecular dynamics study, A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 141, 41-48 (2018). (DOI: 10.1016/j.commatsci.2017.09.019) abstract

Molecular dynamics investigation of c-axis deformation of single crystal Ti under uniaxial stress conditions: Evolution of compression twinning and dislocations, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 141, 19-29 (2018). (DOI: 10.1016/j.commatsci.2017.09.015) abstract

Atomistic study of interfacial creep behavior in epoxy-silica bilayer system, W Jian and LH Tam and D Lau, COMPOSITES PART B-ENGINEERING, 132, 229-236 (2018). (DOI: 10.1016/j.compositesb.2017.09.006) abstract


2017

Atomistic investigation on the detachment of oil molecules from defective alumina surface, WK Xie and YZ Sun and HT Liu, APPLIED SURFACE SCIENCE, 426, 504-513 (2017). (DOI: 10.1016/j.apsusc.2017.07.163) abstract

Supramolecular Polymerization of N,N ',N '',N '''-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study, DB Korlepara and KK Bejagam and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 11492-11503 (2017). (DOI: 10.1021/acs.jpcb.7b10171) abstract

Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2, TA Ho and A Ilgen, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 11485-11491 (2017). (DOI: 10.1021/acs.jpcb.7b09215) abstract

Methane Flow through Organic-Rich Nanopores: The Key Role of Atomic- Scale Roughness, MF Castez and EA Winograd and VM Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28527-28536 (2017). (DOI: 10.1021/acs.jpcc.7b09811) abstract

A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis, MJ Wen and SN Shirodkar and P Plechac and E Kaxiras and RS Elliott and EB Tadmor, JOURNAL OF APPLIED PHYSICS, 122, 244301 (2017). (DOI: 10.1063/1.5007842) abstract

Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons, Q Mao and YH Ren and KH Luo and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 147, 244305 (2017). (DOI: 10.1063/1.5000534) abstract

Self-organisation of semi-flexible rod-like particles, B de Braaf and MO Menegon and S Paquay and P van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 147, 244901 (2017). (DOI: 10.1063/1.5000228) abstract

Crystallization of Lennard-Jones liquids under dynamic compression: Heterogeneous and homogeneous nucleation, J Cai and JC E and MX Tang and XR Zhu and Y Cai and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 147, 244501 (2017). (DOI: 10.1063/1.5010088) abstract

Fluid-fluid interfacial mobility from random walks, PL Barclay and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 147, 244703 (2017). (DOI: 10.1063/1.5002694) abstract

Ultra-fast vapor generation by a graphene nano-ratchet: a theoretical and simulation study, HR Ding and GL Peng and SQ Mo and DK Ma and SW Sharshir and N Yang, NANOSCALE, 9, 19066-19072 (2017). (DOI: 10.1039/c7nr05304e) abstract

Superhydrophobic inkjet printed flexible graphene circuits via direct- pulsed laser writing, SR Das and S Srinivasan and LR Stromberg and Q He and N Garland and WE Straszheim and PM Ajayan and G Balasubramanian and JC Claussen, NANOSCALE, 9, 19058-19065 (2017). (DOI: 10.1039/c7nr06213c) abstract

Fluctuation enhancement of ion diffusivity in liquids, MA Orekhov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32398-32403 (2017). (DOI: 10.1039/c7cp07170a) abstract

An advanced elastomer with an unprecedented combination of excellent mechanical properties and high self-healing capability, J Liu and J Liu and S Wang and J Huang and SW Wu and ZH Tang and BC Guo and LQ Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 5, 25660-25671 (2017). (DOI: 10.1039/c7ta08255j) abstract

Long-Range Organization of Membrane-Curving Proteins, M Simunovic and A Saric and JM Henderson and KYC Lee and GA Voth, ACS CENTRAL SCIENCE, 3, 1246-1253 (2017). (DOI: 10.1021/acscentsci.7b00392) abstract

Molecular Dynamics Simulation of Crystallization Cyclic Polymer Melts As Compared to Their Linear Counterparts, HY Xiao and CF Luo and DD Yan and JU Sommer, MACROMOLECULES, 50, 9796-9806 (2017). (DOI: 10.1021/acs.macromol.7b01570) abstract

Spatial Distribution of Hydrophobic Drugs in Model Nanogel-Core Star Polymers, GM Wei and VM Prabhu and VA Piunova and AC Carr and WC Swope and RD Miller, MACROMOLECULES, 50, 9702-9712 (2017). (DOI: 10.1021/acs.macromol.7b02061) abstract

Degree of Unsaturation and Backbone Orientation of Amphiphilic Macromolecules Influence Local Lipid Properties in Large Unilamellar Vesicles, A Moretti and B Zhang and B Lee and M Dutt and KE Uhrich, LANGMUIR, 33, 14663-14673 (2017). (DOI: 10.1021/acs.langmuir.7b03043) abstract

Interplay of morphology, composition, and optical properties of InP- based quantum dots emitting at the 1.55 mu m telecom wavelength, C Carmesin and M Schowalter and M Lorke and D Mourad and T Grieb and K Muller-Caspary and M Yacob and JP Reithmaier and M Benyoucef and A Rosenauer and F Jahnke, PHYSICAL REVIEW B, 96, 235309 (2017). (DOI: 10.1103/PhysRevB.96.235309) abstract

Increased stability of CuZrAl metallic glasses prepared by physical vapor deposition, GB Bokas and L Zhao and D Morgan and I Szlufarska, JOURNAL OF ALLOYS AND COMPOUNDS, 728, 1110-1115 (2017). (DOI: 10.1016/j.jallcom.2017.09.068) abstract

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation, M Fitzner and GC Sosso and F Pietrucci and S Pipolo and A Michaelides, NATURE COMMUNICATIONS, 8, 2257 (2017). (DOI: 10.1038/s41467-017-02300-x) abstract

Tuning the band structure of graphene nanoribbons through defect- interaction-driven edge patterning, L Du and TN Nguyen and A Gilman and AR Muniz and D Maroudas, PHYSICAL REVIEW B, 96, 245422 (2017). (DOI: 10.1103/PhysRevB.96.245422) abstract

Influence of Elastic Stiffness and Surface Adhesion on Bouncing of Nanoparticles, P Umstatter and HM Urbassek, NANOSCALE RESEARCH LETTERS, 12, 637 (2017). (DOI: 10.1186/s11671-017-2410-4) abstract

What experiments on pinned nanobubbles can tell about the critical nucleus for bubble nucleation, QX Xiao and YW Liu and ZJ Guo and ZP Liu and D Frenkel and J Dobnikar and XR Zhang, EUROPEAN PHYSICAL JOURNAL E, 40, 114 (2017). (DOI: 10.1140/epje/i2017-11604-7) abstract

Unusual Twisting Phonons and Breathing Modes in Tube-Terminated Phosphorene Nanoribbons and Their Effects on Thermal Conductivity, XJ Liu and JF Gao and G Zhang and YW Zhang, ADVANCED FUNCTIONAL MATERIALS, 27, 1702776 (2017). (DOI: 10.1002/adfm.201702776) abstract

Distinct Viscoelasticity of Nanoparticle-Tethering Polymers Revealed by Nonequilibrium Molecular Dynamics Simulations, PX Xu and JP Lin and LS Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28194-28203 (2017). (DOI: 10.1021/acs.jpcc.7b10455) abstract

Insights on the Role of Many-Body Polarization Effects in the Wetting of Graphitic Surfaces by Water, RP Misra and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28166-28179 (2017). (DOI: 10.1021/acs.jpcc.7b08891) abstract

Electropumping of Water in Functionalized Carbon Nanotubes Using Rotating Electric Fields, D Ostler and SK Kannam and PJ Daivis and F Frascoli and BD Todd, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28158-28165 (2017). (DOI: 10.1021/acs.jpcc.7b08326) abstract

Multiparameter and Parallel Optimization of ReaxFF Reactive Force Field for Modeling the Atomic Layer Deposition of Copper, X Hu and J Schuster and SE Schulz, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28077-28089 (2017). (DOI: 10.1021/acs.jpcc.7b09948) abstract

Structural origin of hardness decrease in irradiated sodium borosilicate glass, W Yuan and HB Peng and ML Sun and X Du and P Lv and Y Zhao and FF Liu and BT Zhang and XY Zhang and L Chen and TS Wang, JOURNAL OF CHEMICAL PHYSICS, 147, 234502 (2017). (DOI: 10.1063/1.5004220) abstract

Comparison of two protic ionic liquid behaviors in the presence of an electric field using molecular dynamics, NA Mehta and DA Levin, JOURNAL OF CHEMICAL PHYSICS, 147, 234505 (2017). (DOI: 10.1063/1.5001827) abstract

Polymorphic improvement of Stillinger-Weber potential for InGaN, XW Zhou and RE Jones and K Chu, JOURNAL OF APPLIED PHYSICS, 122, 235703 (2017). (DOI: 10.1063/1.5001339) abstract

Anomalous Tensile Detwinning in Twinned Nanowires, GM Cheng and S Yin and TH Chang and G Richter and HJ Gao and Y Zhu, PHYSICAL REVIEW LETTERS, 19, 256101 (2017). (DOI: 10.1103/PhysRevLett.119.256101) abstract

A graphene-like membrane with an ultrahigh water flux for desalination, YG Yan and WS Wang and W Li and KP Loh and J Zhang, NANOSCALE, 9, 18951-18958 (2017). (DOI: 10.1039/c7nr07193k) abstract

Large stretchability and failure mechanism of graphene kirigami under tension, ZJ Hua and Y Zhao and SH Dong and PS Yu and Y Liu and N Wei and JH Zhao, SOFT MATTER, 13, 8930-8939 (2017). (DOI: 10.1039/c7sm01574g) abstract

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions, C Shang and XJ Zhang and ZP Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32125-32131 (2017). (DOI: 10.1039/c7cp07060h) abstract

Molecular insights into the enhanced rate of CO2 absorption to produce bicarbonate in aqueous 2-amino-2-methyl-1-propanol, HM Stowe and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32116-32124 (2017). (DOI: 10.1039/c7cp05580c) abstract

Tailoring the dispersion of nanoparticles and the mechanical behavior of polymer nanocomposites by designing the chain architecture, GY Hou and W Tao and J Liu and YY Gao and LQ Zhang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32024-32037 (2017). (DOI: 10.1039/c7cp06199d) abstract

The effect of structural modifications on the thermal stability, melting points and ion interactions for a series of tetraaryl- phosphonium- based mesothermal ionic liquids, CA Cassity and B Siu and M Soltani and JL McGeehee and KJ Strickland and M Vo and EA Salter and AC Stenson and A Wierzbicki and KN West and BD Rabideau and JH Davis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31560-31571 (2017). (DOI: 10.1039/c7cp06278h) abstract

Ion Pairing and Diffusion in Magnesium Electrolytes Based on Magnesium Borohydride, D Samuel and C Steinhauser and JG Smith and A Kaufman and MD Radin and J Naruse and H Hiramatsu and DJ Siegel, ACS APPLIED MATERIALS & INTERFACES, 9, 43755-43766 (2017). (DOI: 10.1021/acsami.7b15547) abstract

Atomistic study of the solid state inside graphene nanobubbles, E Iakovlev and P Zhilyaev and I Akhatov, SCIENTIFIC REPORTS, 7, 17906 (2017). (DOI: 10.1038/s41598-017-18226-9) abstract

X-ray studies of nanoporous gold: Powder diffraction by large crystals with small holes, M Graf and BND Ngo and J Weissmuller and J Markmann, PHYSICAL REVIEW MATERIALS, 1, 076003 (2017). (DOI: 10.1103/PhysRevMaterials.1.076003) abstract

Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water, DL McCaffrey and SC Nguyen and SJ Cox and H Weller and AP Alivisatos and PL Geissler and RJ Saykally, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 13369-13373 (2017). (DOI: 10.1073/pnas.1702760114) abstract

Effective electrostatic interactions in colloid-nanoparticle mixtures, AR Denton, PHYSICAL REVIEW E, 96, 062610 (2017). (DOI: 10.1103/PhysRevE.96.062610) abstract

Prediction of Mechanical Twinning in Magnesium Silicate Post- Perovskite, P Carrez and AM Goryaeva and P Cordier, SCIENTIFIC REPORTS, 7, 17640 (2017). (DOI: 10.1038/s41598-017-18018-1) abstract

Glass-Like Through-Plane Thermal Conductivity Induced by Oxygen Vacancies in Nanoscale Epitaxial La0.5Sr0.5CoO3-delta, XW Wu and J Walter and TL Feng and J Zhu and H Zheng and JF Mitchell and N Biskup and M Varela and XL Ruan and C Leighton and XJ Wang, ADVANCED FUNCTIONAL MATERIALS, 27, 1704233 (2017). (DOI: 10.1002/adfm.201704233) abstract

Thinning Approximation for Two-Dimensional Scattering Patterns from Coarse-Grained Polymer Melts under Shear Flow, K Hagita and T Murashima and H Takano and T Kawakatsu, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 86, 124803 (2017). (DOI: 10.7566/JPSJ.86.124803) abstract

Computational study of precision nitrogen doping on graphene nanoribbon edges, Y Dong and MT Gahl and C Zhang and J Lin, NANOTECHNOLOGY, 28, 505602 (2017). (DOI: 10.1088/1361-6528/aa9727) abstract

Effect of orientation of prismatic dislocation loops on interaction with free surfaces in BCC iron, J Fikar and R Groger and R Schaublin, JOURNAL OF NUCLEAR MATERIALS, 497, 161-165 (2017). (DOI: 10.1016/j.jnucmat.2017.07.032) abstract

Twinning-governed plastic deformation in a thin film of body-centred cubic nanocrystalline ternary alloys at low temperature, J Li and QH Fang and B Liu and Y Liu and C Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 727, 69-79 (2017). (DOI: 10.1016/j.jallcom.2017.08.115) abstract

Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective, B Mantisi and N Sator and B Guillot, GEOCHIMICA ET COSMOCHIMICA ACTA, 219, 160-176 (2017). (DOI: 10.1016/j.gca.2017.09.026) abstract

Diameter-dependent elastic properties of carbon nanotube-polymer composites: Emergence of size effects from atomistic-scale simulations, M Malagu and M Goudarzi and A Lyulin and E Benvenuti and A Simone, COMPOSITES PART B-ENGINEERING, 131, 260-281 (2017). (DOI: 10.1016/j.compositesb.2017.07.029) abstract

Molecular dynamics simulations on adhesion of epoxy-silica interface in salt environment, YL Yaphary and ZC Yu and RHW Lam and D Hui and D Lau, COMPOSITES PART B-ENGINEERING, 131, 165-172 (2017). (DOI: 10.1016/j.compositesb.2017.07.038) abstract

MD-based design of SiC/graphene nanocomposites towards better mechanical performance, M Barfmal and A Montazeri, CERAMICS INTERNATIONAL, 43, 17167-17173 (2017). (DOI: 10.1016/j.ceramint.2017.09.140) abstract

Molecular dynamics simulations for responses of nano twinned diamond films under nanoindentation, C Huang and XH Peng and B Yang and YB Zhao and HG Xiang and X Chen and QB Li and T Fu, CERAMICS INTERNATIONAL, 43, 16888-16894 (2017). (DOI: 10.1016/j.ceramint.2017.09.089) abstract

Atomic-level wear behavior of sliding between silica (010) surfaces, M Wang and FL Duan, APPLIED SURFACE SCIENCE, 425, 1168-1175 (2017). (DOI: 10.1016/j.apsusc.2017.07.055) abstract

Hard particle effect on surface generation in nano-cutting, FF Xu and FZ Fang and XD Zhang, APPLIED SURFACE SCIENCE, 425, 1020-1027 (2017). (DOI: 10.1016/j.apsusc.2017.07.089) abstract

An investigation of the adsorption of potassium stearate molecules on diamond-like carbon substrate using molecular dynamics simulation, SS Guo and YZ Cao and JJ Zhang and L Gu and CW Zhang and ZQ Xu and T Sun, APPLIED SURFACE SCIENCE, 425, 384-392 (2017). (DOI: 10.1016/j.apsusc.2017.06.253) abstract

Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment, ZX Fan and OH Duparc and M Sauzay and B Diawara and ACT van Duin, JOURNAL OF MATERIALS RESEARCH, 32, 4327-4341 (2017). (DOI: 10.1557/jmr.2017.400) abstract

General application of Tolman's concept of activation energy, H Rafatijo and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 147, 224111 (2017). (DOI: 10.1063/1.5009751) abstract

Molecular modeling of the microstructure evolution during carbon fiber processing, S Desai and CY Li and TT Shen and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 147, 224705 (2017). (DOI: 10.1063/1.5000911) abstract

Cholesteric and screw-like nematic phases in systems of helical particles, G Cinacchi and A Ferrarini and A Giacometti and HB Kolli, JOURNAL OF CHEMICAL PHYSICS, 147, 224903 (2017). (DOI: 10.1063/1.4996610) abstract

Ordering nanoparticles with polymer brushes, SF Cheng and MJ Stevens and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 147, 224901 (2017). (DOI: 10.1063/1.5006048) abstract

Molecular dynamics simulations of concentration- dependent defect production in Fe-Cr and Fe-Cu alloys, YX Zhang and D Schwen and XM Bai, JOURNAL OF APPLIED PHYSICS, 122, 225902 (2017). (DOI: 10.1063/1.5008757) abstract

Atomistic simulations of carbon diffusion and segregation in liquid silicon, JP Luo and A Alateeqi and LJ Liu and T Sinno, JOURNAL OF APPLIED PHYSICS, 122, 225705 (2017). (DOI: 10.1063/1.5006944) abstract

Local environments of atomic clusters and the effect on dynamics in CuZr metallic glass-forming liquids, FX Li and MZ Li, JOURNAL OF APPLIED PHYSICS, 122, 225103 (2017). (DOI: 10.1063/1.5004262) abstract

Shock wave propagation and spall failure of nanocrystalline Cu/Ta alloys: Effect of Ta in solid-solution, J Chen and MA Tschopp and AM Dongare, JOURNAL OF APPLIED PHYSICS, 122, 225901 (2017). (DOI: 10.1063/1.5001761) abstract

Stability and thermal behavior of molybdenum disulfide nanotubes: Nonequilibrium molecular dynamics simulation using REBO potential, Z Ahadi and MS Lakmehsari and SK Singh and J Davoodi, JOURNAL OF APPLIED PHYSICS, 122, 224303 (2017). (DOI: 10.1063/1.5001383) abstract

Chiral expression from molecular to macroscopic level via pH modulation in terbium coordination polymers, J Huang and HM Ding and Y Xu and D Zeng and H Zhu and DM Zang and SS Bao and YQ Ma and LM Zheng, NATURE COMMUNICATIONS, 8, 2131 (2017). (DOI: 10.1038/s41467-017-02260-2) abstract

Controlling states of water droplets on nanostructured surfaces by design, CQ Zhu and YR Gao and YY Huang and H Li and S Meng and JS Francisco and XC Zeng, NANOSCALE, 9, 18240-18245 (2017). (DOI: 10.1039/c7nr06896d) abstract

Machine learnt bond order potential to model metal-organic (Co-C) heterostructures, B Narayanan and H Chan and A Kinaci and FG Sen and SK Gray and MKY Chan and SKRS Sankaranarayanan, NANOSCALE, 9, 18229-18239 (2017). (DOI: 10.1039/c7nr06038f) abstract

Wrinkling formation in simply-supported graphenes under tension and compression loadings, C Androulidakis and EN Koukaras and MGP Carbone and M Hadjinicolaou and C Galiotis, NANOSCALE, 9, 18180-18188 (2017). (DOI: 10.1039/c7nr06463b) abstract

Joint experimental and theoretical studies of the surprising stability of the aryl pentazole upon noncovalent binding to beta-cyclodextrin, YZ Yang and XF Liu and RB Zhang and SP Pang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31236-31244 (2017). (DOI: 10.1039/c7cp05783k) abstract

Structuring polymer gels via catalytic reactions, V Hugouvieux and W Kob, SOFT MATTER, 13, 8706-8716 (2017). (DOI: 10.1039/c7sm01814b) abstract

Efficient approach to compute melting properties fully from ab initio with application to Cu, LF Zhu and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 96, 224202 (2017). (DOI: 10.1103/PhysRevB.96.224202) abstract

Atomic-resolution three-dimensional hydration structures on a heterogeneously charged surface, K Umeda and L Zivanovic and K Kobayashi and J Ritala and H Kominami and P Spijker and AS Foster and H Yamada, NATURE COMMUNICATIONS, 8, 2111 (2017). (DOI: 10.1038/s41467-017-01896-4) abstract

Linking morphology to thermal conductivity in PEDOT: an atomistic investigation, C Genovese and A Antidormi and R Dettori and C Caddeo and A Mattoni and L Colombo and C Melis, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 494002 (2017). (DOI: 10.1088/1361-6463/aa9467) abstract

Driven Translocation of Linked Ring Polymers through a Pore, M Caraglio and E Orlandini and SG Whittington, MACROMOLECULES, 50, 9437-9444 (2017). (DOI: 10.1021/acs.macromol.7b02023) abstract

Quantifying the Fracture Behavior of Brittle and Ductile Thin Films of Semiconducting Polymers, MA Alkhadra and SE Root and KM Hilby and D Rodriquez and F Sugiyama and DJ Lipomi, CHEMISTRY OF MATERIALS, 29, 10139-10149 (2017). (DOI: 10.1021/acs.chemmater.7b03922) abstract

Atomistic Simulation for Local Atomic Structures of Amorphous Ni-P Alloys with Near-Eutectic Compositions, C Peng and Y Li and YH Deng and P Peng, ACTA METALLURGICA SINICA, 53, 1659-1668 (2017). (DOI: 10.11900/0412.1961.2017.00185) abstract

Nanocrystalline nickel-graphene nanoplatelets composite: Superior mechanical properties and mechanics of properties enhancement at the atomistic level, F Yazdandoost and AY Boroujeni and R Mirzaeifar, PHYSICAL REVIEW MATERIALS, 1, 076001 (2017). (DOI: 10.1103/PhysRevMaterials.1.076001) abstract

Atomistic Origins of Ductility Enhancement in Metal Oxide Coated Silicon Nanowires for Li-Ion Battery Anodes, A Gao and S Mukherjee and I Srivastava and M Daly and CV Singh, ADVANCED MATERIALS INTERFACES, 4, 1700920 (2017). (DOI: 10.1002/admi.201700920) abstract

Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level, AC Ngandjong and A Rucci and M Maiza and G Shukla and J Vazquez-Arenas and AA Franco, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5966-5972 (2017). (DOI: 10.1021/acs.jpclett.7b02647) abstract

Molecular Recognition of Ice by Fully Flexible Molecules, PM Naullage and L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26949-26957 (2017). (DOI: 10.1021/acs.jpcc.7b10265) abstract

Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials, ST John and G Csanyi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10934-10949 (2017). (DOI: 10.1021/acs.jpcb.7b09636) abstract

Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study, A Kommu and V Velachi and M Natalia and DS Cordeiro and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 9320-9329 (2017). (DOI: 10.1021/acs.jpca.7b09766) abstract

Effects of nanoparticle heating on the structure of a concentrated aqueous salt solution, JO Sindt and AJ Alexander and PJ Camp, JOURNAL OF CHEMICAL PHYSICS, 147, 214506 (2017). (DOI: 10.1063/1.5002002) abstract

Atomistic simulations of the equation of state and hybridization of liquid carbon at a temperature of 6000 K in the pressure range of 1-25 GPa, VS Dozhdikov and AY Basharin and PR Levashov and DV Minakov, JOURNAL OF CHEMICAL PHYSICS, 147, 214302 (2017). (DOI: 10.1063/1.4999070) abstract

Brittle to ductile transition of metallic glasses induced by embedding spherical nanovoids, BD Zhu and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 122, 215108 (2017). (DOI: 10.1063/1.4997281) abstract

Structural modification through pressurized sub-T-g annealing of metallic glasses, A Foroughi and H Ashuri and R Tavakoli and M Stoica and D Sopu and J Eckert, JOURNAL OF APPLIED PHYSICS, 122, 215106 (2017). (DOI: 10.1063/1.5004058) abstract

Macroscopic chiral symmetry breaking in monolayers of achiral nonconvex platelets, N Pakalidou and DL Cheung and AJ Masters and C Avendano, SOFT MATTER, 13, 8618-8624 (2017). (DOI: 10.1039/c7sm01840a) abstract

Simulational insights into the mechanical response of prestretched double network filled elastomers, WH Wang and ZY Zhang and T Davris and J Liu and YY Gao and LQ Zhang and AV Lyulin, SOFT MATTER, 13, 8597-8608 (2017). (DOI: 10.1039/c7sm01794d) abstract

Assessing numerical methods for molecular and particle simulation, XC Shang and M Kroger and B Leimkuhler, SOFT MATTER, 13, 8565-8578 (2017). (DOI: 10.1039/c7sm01526g) abstract

Hydrogen bond directed surface dynamics at tactic poly(methyl methacrylate)/water interface, KC Jha and S Bekele and A Dhinojwala and M Tsige, SOFT MATTER, 13, 8556-8564 (2017). (DOI: 10.1039/c7sm01959a) abstract

Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases, YY Sun and P Padmanabhan and M Misra and FA Escobedo, SOFT MATTER, 13, 8542-8555 (2017). (DOI: 10.1039/c7sm01819c) abstract

Self-assembly in densely grafted macromolecules with amphiphilic monomer units: diagram of states, AA Lazutin and VV Vasilevskaya and AR Khokhlov, SOFT MATTER, 13, 8525-8533 (2017). (DOI: 10.1039/c7sm01560g) abstract

Topological structure and mechanics of glassy polymer networks, RM Elder and TW Sirk, SOFT MATTER, 13, 8392-8401 (2017). (DOI: 10.1039/c7sm01695f) abstract

Atomistic potential for graphene and other sp(2) carbon systems, ZG Fthenakis and G Kalosakas and GD Chatzidakis and C Galiotis and K Papagelis and NN Lathiotakis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30925-30932 (2017). (DOI: 10.1039/c7cp06362h) abstract

CO2 activating hydrocarbon transport across nanopore throat: insights from molecular dynamics simulation, YG Yan and ZH Dong and YN Zhang and P Wang and TM Fang and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30439-30444 (2017). (DOI: 10.1039/c7cp05759h) abstract

Crystal genes in a marginal glass-forming system of Ni50Zr50, TQ Wen and L Tang and Y Sun and KM Ho and CZ Wang and N Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30429-30438 (2017). (DOI: 10.1039/c7cp05976k) abstract

Trefoil-Shaped Outer-Sphere Ion Clusters Mediate Lanthanide(III) Ion Transport with Diglycolamide Ligands, DM Brigham and AS Ivanov and BA Moyer and LH Delmau and VS Bryantsev and RJ Ellis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 17350-17358 (2017). (DOI: 10.1021/jacs.7b07318) abstract

Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence, F Azough and SS Jackson and D Ekren and R Freer and M Molinari and SR Yeandel and PM Panchmatia and SC Parker and DH Maldonado and DM Kepaptsoglou and QM Ramasse, ACS APPLIED MATERIALS & INTERFACES, 9, 41988-42000 (2017). (DOI: 10.1021/acsami.7b14231) abstract

Mechanical properties and fracture behaviour of defective phosphorene nanotubes under uniaxial tension, P Liu and QX Pei and W Huang and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 485303 (2017). (DOI: 10.1088/1361-6463/aa8f66) abstract

Mechanical properties and dislocation nucleation in nanocrystals with blunt edges, J Amodeo and K Lizoul, MATERIALS & DESIGN, 135, 223-231 (2017). (DOI: 10.1016/j.matdes.2017.09.009) abstract

Study of structural, mechanical and thermal properties of theta-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations, PS Ghosh and K Ali and A Vineet and A Voleti and A Arya, JOURNAL OF ALLOYS AND COMPOUNDS, 726, 989-1002 (2017). (DOI: 10.1016/j.jallcom.2017.08.058) abstract

Physical aging effects on the dynamic relaxation behavior and mechanical properties of Cu46Zr46Al8 metallic glass, JC Qiao and SD Feng and JM Pelletier and D Crespo and E Pineda and Y Yao, JOURNAL OF ALLOYS AND COMPOUNDS, 726, 195-200 (2017). (DOI: 10.1016/j.jallcom.2017.07.291) abstract

Oil removing properties of exfoliated graphite in actual produced water treatment, K Takeuchi and H Kitazawa and M Fujishige and N Akuzawa and J Ortiz-Medina and A Morelos-Gomez and R Cruz-Silva and T Araki and T Hayashi and M Endo, JOURNAL OF WATER PROCESS ENGINEERING, 20, 226-231 (2017). (DOI: 10.1016/j.jwpe.2017.11.009) abstract

Ultrafast Bonding of Wafer Scale Vertical Aligned Carbon Nanotubes onto Gold Surface by Induction Heating, XH Song and LP Zhao and JY Wang and YC Qiao, NANOSCIENCE AND NANOTECHNOLOGY LETTERS, 9, 2083-2087 (2017). (DOI: 10.1166/nnl.2017.2552) abstract

Aggregation-induced emission in lamellar solids of colloidal perovskite quantum wells, J Jagielski and S Kumar and MC Wang and D Scullion and R Lawrence and YT Li and S Yakunin and T Tian and MV Kovalenko and YC Chiu and EJG Santos and SC Lin and CJ Shih, SCIENCE ADVANCES, 3, eaaq0208 (2017). (DOI: 10.1126/sciadv.aaq0208) abstract

A molecular-dynamics study of the tensile deformation and fracture behavior of nanostructured lithium aluminum oxide, Y Yu and YH Shen and GD Zhao and XL Zheng, EPL, 120, 56002 (2017). (DOI: 10.1209/0295-5075/120/56002) abstract

Effect of water content on the thermal degradation of amorphous polyamide 6,6: A collective variable-driven hyperdynamics study, B Arash and BJ Thijsse and A Pecenko and A Simone, POLYMER DEGRADATION AND STABILITY, 146, 260-266 (2017). (DOI: 10.1016/j.polymdegradstab.2017.10.019) abstract

Tensile deformation of semi-crystalline polymers by molecular dynamics simulation, SW Deng, IRANIAN POLYMER JOURNAL, 26, 903-911 (2017). (DOI: 10.1007/s13726-017-0577-2) abstract

Thermal Transport in Soft PAAm Hydrogels, N Tang and Z Peng and RL Guo and M An and XD Chen and XB Li and N Yang and JF Zang, POLYMERS, 9, 688 (2017). (DOI: 10.3390/polym9120688) abstract

Molecular Dynamics Investigation on Coke Ash Behavior in the High- Temperature Zones of a Blast Furnace: Influence of Alkalis, KJ Li and R Khanna and JL Zhang and M Bouhadja and MM Sun and M Barati and ZJ Liu and CV Singh, ENERGY & FUELS, 31, 13466-13474 (2017). (DOI: 10.1021/acs.energyfuels.7b02795) abstract

Plastic Deformation of Pressured Metallic Glass, Y Cheng and CX Peng and ZT Zhang and PF Wang and SZ Yuan and L Wang, MATERIALS, 10, 1361 (2017). (DOI: 10.3390/ma10121361) abstract

Dissolution of Monocrystalline Silicon Nanomembranes and Their Use as Encapsulation Layers and Electrical Interfaces in Water-Soluble Electronics, YK Lee and KJ Yu and EM Song and AB Farimani and F Vitale and ZQ Xie and Y Yoon and Y Kim and A Richardson and HW Luan and YX Wu and X Xie and TH Lucas and K Crawford and YF Mei and X Feng and YG Huang and B Litt and NR Aluru and L Yin and JA Rogers, ACS NANO, 11, 12562-12572 (2017). (DOI: 10.1021/acsnano.7b06697) abstract

Wrinkle-Free Single-Crystal Graphene Wafer Grown on Strain-Engineered Substrates, B Deng and ZQ Pang and SL Chen and X Li and CX Meng and JY Li and MX Liu and JX Wu and Y Qi and WH Dang and H Yang and YF Zhang and J Zhang and N Kang and HQ Xu and Q Fu and XH Qiu and P Gao and YJ Wei and ZF Liu and HL Peng, ACS NANO, 11, 12337-12345 (2017). (DOI: 10.1021/acsnano.7b06196) abstract

Temperature dependence of dynamic and mechanical properties in poly (acrylic acid)/graphene oxide nanocomposites, G Kritikos and K Karatasos, MATERIALS TODAY COMMUNICATIONS, 13, 359-366 (2017). (DOI: 10.1016/j.mtcomm.2017.11.006) abstract

Line tensions of galena (001) and sphalerite (110) surfaces: A molecular dynamics study, MH Anvari and QX Liu and ZH Xu and P Choi, JOURNAL OF MOLECULAR LIQUIDS, 248, 634-642 (2017). (DOI: 10.1016/j.molliq.2017.10.037) abstract

Frequency-dependent hydrodynamic interaction between two solid spheres, G Jung and F Schmid, PHYSICS OF FLUIDS, 29, 126101 (2017). (DOI: 10.1063/1.5001565) abstract

Anomalous characteristics of pore formation in Graphene induced by Si- nanoparticle bombardment, JH Park and R Murugesan and J Lee and NR Aluru, MRS COMMUNICATIONS, 7, 840-847 (2017). (DOI: 10.1557/mrc.2017.123) abstract

Learning the deformation mechanism of poly(vinylidine fluoride-co- chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics, LY Wang and J Ma and XD He and H Ke and J Liu and CY Zhang, JOURNAL OF MOLECULAR MODELING, 23, 361 (2017). (DOI: 10.1007/s00894-017-3529-z) abstract

ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon, RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6222-6229 (2017). (DOI: 10.1021/acs.jctc.7b00867) abstract

Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics - A Proof of Concept Study on Weakly Polar Organic Molecules, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6158-6166 (2017). (DOI: 10.1021/acs.jctc.7b00611) abstract

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex, AO Dohn and EO Jonsson and G Levi and JJ Mortensen and O Lopez-Acevedo and KS Thygesen and KW Jacobsen and J Ulstrup and NE Henriksen and KB Moller and H Jonsson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6010-6022 (2017). (DOI: 10.1021/acs.jctc.7b00621) abstract

Influence of Dielectric Constant on Ionic Transport in Polyether-Based Electrolytes, BK Wheatle and JR Keith and S Mogurampelly and NA Lynd and V Ganesan, ACS MACRO LETTERS, 6, 1362-1367 (2017). (DOI: 10.1021/acsmacrolett.7b00810) abstract

Atomistic simulations of nanocrystalline U-0.5Th0.5O2 solid solution under uniaxial tension, HX Xiao and XM Wang and CS Long and XF Tian and H Wang, NUCLEAR ENGINEERING AND TECHNOLOGY, 49, 1733-1739 (2017). (DOI: 10.1016/j.net.2017.07.024) abstract

Molecular Insights into Early Nuclei and Interfacial Mismatch during Vapor Deposition of Hybrid Perovskites on Titanium Dioxide Substrate, JF Wang and LL Zhao and MC Wang and SC Lin, CRYSTAL GROWTH & DESIGN, 17, 6201-6211 (2017). (DOI: 10.1021/acs.cgd.7b00626) abstract

Dislocations penetrating an Al/Si interface, ZB Zhang and HM Urbassek, AIP ADVANCES, 7, 125119 (2017). (DOI: 10.1063/1.5008886) abstract

Phonon optimized interatomic potential for aluminum, MG Muraleedharan and A Rohskopf and V Yang and A Henry, AIP ADVANCES, 7, 125022 (2017). (DOI: 10.1063/1.5003158) abstract

Metallic glass-based chiral nanolattice: Light weight, auxeticity, and superior mechanical properties, ZD Sha and CM She and GK Xu and QX Pei and ZS Liu and TJ Wang and HJ Gao, MATERIALS TODAY, 20, 569-576 (2017). (DOI: 10.1016/j.mattod.2017.10.001) abstract

Dislocation and Structural Studies at Metal-Metallic Glass Interface at Low Temperature, P Gupta and N Yedla, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5694-5704 (2017). (DOI: 10.1007/s11665-017-3026-7) abstract

Elastic crack propagation model for crystalline solids using a self- consistent coupled atomistic-continuum framework, S Ghosh and JX Zhang, INTERNATIONAL JOURNAL OF FRACTURE, 208, 171-189 (2017). (DOI: 10.1007/s10704-017-0232-0) abstract

Control of electro-osmotic flow by mixed polymer brushes: Molecular dynamics simulations, G Yan and QQ Cao and JT Xin and F Luo and LQ Zhu, POLYMER ENGINEERING AND SCIENCE, 57, 1293-1300 (2017). (DOI: 10.1002/pen.24510) abstract

Void-shape effects on strength properties of nanoporous materials, S Brach and S Cherubini and D Kondo and G Vairo, MECHANICS RESEARCH COMMUNICATIONS, 86, 11-17 (2017). (DOI: 10.1016/j.mechrescom.2017.10.009) abstract

Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems, JS Kim and D Seol and J Ji and HS Jang and Y Kim and BJ Lee, CALPHAD- COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 59, 131-141 (2017). (DOI: 10.1016/j.calphad.2017.09.005) abstract

Molecular dynamics study of plastic deformation mechanism in Cu/Ag multilayers, YY Tian and J Li and ZY Hu and ZP Wang and QH Fang, CHINESE PHYSICS B, 26, 126802 (2017). (DOI: 10.1088/1674-1056/26/12/126802) abstract

Mechanical behavior enhancement of defective graphene sheet employing boron nitride coating via atomistic study, AR Setoodeh and H Badjian, MATERIALS RESEARCH EXPRESS, 4, 125019 (2017). (DOI: 10.1088/2053-1591/aa9ac2) abstract

Interface structure and contact melting in AgCu eutectic. A molecular dynamics study, O Bystrenko and V Kartuzov, MATERIALS RESEARCH EXPRESS, 4, 126503 (2017). (DOI: 10.1088/2053-1591/aa9b63) abstract

Effect of Nematic Ordering on the Elasticity and Yielding in Disordered Polymeric Solids, A Giuntoli and N Calonaci and S Bernini and D Leporini, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1760-1769 (2017). (DOI: 10.1002/polb.24425) abstract

Influence of Side Chain Linker Length on Ion-Transport Properties of Polymeric Ionic Liquids, JR Keith and S Mogurampelly and BK Wheatle and V Ganesan, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1718-1723 (2017). (DOI: 10.1002/polb.24440) abstract

Negative In-Plane Poisson's Ratio for Single Layer Black Phosphorus: An Atomistic Simulation Study, DT Ho and VH Ho and HS Park and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1700285 (2017). (DOI: 10.1002/pssb.201700285) abstract

Structural responses of metallic glasses under neutron irradiation, L Yang and HY Li and PW Wang and SY Wu and GQ Guo and B Liao and QL Guo and XQ Fan and P Huang and HB Lou and FM Guo and QS Zeng and T Sun and Y Ren and LY Chen, SCIENTIFIC REPORTS, 7, 16739 (2017). (DOI: 10.1038/s41598-017-17099-2) abstract

A method to perform modulated structure studies using the program ZMC, EJ Chan and DJ Goossens, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 50, 1834-1843 (2017). (DOI: 10.1107/S1600576717015023) abstract

An atomistic study of the deformation behavior of tungsten nanowires, SZ Xu and YQ Su and DK Chen and LL Li, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 788 (2017). (DOI: 10.1007/s00339-017-1414-3) abstract

Discrete simulation of granular and particle-fluid flows: from fundamental study to engineering application, W Ge and LM Wang and J Xu and FG Chen and GZ Zhou and LQ Lu and Q Chang and JH Li, REVIEWS IN CHEMICAL ENGINEERING, 33, 551-623 (2017). (DOI: 10.1515/revce-2015-0079) abstract

Modelling the deposition process on the CdTe/CdS interface, M Yu and SD Kenny, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 412, 66-70 (2017). (DOI: 10.1016/j.nimb.2017.09.012) abstract

Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays, VV Korolkov and M Baldoni and K Watanabe and T Taniguchi and E Besley and PH Beton, NATURE CHEMISTRY, 9, 1191-1197 (2017). (DOI: 10.1038/NCHEM.2824) abstract

Simulations of micron-scale fracture using atomistic-based boundary element method, XJ Wu and XT Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085008 (2017). (DOI: 10.1088/1361-651X/aa8fac) abstract

ATK-ForceField: a new generation molecular dynamics software package, J Schneider and J Hamaekers and ST Chill and S Smidstrup and J Bulin and R Thesen and A Blom and K Stokbro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085007 (2017). (DOI: 10.1088/1361-651X/aa8ff0) abstract

Directional dependence of the threshold displacement energies in metal oxides, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085009 (2017). (DOI: 10.1088/1361-651X/aa9193) abstract

Deformation behaviors of three-dimensional graphene honeycombs under out-of-plane compression: Atomistic simulations and predictive modeling, FC Meng and C Chen and DY Hu and J Song, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 109, 241-251 (2017). (DOI: 10.1016/j.jmps.2017.09.003) abstract

A cohesive-frictional force field (CFFF) for colloidal calcium- silicate-hydrates, SD Palkovic and S Yip and O Buyukozturk, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 109, 160-177 (2017). (DOI: 10.1016/j.jmps.2017.08.012) abstract

Multi-scale modeling of thermal conductivity of SiC-reinforced aluminum metal matrix composite, XY Dong and YC Shin, JOURNAL OF COMPOSITE MATERIALS, 51, 3941-3953 (2017). (DOI: 10.1177/0021998317695873) abstract

From cellulose to kerogen: molecular simulation of a geological process, L Atmani and C Bichara and RJM Pellenq and H Van Damme and ACT van Duin and Z Raza and LA Truflandier and A Obliger and PG Kralert and FJ Ulm and JM Leyssale, CHEMICAL SCIENCE, 8, 8325-8335 (2017). (DOI: 10.1039/c7sc03466k) abstract

Quantifying adhesion of ultra-thin multi-layer DLC coatings to Ni and Si substrates using shear, tension, and nanoscratch molecular dynamics simulations, MR Price and B Raeymaekers, ACTA MATERIALIA, 141, 317-326 (2017). (DOI: 10.1016/j.actamat.2017.09.031) abstract

Interface-controlled creep in metallic glass composites, C Kalcher and T Brink and J Rohrer and A Stukowski and K Albe, ACTA MATERIALIA, 141, 251-260 (2017). (DOI: 10.1016/j.actamat.2017.08.058) abstract

Nanoscale origin of the thermo-mechanical behavior of clays, L Brochard and T Honorio and M Vandamme and M Bornert and M Peigney, ACTA GEOTECHNICA, 12, 1261-1279 (2017). (DOI: 10.1007/s11440-017-0596-3) abstract

Computational study of the properties of silicon thin films on graphite, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 91, 2448-2452 (2017). (DOI: 10.1134/S003602441712007X) abstract

Nanoscale dislocation shear loops at static equilibrium and finite temperature, K Dang and L Capolungo and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085014 (2017). (DOI: 10.1088/1361-651X/aa9390) abstract

Thermal Fluctuations as a Computational Microscope for Studying Crystalline Interfaces: A Mechanistic Perspective, DK Chen and Y Kulkarni, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 121001 (2017). (DOI: 10.1115/1.4037885) abstract

Fluid heating in a nano-scale Poiseuille flow: A non-equilibrium molecular dynamics study, F Faraji and A Rajabpour, CURRENT APPLIED PHYSICS, 17, 1646-1654 (2017). (DOI: 10.1016/j.cap.2017.09.008) abstract

Buckling Behavior of Carbon Nanotubes Functionalized with Carbene under Physical Adsorption of Polymer Chains: a Molecular Dynamics Study, S Ajori and S Haghighi and R Ansari, BRAZILIAN JOURNAL OF PHYSICS, 47, 606-616 (2017). (DOI: 10.1007/s13538-017-0528-6) abstract

Correlating Molecular Structure to the Behavior of Linear Styrene- Butadiene Viscosity Modifiers, US Ramasamy and M Len and A Martini, TRIBOLOGY LETTERS, 65, 147 (2017). (DOI: 10.1007/s11249-017-0926-5) abstract

Reinforcement of nanoglasses by interface strengthening, C Kalcher and O Adjaoud and J Rohrer and A Stukowski and K Albe, SCRIPTA MATERIALIA, 141, 115-119 (2017). (DOI: 10.1016/j.scriptamat.2017.08.00) abstract

Crystallization kinetics in AlxCrCoFeNi (0 <= x <= 40) high-entropy alloys, A Sharma and SA Deshmukh and PK Liaw and G Balasubramanian, SCRIPTA MATERIALIA, 141, 54-57 (2017). (DOI: 10.1016/j.scriptamat.2017.07.024) abstract

Size-dependent melting modes and behaviors of Ag nanoparticles: a molecular dynamics study, TS Liang and DJ Zhou and ZH Wu and PP Shi, NANOTECHNOLOGY, 28, 485704 (2017). (DOI: 10.1088/1361-6528/aa92ac) abstract

Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems, R Semino and NA Ramsahye and A Ghoufi and G Maurin, MICROPOROUS AND MESOPOROUS MATERIALS, 254, 184-191 (2017). (DOI: 10.1016/j.micromeso.2017.02.031) abstract

Graphene engendered 2-D structural morphology of aluminium atoms: Molecular dynamics simulation study, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 202, 329-339 (2017). (DOI: 10.1016/j.matchemphys.2017.09.043) abstract

Effect of loading direction and defects on the strength and fracture behavior of biphenylene based graphene monolayer, N Yedla and P Gupta and TY Ng and KR Geethalakshmi, MATERIALS CHEMISTRY AND PHYSICS, 202, 127-135 (2017). (DOI: 10.1016/j.matchemphys.2017.09.016) abstract

First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy, M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS CHEMISTRY AND PHYSICS, 202, 7-14 (2017). (DOI: 10.1016/j.matchemphys.2017.08.066) abstract

Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO2 around naphthalene, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF SUPERCRITICAL FLUIDS, 130, 364-372 (2017). (DOI: 10.1016/j.supflu.2017.07.012) abstract

Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling, DS Bertoldi and EN Millan and AF Guillermet, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 111, 286-293 (2017). (DOI: 10.1016/j.jpcs.2017.08.010) abstract

Dislocation core structures of tungsten with dilute solute hydrogen, YN Wang and QL Li and CL Li and GG Shu and B Xu and W Liu, JOURNAL OF NUCLEAR MATERIALS, 496, 362-366 (2017). (DOI: 10.1016/j.jnucmat.2017.09.019) abstract

Helium bubbles aggravated defects production in self-irradiated copper, FC Wu and YB Zhu and Q Wu and XZ Li and P Wang and HA Wu, JOURNAL OF NUCLEAR MATERIALS, 496, 265-273 (2017). (DOI: 10.1016/j.jnucmat.2017.09.042) abstract

Bubble evolution in Kr-irradiated UO2 during annealing, L He and XM Bai and J Pakarinen and BJ Jaques and J Gan and AT Nelson and A El-Azab and TR Allen, JOURNAL OF NUCLEAR MATERIALS, 496, 242-250 (2017). (DOI: 10.1016/j.jnucmat.2017.09.036) abstract

Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment, F Mehralian and YT Beni, JOURNAL OF MOLECULAR MODELING, 23, 330 (2017). (DOI: 10.1007/s00894-017-3505-7) abstract

Identifying deformation mechanisms in molecular dynamics simulations of laser shocked matter, TG White and A Tikku and MFA Silva and G Gregori and A Higginbotham and DE Eakins, JOURNAL OF COMPUTATIONAL PHYSICS, 350, 16-24 (2017). (DOI: 10.1016/j.jcp.2017.08.040) abstract

A molecular dynamics approach of the role of carbon nanotube diameter on thermal interfacial resistance through vibrational mismatch analysis, A Sarode and Z Ahmed and P Basarkar and A Bhargav and D Banerjee, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 122, 33-38 (2017). (DOI: 10.1016/j.ijthermalsci.2017.08.011) abstract

Molecular dynamics study of octane condensation coefficient at room temperature, EK Iskrenova and SS Patnaik, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 115, 474-481 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.07.064) abstract

Dislocation dynamics in Al0.1CoCrFeNi high-entropy alloy under tensile loading, A Sharma and G Balasubramanian, INTERMETALLICS, 91, 31-34 (2017). (DOI: 10.1016/j.intermet.2017.08.004) abstract

Martensitic transformation to monoclinic phase in bulk B2-CuZr, N Amigo and M Sepulveda-Macias and G Gutierrez, INTERMETALLICS, 91, 16-21 (2017). (DOI: 10.1016/j.intermet.2017.08.003) abstract

Anisotropy of contact networks in granular media and its influence on mobilised internal friction, A Sufian and AR Russell and AJ Whittle, GEOTECHNIQUE, 67, 1067-1080 (2017). (DOI: 10.1680/jgeot.16.P.170) abstract

ms2: A molecular simulation tool for thermodynamic properties, release 3.0, G Rutkai and A Koster and G Guevara-Carrion and T Janzen and M Schappals and CW Glass and M Bernreuther and A Wafai and S Stephan and M Kohns and S Reiser and S Deublein and M Horsch and H Hasse and J Vrabec, COMPUTER PHYSICS COMMUNICATIONS, 221, 343-351 (2017). (DOI: 10.1016/j.cpc.2017.07.025) abstract

A highly scalable particle tracking algorithm using partitioned global address space (PGAS) programming for extreme-scale turbulence simulations, D Buaria and PK Yeung, COMPUTER PHYSICS COMMUNICATIONS, 221, 246-258 (2017). (DOI: 10.1016/j.cpc.2017.08.022) abstract

DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations, A Carreras and A Togo and I Tanaka, COMPUTER PHYSICS COMMUNICATIONS, 221, 221-234 (2017). (DOI: 10.1016/j.cpc.2017.08.017) abstract

Mechanical properties and failure behavior of hexagonal boron nitride sheets with nano-cracks, N Li and N Ding and S Qu and L Liu and WM Guo and CML Wu, COMPUTATIONAL MATERIALS SCIENCE, 140, 356-366 (2017). (DOI: 10.1016/j.commatsci.2017.09.011) abstract

Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on Density Functional Theory, S Lid and S Koppen and LC Ciacchi, COMPUTATIONAL MATERIALS SCIENCE, 140, 307-314 (2017). (DOI: 10.1016/j.commatsci.2017.09.003) abstract

CO2/N-2 separation via multilayer nanoslit graphene oxide membranes: Molecular dynamics simulation study, P Wang and W Li and CC Du and X Zheng and XL Sun and YG Yan and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 140, 284-289 (2017). (DOI: 10.1016/j.commatsci.2017.09.010) abstract

Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts, DD Wen and YH Deng and J Liu and Z Tian and P Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 275-283 (2017). (DOI: 10.1016/j.commatsci.2017.07.040) abstract

Influence of structural Al and Si vacancies on the interaction of kaolinite basal surfaces with alkali cations: A molecular dynamics study, ZN Khorshidi and XL Tan and Q Liu and P Choi, COMPUTATIONAL MATERIALS SCIENCE, 140, 267-274 (2017). (DOI: 10.1016/j.commatsci.2017.09.004) abstract

Slower icosahedral cluster rejuvenation drives the brittle-to-ductile transition in nanoscale metallic glasses, JG Yu and MC Wangy and SC Lin, COMPUTATIONAL MATERIALS SCIENCE, 140, 235-243 (2017). (DOI: 10.1016/j.commatsci.2017.08.038) abstract

Comparison of different interatomic potentials for MD simulations of AlN, HG Xiang and HT Li and XH Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 113-120 (2017). (DOI: 10.1016/j.commatsci.2017.08.042) abstract

Modeling of glycidoxypropyltrimethoxy silane compositions using molecular dynamics simulations, SC Chowdhury and RM Elder and TW Sirk and ACT van Duin and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 140, 82-88 (2017). (DOI: 10.1016/j.commatsci.2017.08.033) abstract

cemff: A force field database for cementitious materials including validations, applications and opportunities, RK Mishra and AK Mohamed and D Geissbuhler and H Manzano and T Jamil and R Shahsavari and AG Kalinichev and S Galmarini and L Tao and H Heinz and R Pellenq and ACT van Duin and SC Parker and RJ Flatt and P Bowen, CEMENT AND CONCRETE RESEARCH, 102, 68-89 (2017). (DOI: 10.1016/j.cemconres.2017.09.003) abstract

Hierarchical-structure induced adjustable deformation of super carbon nanotubes with radial shrinkage up to 66%, X Shi and XQ He and LF Wang and LG Sun, CARBON, 125, 289-298 (2017). (DOI: 10.1016/j.carbon.2017.09.053) abstract

Unraveling the influence of grain boundaries on the mechanical properties of polycrystalline carbon nanotubes, AR Alian and SA Meguid and SI Kundalwal, CARBON, 125, 180-188 (2017). (DOI: 10.1016/j.carbon.2017.09.056) abstract

Giant fullerene formation through thermal treatment of fullerene soot, JW Martin and GJ McIntosh and R Arul and RN Oosterbeek and M Kraft and T Sohnel, CARBON, 125, 132-138 (2017). (DOI: 10.1016/j.carbon.2017.09.045) abstract

Atomistic simulations of nanoscale crack-vacancy interaction in graphene, MAN Dewapriya and SA Meguid, CARBON, 125, 113-131 (2017). (DOI: 10.1016/j.carbon.2017.09.015) abstract

Lateral force modulation by moire superlattice structure: Surfing on periodically undulated graphene sheets, J Liu and S Zhang and QY Li and XQ Feng and ZF Di and C Ye and YL Dong, CARBON, 125, 76-83 (2017). (DOI: 10.1016/j.carbon.2017.09.028) abstract

Solute softening and defect generation during prismatic slip in magnesium alloys, P Yi and RC Cammarata and ML Falk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085001 (2017). (DOI: 10.1088/1361-651X/aa87fc) abstract

Meeting the Contact-Mechanics Challenge, MH Muser and WB Dapp and R Bugnicourt and P Sainsot and N Lesaffre and TA Lubrecht and BNJ Persson and K Harris and A Bennett and K Schulze and S Rohde and P Ifju and WG Sawyer and T Angelini and HA Esfahani and M Kadkhodaei and S Akbarzadeh and JJ Wu and G Vorlaufer and A Vernes and S Solhjoo and AI Vakis and RL Jackson and Y Xu and J Streator and A Rostami and D Dini and S Medina and G Carbone and F Bottiglione and L Afferrante and J Monti and L Pastewka and MO Robbins and JA Greenwood, TRIBOLOGY LETTERS, 65, 118 (2017). (DOI: 10.1007/s11249-017-0900-2) abstract

Towards the generalization of membrane structure-property relationship of polyimides and copolyimides: A group contribution study, S Velioglu and SB Tantekin-Ersolmaz and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 543, 233-254 (2017). (DOI: 10.1016/j.memsci.2017.08.042) abstract

Nanoscale deformation and friction characteristics of atomically thin WSe2 and heterostructure using nanoscratch and Raman spectroscopy, P Manimunda and Y Nakanishi and YM Jaques and S Susarla and CF Woellner and S Bhowmick and SAS Asif and DS Galvao and CS Tiwary and PM Ajayan, 2D MATERIALS, 4, 045005 (2017). (DOI: 10.1088/2053-1583/aa8475) abstract

Graphene nanoribbons on gold: understanding superlubricity and edge effects, L Gigli and N Manini and A Benassi and E Tosatti and A Vanossi and R Guerra, 2D MATERIALS, 4, 045003 (2017). (DOI: 10.1088/2053-1583/aa7fdf) abstract

Hydrophobic Solvation of Gases (CO2, CH4, H-2, Noble Gases) in Clay Interlayer Nanopores, G Gadikota and B Dazas and G Rother and MC Cheshire and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26539-26550 (2017). (DOI: 10.1021/acs.jpcc.7b09768) abstract

Swelling Pressure in Systems with Na-Montmorillonite and Neutral Surfaces: A Molecular Dynamics Study, YW Hsiao and M Hedstrom, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26414-26423 (2017). (DOI: 10.1021/acs.jpcc.7b09496) abstract

Segregation-affected yielding and stability in nanotwinned silver by microalloying, X Ke and F Sansoz, PHYSICAL REVIEW MATERIALS, 1, 063604 (2017). (DOI: 10.1103/PhysRevMaterials.1.063604) abstract

Reaction Mechanism of Area-Selective Atomic Layer Deposition for Al2O3 Nanopatterns, S Seo and BC Yeo and SS Han and CM Yoon and JY Yang and J Yoon and C Yoo and HJ Kim and YB Lee and SJ Lee and JM Myoung and HBR Lee and WH Kim and IK Oh and H Kim, ACS APPLIED MATERIALS & INTERFACES, 9, 41607-41617 (2017). (DOI: 10.1021/acsami.7b13365) abstract

Microscopic Marangoni Flows Cannot Be Predicted on the Basis of Pressure Gradients, YW Liu and R Ganti and HGA Burton and XR Zhang and WC Wang and D Frenkel, PHYSICAL REVIEW LETTERS, 119, 224502 (2017). (DOI: 10.1103/PhysRevLett.119.224502) abstract

Tuning thermal conductance of CNT interface junction via stretching and atomic bonding, DM Liao and W Chen and JC Zhang and YN Yue, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 475302 (2017). (DOI: 10.1088/1361-6463/aa8ff8) abstract

Grain Boundary Contributions to Li-Ion Transport in the Solid Electrolyte Li7La3Zr2O12 (LLZO), S Yu and DJ Siegel, CHEMISTRY OF MATERIALS, 29, 9639-9647 (2017). (DOI: 10.1021/acs.chemmater.7b02805) abstract

Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study, M Nikzad and AR Azimian and M Rezaei and S Nikzad, JOURNAL OF CHEMICAL PHYSICS, 147, 204701 (2017). (DOI: 10.1063/1.4985875) abstract

Nucleation mechanism of clathrate hydrates of water-soluble guest molecules, RS DeFever and S Sarupria, JOURNAL OF CHEMICAL PHYSICS, 147, 204503 (2017). (DOI: 10.1063/1.4996132) abstract

Intrusion and extrusion of water in hydrophobic nanopores, A Tinti and A Giacomello and Y Grosu and CM Casciola, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E10266-E10273 (2017). (DOI: 10.1073/pnas.1714796114) abstract

Scaling relations for the interactions between curved graphene sheets in water, S Kumar and P Rama and AS Panwar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30217-30226 (2017). (DOI: 10.1039/c7cp05005d) abstract

Effects of various conditions in cold-welding of copper nanowires: A molecular dynamics study, HJ Zhou and WP Wu and RN Wu and GM Hu and R Xia, JOURNAL OF APPLIED PHYSICS, 122, 204303 (2017). (DOI: 10.1063/1.5004050) abstract

Molecular rigidity and enthalpy-entropy compensation in DNA melting, F Vargas-Lara and FW Starr and JF Douglas, SOFT MATTER, 13, 8309-8330 (2017). (DOI: 10.1039/c7sm01220a) abstract

Effects of oxidation on the plasmonic properties of aluminum nanoclusters, OA Douglas-Gallardo and GJ Soldano and MM Mariscal and CG Sanchez, NANOSCALE, 9, 17471-17480 (2017). (DOI: 10.1039/c7nr04904h) abstract

Dirac electrons in Moire superlattice: From two to three dimensions, C Hu and V Michaud-Rioux and XH Kong and H Guo, PHYSICAL REVIEW MATERIALS, 1, 061003 (2017). (DOI: 10.1103/PhysRevMaterials.1.061003) abstract

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes, HV Guzman and C Junghans and K Kremer and T Stuehn, PHYSICAL REVIEW E, 96, 053311 (2017). (DOI: 10.1103/PhysRevE.96.053311) abstract

Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys, D Chakraborty and DS Aidhy, JOURNAL OF ALLOYS AND COMPOUNDS, 725, 449-460 (2017). (DOI: 10.1016/j.jallcom.2017.07.140) abstract

A high-throughput computing procedure for predicting vapor-liquid equilibria of binary mixtures - Using carbon dioxide and n-alkanes as examples, FL Cao and Z Gong and YZ Wu and H Sun, FLUID PHASE EQUILIBRIA, 452, 58-68 (2017). (DOI: 10.1016/j.fluid.2017.08.021) abstract

Mechanical properties of prestrained single-layer black phosphorus: effect of thermal environment, LL Li and J Yang, NANOTECHNOLOGY, 28, 475701 (2017). (DOI: 10.1088/1361-6528/aa8588) abstract

Interlayer Coupling Behaviors of Boron Doped Multilayer Graphene, GR Wang and XL Li and YL Wang and ZY Zheng and ZH Dai and XY Qi and LQ Liu and ZH Cheng and ZP Xu and PH Tan and Z Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26034-26043 (2017). (DOI: 10.1021/acs.jpcc.7b05771) abstract

Computational Insight into Calcium-Sulfate Ion Pair Formation, EH Byrne and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 25956-25966 (2017). (DOI: 10.1021/acs.jpcc.7b09820) abstract

Suppressing Nanoscale Wear by Graphene/Graphene Interfacial Contact Architecture: A Molecular Dynamics Study, Q Xu and X Li and J Zhang and YZ Hu and H Wang and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 9, 40959-40968 (2017). (DOI: 10.1021/acsami.7b11133) abstract

Complex Phase Behavior and Network Characteristics of Midblock-Solvated Triblock Copolymers as Physically Cross-Linked Soft Materials, S Woloszczuk and MO Tuhin and SR Gade and MA Pasquinelli and M Banaszak and RJ Spontak, ACS APPLIED MATERIALS & INTERFACES, 9, 39940-39944 (2017). (DOI: 10.1021/acsami.7b14298) abstract

Comparing the Aggregation Free Energy Landscapes of Amyloid Beta(1-42) and Amyloid Beta(1-40), WH Zheng and MY Tsai and PG Wolynes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 16666-16676 (2017). (DOI: 10.1021/jacs.7b08089) abstract

Evolution of the pore size distribution in sheared binary glasses, NV Priezjev and MA Makeev, PHYSICAL REVIEW E, 96, 053004 (2017). (DOI: 10.1103/PhysRevE.96.053004) abstract

Advanced capabilities for materials modelling with QUANTUM ESPRESSO, P Giannozzi and O Andreussi and T Brumme and O Bunau and MB Nardelli and M Calandra and R Car and C Cavazzoni and D Ceresoli and M Cococcioni and N Colonna and I Carnimeo and A Dal Corso and S de Gironcoli and P Delugas and RA DiStasio and A Ferretti and A Floris and G Fratesi and G Fugallo and R Gebauer and U Gerstmann and F Giustino and T Gorni and J Jia and M Kawamura and HY Ko and A Kokalj and E Kucukbenli and M Lazzeri and M Marsili and N Marzari and F Mauri and NL Nguyen and HV Nguyen and A Otero-de-la-Roza and L Paulatto and S Ponce and D Rocca and R Sabatini and B Santra and M Schlipf and AP Seitsonen and A Smogunov and I Timrov and T Thonhauser and P Umari and N Vast and X Wu and S Baroni, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 465901 (2017). (DOI: 10.1088/1361-648X/aa8f79) abstract

Size-dependent nanoparticle dynamics in semiflexible ring polymer nanocomposites, XL Zhou and YW Jiang and JM Chen and LL He and LX Zhang, POLYMER, 131, 243-251 (2017). (DOI: 10.1016/j.polymer.2017.10.038) abstract

On the formation of potential polymer-nanotube blends by liquid-solid phase separation, H Li and ML Minus, POLYMER, 131, 179-192 (2017). (DOI: 10.1016/j.polymer.2017.10.034) abstract

Simulations of water nano-confined between corrugated planes, J Zubeltzu and E Artacho, JOURNAL OF CHEMICAL PHYSICS, 147, 194509 (2017). (DOI: 10.1063/1.5011468) abstract

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations, LA Zepeda-Ruiz and B Sadigh and AA Chernov and T Haxhimali and A Samanta and T Oppelstrup and S Hamel and LX Benedict and JL Belof, JOURNAL OF CHEMICAL PHYSICS, 147, 194704 (2017). (DOI: 10.1063/1.4997595) abstract

Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane, AJ Pak and JMA Grime and P Sengupta and AK Chen and AEP Durumeric and A Srivastava and M Yeager and JAG Briggs and J Lippincott-Schwartz and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E10056-E10065 (2017). (DOI: 10.1073/pnas.1706600114) abstract

Influence of supporting amorphous carbon film thickness on measured strain variation within a nanoparticle, M Settem and P Rajak and M Islam and S Bhattacharyya, NANOSCALE, 9, 17054-17062 (2017). (DOI: 10.1039/c7nr04334a) abstract

Atomistic simulations of contact area and conductance at nanoscale interfaces, XL Hu and A Martini, NANOSCALE, 9, 16852-16857 (2017). (DOI: 10.1039/c7nr05326f) abstract

String-like collective motion and diffusion in the interfacial region of ice, XY Wang and XH Tong and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 147, 194508 (2017). (DOI: 10.1063/1.5004177) abstract

Long-range dipolar order and dispersion forces in polar liquids, QA Besford and AJ Christofferson and MY Liu and I Yarovsky, JOURNAL OF CHEMICAL PHYSICS, 147, 194503 (2017). (DOI: 10.1063/1.5005581) abstract

Isostaticity and the solidification of semiflexible polymer melts, CO Plaza-Rivera and HT Nguyen and RS Hoy, SOFT MATTER, 13, 7948-7952 (2017). (DOI: 10.1039/c7sm01442b) abstract

Influence of molecular weight on ion-transport properties of polymeric ionic liquids, JR Keith and S Mogurampelly and F Aldukhi and BK Wheatle and V Ganesan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29134-29145 (2017). (DOI: 10.1039/c7cp05489k) abstract

Accurate thermal conductivities from optimally short molecular dynamics simulations, L Ercole and A Marcolongo and S Baroni, SCIENTIFIC REPORTS, 7, 15835 (2017). (DOI: 10.1038/s41598-017-15843-2) abstract

Correlation between Local Structure Order and Spatial Heterogeneity in a Metallic Glass, F Zhu and A Hirata and P Liu and SX Song and Y Tian and JH Han and T Fujita and MW Chen, PHYSICAL REVIEW LETTERS, 119, 215501 (2017). (DOI: 10.1103/PhysRevLett.119.215501) abstract

What Controls Thermo-osmosis? Molecular Simulations Show the Critical Role of Interfacial Hydrodynamics, L Fu and S Merabia and L Joly, PHYSICAL REVIEW LETTERS, 119, 214501 (2017). (DOI: 10.1103/PhysRevLett.119.214501) abstract

Orbitals for classical arbitrary anisotropic colloidal potentials, M Girard and TD Nguyen and MO de la Cruz, PHYSICAL REVIEW E, 96, 053309 (2017). (DOI: 10.1103/PhysRevE.96.053309) abstract

Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN, JH Los and JMH Kroes and K Albe and RM Gordillo and MI Katsnelson and A Fasolino, PHYSICAL REVIEW B, 96, 184108 (2017). (DOI: 10.1103/PhysRevB.96.184108) abstract

First-principles simulations of heat transport, M Puligheddu and F Gygi and G Galli, PHYSICAL REVIEW MATERIALS, 1, 060802 (2017). (DOI: 10.1103/PhysRevMaterials.1.060802) abstract

Ultrafast Generation of Unconventional 001 Loops in Si, LA Marques and M Aboy and I Santos and P Lopez and F Cristiano and A La Magna and K Huet and T Tabata and L Pelaz, PHYSICAL REVIEW LETTERS, 119, 205503 (2017). (DOI: 10.1103/PhysRevLett.119.205503) abstract

Collision-Induced Melting in Collisions of Water Ice Nanograins: Strong Deformations and Prevention of Bouncing, ML Nietiadi and P Umstatter and IA Alhafez and Y Rosandi and EM Bringa and HM Urbassek, GEOPHYSICAL RESEARCH LETTERS, 44, 10822-10828 (2017). (DOI: 10.1002/2017GL075395) abstract

Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics, V Botan and VD Ustach and K Leonhard and R Faller, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10394-10406 (2017). (DOI: 10.1021/acs.jpcb.7b07818) abstract

Adsorption and Self-Assembly of Surfactants on Metal Water Interfaces, XY Ko and S Sharma, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10364-10370 (2017). (DOI: 10.1021/acs.jpcb.7b09297) abstract

Generation of nanoclusters by ultrafast laser ablation of Al: Molecular dynamics study, A Miloshevsky and MC Phillips and SS Harilal and P Dressman and G Miloshevsky, PHYSICAL REVIEW MATERIALS, 1, 063602 (2017). (DOI: 10.1103/PhysRevMaterials.1.063602) abstract

Anomalous thermal conductance of graphyne under lower temperature, XK Chen and J Liu and D Du and KQ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 455702 (2017). (DOI: 10.1088/1361-648X/aa8c3e) abstract

Mechanochemical Synthesis of Carbon Nanothread Single Crystals, X Li and M Baldin and T Wang and B Chen and ES Xu and B Vermilyea and VH Crespi and R Hoffmann and JJ Molaison and CA Tulk and M Guthrie and S Sinogeikin and JV Badding, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 16343-16349 (2017). (DOI: 10.1021/jacs.7b09311) abstract

On the design of graphene oxide nanosheets membranes for water desalination, S Safaei and R Tavakoli, DESALINATION, 422, 83-90 (2017). (DOI: 10.1016/j.desal.2017.08.013) abstract

Atomistic modeling of metallic thin films by modified embedded atom method, HL Hao and D Lau, APPLIED SURFACE SCIENCE, 422, 1139-1146 (2017). (DOI: 10.1016/j.apsusc.2017.05.011) abstract

Evolution of stacking fault tetrahedral and work hardening effect in copper single crystals, HT Liu and XF Zhu and YZ Sun and WK Xie, APPLIED SURFACE SCIENCE, 422, 413-419 (2017). (DOI: 10.1016/j.apsusc.2017.06.059) abstract

Size-dependent deformation mechanism transition in titanium nanowires under high strain rate tension, L Chang and CY Zhou and XM Pan and XH He, MATERIALS & DESIGN, 134, 320-330 (2017). (DOI: 10.1016/j.matdes.2017.08.058) abstract

Thermal recovery mechanisms of UO2 lattices by defect annihilation, SD Gunay, JOURNAL OF ALLOYS AND COMPOUNDS, 724, 841-850 (2017). (DOI: 10.1016/j.jallcom.2017.07.100) abstract

Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies, AP Sgouros and GG Vogiatzis and G Kritikos and A Boziki and A Nikolakopoulou and D Liveris and DN Theodorou, MACROMOLECULES, 50, 8827-8844 (2017). (DOI: 10.1021/acs.macromol.7b01808) abstract

Energy-Renormalization for Achieving Temperature Transferable Coarse- Graining of Polymer Dynamics, WJ Xa and J Song and C Jeong and DD Hsu and FR Phelan and JF Douglas and S Keten, MACROMOLECULES, 50, 8787-8796 (2017). (DOI: 10.1021/acs.macromol.7b01717) abstract

Adhesion of Phospholipid Bilayers to Hydroxylated Silica: Existence of Nanometer-Thick Water Interlayers, A Vishnyakov and T Li and AV Neimark, LANGMUIR, 33, 13148-13156 (2017). (DOI: 10.1021/acs.langmuir.7b03582) abstract

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 147, 184502 (2017). (DOI: 10.1063/1.4991310) abstract

Macromolecules with amphiphilic monomer units at interface of two immiscible liquids, AA Glagoleva and VV Vasilevskaya, JOURNAL OF CHEMICAL PHYSICS, 147, 184902 (2017). (DOI: 10.1063/1.5001880) abstract

Stacking Characteristics of Close Packed Materials, CH Loach and GJ Ackland, PHYSICAL REVIEW LETTERS, 119, 205701 (2017). (DOI: 10.1103/PhysRevLett.119.205701) abstract

Ion transport mechanisms in lamellar phases of salt-doped PS-PEO block copolymer electrolytes, V Sethuraman and S Mogurampelly and V Ganesan, SOFT MATTER, 13, 7793-7803 (2017). (DOI: 10.1039/c7sm01345k) abstract

Coarse-grained molecular dynamics studies of the structure and stability of peptide-based drug amphiphile filaments, M Kang and HG Cui and SM Loverde, SOFT MATTER, 13, 7721-7730 (2017). (DOI: 10.1039/c7sm00943g) abstract

Thermal and electronic transport characteristics of highly stretchable graphene kirigami, B Mortazavi and A Lherbier and ZY Fan and A Harju and T Rabczuk and JC Charlier, NANOSCALE, 9, 16329-16341 (2017). (DOI: 10.1039/c7nr05231f) abstract

Contrasting water adhesion strengths of hydrophobic surfaces engraved with hierarchical grooves: lotus leaf and rose petal effects, ZQ Zhang and MY Ha and J Jang, NANOSCALE, 9, 16200-16204 (2017). (DOI: 10.1039/c7nr05713j) abstract

Nanopore electric snapshots of an RNA tertiary folding pathway, XY Zhang and D Zhang and CH Zhao and K Tian and RC Shi and X Du and AJ Burcke and J Wang and SJ Chen and LQ Gu, NATURE COMMUNICATIONS, 8, 1458 (2017). (DOI: 10.1038/s41467-017-01588-z) abstract

Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering, TA Ho and JA Greathouse and YF Wang and LJ Criscenti, SCIENTIFIC REPORTS, 7, 15286 (2017). (DOI: 10.1038/s41598-017-15639-4) abstract

Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys, RC Ehemann and JW Wilkins, PHYSICAL REVIEW B, 96, 184105 (2017). (DOI: 10.1103/PhysRevB.96.184105) abstract

Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains, A Fredon and T Lamberts and HM Cuppen, ASTROPHYSICAL JOURNAL, 849, 125 (2017). (DOI: 10.3847/1538-4357/aa8c05) abstract

Small-size effect on wrinkle and fracture of monolayer graphene subjected to in-plane shear, JZ Zhao and XM Guo and L Lu, NANOTECHNOLOGY, 28, 455702 (2017). (DOI: 10.1088/1361-6528/aa8f6d) abstract

Tuning the onset of ferromagnetism in heterogeneous bimetallic nanoparticles by gas phase doping, M Bohra and P Grammatikopoulos and V Singh and JL Zhao and E Toulkeridou and S Steinhauer and J Kioseoglou and JF Bobo and K Nordlund and F Djurabekova and M Sowwan, PHYSICAL REVIEW MATERIALS, 1, 066001 (2017). (DOI: 10.1103/PhysRevMaterials.1.066001) abstract

Effect of Nanoscale Roughness on Adhesion between Glassy Silica and Polyimides: A Molecular Dynamics Study, SH Lee and RJ Stewart and H Park and S Goyal and V Botu and H Kim and K Min and E Cho and AR Rammohan and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24648-24656 (2017). (DOI: 10.1021/acs.jpcc.7b08361) abstract

Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses, D Sopu and A Stukowski and M Stoica and S Scudino, PHYSICAL REVIEW LETTERS, 119, 195503 (2017). (DOI: 10.1103/PhysRevLett.119.195503) abstract

Polymorphic regenerated silk fibers assembled through bioinspired spinning, S Ling and Z Qin and C Li and W Huang and DL Kaplan and MJ Buehler, NATURE COMMUNICATIONS, 8, 1387 (2017). (DOI: 10.1038/s41467-017-00613-5) abstract

Role of stacking disorder in ice nucleation, L Lupi and A Hudait and B Peters and M Grunwald and RG Mullen and AH Nguyen and V Molinero, NATURE, 551, 218-+ (2017). (DOI: 10.1038/nature24279) abstract

Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors, AK Sagotra and C Cazorla, ACS APPLIED MATERIALS & INTERFACES, 9, 38773-38783 (2017). (DOI: 10.1021/acsami.7b11687) abstract

Hydration Phase Diagram of Clay Particles from Molecular Simulations, T Honorio and L Brochard and M Vandamme, LANGMUIR, 33, 12766-12776 (2017). (DOI: 10.1021/acs.langmuir.7b03198) abstract

Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene, T Rakib and S Saha and M Motalab and S Mojumder and MM Islam, SCIENTIFIC REPORTS, 7, 14629 (2017). (DOI: 10.1038/s41598-017-15146-6) abstract

Epigenetic Transitions and Knotted Solitons in Stretched Chromatin, D Michieletto and E Orlandini and D Marenduzzo, SCIENTIFIC REPORTS, 7, 14642 (2017). (DOI: 10.1038/s41598-017-13916-w) abstract

Metal nanoplates: Smaller is weaker due to failure by elastic instability, DT Ho and SY Kwon and HS Park and SY Kim, PHYSICAL REVIEW B, 96, 184103 (2017). (DOI: 10.1103/PhysRevB.96.184103) abstract

A study on the plasticity of soda-lime silica glass via molecular dynamics simulations, S Urata and Y Sato, JOURNAL OF CHEMICAL PHYSICS, 147, 174501 (2017). (DOI: 10.1063/1.4997293) abstract

An investigation of the hot spot formation mechanism for energetic material, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 122, 175105 (2017). (DOI: 10.1063/1.4996385) abstract

Glassiness and Heterogeneous Dynamics in Dense Solutions of Ring Polymers, D Michieletto and N Nahali and A Rosa, PHYSICAL REVIEW LETTERS, 119, 197801 (2017). (DOI: 10.1103/PhysRevLett.119.197801) abstract

The mechanism of cesium ions immobilization in the nanometer channel of calcium silicate hydrate: a molecular dynamics study, JY Jiang and P Wang and DS Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27974-27986 (2017). (DOI: 10.1039/c7cp05437h) abstract

Atomic behaviors of crack propagation in bcc iron under dynamic loading rate with rectangular fluctuation, ZF Zhao and FL Chu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 707, 81-91 (2017). (DOI: 10.1016/j.msea.2017.08.087) abstract

Moire impurities in twisted bilayer black phosphorus: Effects on the carrier mobility, P Kang and WT Zhang and V Michaud-Rioux and XH Kong and C Hu and GH Yu and H Guo, PHYSICAL REVIEW B, 96, 195406 (2017). (DOI: 10.1103/PhysRevB.96.195406) abstract

Gap discrete breathers in strained boron nitride, E Barani and EA Korznikova and AP Chetverikov and K Zhou and SV Dmitriev, PHYSICS LETTERS A, 381, 3553-3557 (2017). (DOI: 10.1016/j.physleta.2017.08.057) abstract

Many facets of intermittent dynamics in colloidal and molecular glasses, R Pastore and G Pesce and A Sasso and MP Ciamarra, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 532, 87-96 (2017). (DOI: 10.1016/j.colsurfa.2017.06.019) abstract

Damping characteristic of Ni-coated carbon nanotube/copper composite, K Duan and L Li and YJ Hu and XL Wang, MATERIALS & DESIGN, 133, 455-463 (2017). (DOI: 10.1016/j.matdes.2017.08.019) abstract

Analysis of the 3D microstructure of tape-cast open-porous materials via a combination of experiments and modeling, S Haj Ibrahim and M Neumann and F Klingner and V Schmidt and T Wejrzanowski, MATERIALS & DESIGN, 133, 216-223 (2017). (DOI: 10.1016/j.matdes.2017.07.058) abstract

Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium, A Takahashi and A Seko and I Tanaka, PHYSICAL REVIEW MATERIALS, 1, 063801 (2017). (DOI: 10.1103/PhysRevMaterials.1.063801) abstract

Rotational Diffusion of Soft Vesicles Filled by Chiral Active Particles, JM Chen and YF Hua and YW Jiang and XL Zhou and LX Zhang, SCIENTIFIC REPORTS, 7, 15006 (2017). (DOI: 10.1038/s41598-017-15095-0) abstract

Crossover behavior study of a thinning liquid bridge using the dissipative particle dynamics method, CJ Mo and LZ Qin and LJ Yang, COMPUTERS & FLUIDS, 157, 232-239 (2017). (DOI: 10.1016/j.compfluid.2017.08.038) abstract

Atomic-Scale Front Propagation at the Onset of Frictional Sliding, S Bonfanti and A Taloni and C Negri and AL Sellerio and N Manini and S Zapperi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5438-5443 (2017). (DOI: 10.1021/acs.jpclett.7b02414) abstract

Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite-Water Interface, M Nalbach and P Raiteri and S Klassen and S Schafer and JD Gale and R Bechstein and A Kuhnle, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24144-24151 (2017). (DOI: 10.1021/acs.jpcc.7b09825) abstract

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite 10.4 in an Aqueous Environment, A Silvestri and A Budi and E Ataman and MHM Olsson and MP Andersson and SLS Stipp and JD Gale and P Raiteri, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24025-24035 (2017). (DOI: 10.1021/acs.jpcc.7b06700) abstract

Beyond the faster-is-slower effect, IM Sticco and FE Cornes and GA Frank and CO Dorso, PHYSICAL REVIEW E, 96, 052303 (2017). (DOI: 10.1103/PhysRevE.96.052303) abstract

Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law, JC Klockner and M Matt and P Nielaba and F Pauly and JC Cuevas, PHYSICAL REVIEW B, 96, 205405 (2017). (DOI: 10.1103/PhysRevB.96.205405) abstract

Molecular Dynamics Simulation Study of Polymer Nanocomposites with Controllable Dispersion of Spherical Nanoparticles, ZJ Zheng and GY Hou and XY Xia and J Liu and M Tsige and YP Wu and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10146-10156 (2017). (DOI: 10.1021/acs.jpcb.7b06482) abstract

Properties of Bismuth Telluride Nanomaterials: A Computer Simulation Study, H Wu and R Li, JOURNAL OF NANOELECTRONICS AND OPTOELECTRONICS, 12, 1199-1202 (2017). (DOI: 10.1166/jno.2017.2270) abstract

Microstructural properties and evolution of nanoclusters in liquid Si during a rapid cooling process, T Gao and X Hu and Y Li and Z Tian and Q Xie and Q Chen and Y Liang and X Luo and L Ren and J Luo, JETP LETTERS, 106, 667-671 (2017). (DOI: 10.1134/S0021364017220015) abstract

Three-Dimensional Organization of Self-Encapsulating Gluconobacter oxydans Bacterial Cells, VK Truong and CM Bhadra and AJ Christofferson and I Yarovsky and M Al Kobaisi and CJ Garvey and ON Ponamoreva and SV Alferov and VA Alferov and PGT Perera and DHK Nguyen and R Buividas and S Juodkazis and RJ Crawford and EP Ivanova, ACS OMEGA, 2, 8099-8107 (2017). (DOI: 10.1021/acsomega.7b01282) abstract

Transport Coefficients from Large Deviation Functions, CY Gao and DT Limmer, ENTROPY, 19, 571 (2017). (DOI: 10.3390/e19110571) abstract

Effect of Unsaturated Flow Modes on Partitioning Dynamics of Gravity- Driven Flow at a Simple Fracture Intersection: Laboratory Study and Three-Dimensional Smoothed Particle Hydrodynamics Simulations, J Kordilla and T Noffz and M Dentz and T Geyer and AM Tartakovsky, WATER RESOURCES RESEARCH, 53, 9496-9518 (2017). (DOI: 10.1002/2016WR020236) abstract

Impacts of atomic scale lattice distortion on dislocation activity in high-entropy alloys, P Wang and Y Wu and JB Liu and HT Wang, EXTREME MECHANICS LETTERS, 17, 38-42 (2017). (DOI: 10.1016/j.eml.2017.09.015) abstract

Structural rearrangements governing Johari-Goldstein relaxations in metallic glasses, HB Yu and R Richert and K Samwer, SCIENCE ADVANCES, 3, e1701577 (2017). (DOI: 10.1126/sciadv.1701577) abstract

Thermal neutron scattering cross section of liquid FLiBe, Y Zhu and AI Hawari, PROGRESS IN NUCLEAR ENERGY, 101, 468-475 (2017). (DOI: 10.1016/j.pnucene.2017.03.028) abstract

NanoVelcro: Theory of Guided Folding in Atomically Thin Sheets with Regions of Complementary Doping, YX Wang and VH Crespi, NANO LETTERS, 17, 6708-6714 (2017). (DOI: 10.1021/acs.nanolett.7b02773) abstract

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery, D Gioia and M Bertazzo and M Recanatini and M Masetti and A Cavalli, MOLECULES, 22, 2029 (2017). (DOI: 10.3390/molecules22112029) abstract

Surface Composition and Crystallinity of Coalescing Silver-Gold Nanoparticles, E Goudeli and SE Pratsinis, ACS NANO, 11, 11653-11660 (2017). (DOI: 10.1021/acsnano.7b06727) abstract

Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High- Capacity Electrode for Li-Ion Batteries, D Vrankovic and M Graczyk- Zajac and C Kalcher and J Rohrer and M Becker and C Stabler and G Trykowski and K Albe and R Riedel, ACS NANO, 11, 11409-11416 (2017). (DOI: 10.1021/acsnano.7b06031) abstract

Driving Chemical Reactions in Plasmonic Nanogaps with Electrohydrodynamic Flow, WJ Thrift and CQ Nguyen and M Darvishzadeh- Varcheie and S Zare and N Sharac and RN Sanderson and TJ Dupper and AI Hochbaum and F Capolino and MJA Qomi and R Ragan, ACS NANO, 11, 11317-11329 (2017). (DOI: 10.1021/acsnano.7b05815) abstract

Non-Continuum Intercalated Water Diffusion Explains Fast Permeation through Graphene Oxide Membranes, SP Jiao and ZP Xu, ACS NANO, 11, 11152-11161 (2017). (DOI: 10.1021/acsnano.7b05419) abstract

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water, ES Muckley and M Naguib and HW Wang and L Vlcek and NC Osti and RL Sacci and XH Sang and RR Unocic and Y Xie and M Tyagi and E Mamontov and KL Page and PRC Kent and J Nanda and IN Ivanov, ACS NANO, 11, 11118-11126 (2017). (DOI: 10.1021/acsnano.7b05264) abstract

Analyzing and Modelling the Corrosion Behavior of Ni/Al2O3, Ni/SiC, Ni/ZrO2 and Ni/Graphene Nanocomposite Coatings, MH Nazir and ZA Khan and A Saeed and V Bakolas and W Braun and R Bajwa and S Rafique, MATERIALS, 10, 1225 (2017). (DOI: 10.3390/ma10111225) abstract

The Structure of Liquid and Amorphous Hafnia, LC Gallington and Y Ghadar and LB Skinner and JKR Weber and SV Ushakov and A Navrotsky and A Vazquez-Mayagoitia and JC Neuefeind and M Stan and JJ Low and CJ Benmore, MATERIALS, 10, 1290 (2017). (DOI: 10.3390/ma10111290) abstract

Molecular dynamics simulation of a nanoscale feedback-free fluidic oscillator, YX Zhang and QF Fu and CJ Mo and LJ Yang, AIP ADVANCES, 7, 115311 (2017). (DOI: 10.1063/1.5006894) abstract

Design of two-dimensional particle assemblies using isotropic pair interactions with an attractive well, WD Pineros and RB Jadrich and TM Truskett, AIP ADVANCES, 7, 115307 (2017). (DOI: 10.1063/1.5005954) abstract

Effect of nanoparticles on vapour-liquid surface tension of water: A molecular dynamics study, N Sinha and JK Singh, JOURNAL OF MOLECULAR LIQUIDS, 246, 244-250 (2017). (DOI: 10.1016/j.molliq.2017.09.059) abstract

Polymers at Liquid/Vapor Interface, BL Peters and DQ Pike and M Rubinstein and GS Grest, ACS MACRO LETTERS, 6, 1191-1195 (2017). (DOI: 10.1021/acsmacrolett.7b00466) abstract

Effect of ripples on the finite temperature elastic properties of hexagonal boron nitride using strain-fluctuation method, S Thomas and KM Ajith and MC Valsakumar, SUPERLATTICES AND MICROSTRUCTURES, 111, 360-372 (2017). (DOI: 10.1016/j.spmi.2017.06.051) abstract

The influence of the radius of curvature on water desalination across the nanoporous penta-graphene, S Ebrahimi, MEMBRANE WATER TREATMENT, 8, 553-562 (2017). (DOI: 10.12989/mwt.2017.8.6.553) abstract

Properties of polycrystals and nanotwinned structures in silicon during rapid cooling process, TH Gao and KW Li and Z Tian and Q Xie and XC Hu and YD Li and XY Luo and L Ren, MATERIALS RESEARCH EXPRESS, 4, 115902 (2017). (DOI: 10.1088/2053-1591/aa96d9) abstract

Predicting mechanical properties of polyvinylidene fluoride/carbon nanotube composites by molecular simulation, HL Chen and CH Su and SP Ju and HY Chen and JS Lin and JY Hsieh and PY Yang and CY Lin, MATERIALS RESEARCH EXPRESS, 4, 115025 (2017). (DOI: 10.1088/2053-1591/aa985e) abstract

Material Characterization of Single Crystalline Cu Subjected to High Strain Rates and High Temperatures for Multiscale Simulation, Y Seong and Y Kim and ID Jung and S Kim and SJ Kim and SG Kim and HJ Kim and SJ Park, KOREAN JOURNAL OF METALS AND MATERIALS, 55, 760-767 (2017). (DOI: 10.3365/KJMM.2017.55.11.760) abstract

Consistent Integration of Experimental and Ab Initio Data into Effective Physical Models, L Vlcek and RK Vasudevan and S Jesse and SV Kalinin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 5179-5194 (2017). (DOI: 10.1021/acs.jctc.7b00114) abstract

Chemical Alteration of Wettability of Sandstones with Polysorbate 80. Experimental and Molecular Dynamics Study, I Moncayo-Riascos and FB Cortes and BA Hoyos, ENERGY & FUELS, 31, 11918-11924 (2017). (DOI: 10.1021/acs.energyfuels.7b02263) abstract

From Single Asphaltenes and Resins to Nanoaggregates: A Computational Study, FCDA Lima and RDS Alvim and CR Miranda, ENERGY & FUELS, 31, 11743-11754 (2017). (DOI: 10.1021/acs.energyfuels.7b02002) abstract

Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways, G Pawar and P Meakin and H Huang, ENERGY & FUELS, 31, 11601-11614 (2017). (DOI: 10.1021/acs.energyfuels.7b01555) abstract

Sub-20 nm Stable Micelles Based on a Mixture of Coiled-Coils: A Platform for Controlled Ligand Presentation, J Ang and D Ma and BT Jung and S Keten and T Xu, BIOMACROMOLECULES, 18, 3572-3580 (2017). (DOI: 10.1021/acs.biomac.7b00917) abstract

Influence of Asymmetric Cyclic Loading on Structural Evolution and Deformation Behavior of Cu-5 at.% Zr Alloy: An Atomistic Simulation- Based Study, M Meraj and K Dutta and R Bhardwaj and N Yedla and V Karthik and S Pal, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5197-5205 (2017). (DOI: 10.1007/s11665-017-3003-1) abstract

Dependence of Strain Rate Sensitivity on the Slip System: A Molecular Dynamics Simulation, A Movahedi-Rad and R Alizadeh, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5173-5179 (2017). (DOI: 10.1007/s11665-017-2977-z) abstract

A review on simulation of methane production from gas hydrate reservoirs: Molecular dynamics prospective, J Kondori and S Zendehboudi and ME Hossain, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 159, 754-772 (2017). (DOI: 10.1016/j.petrol.2017.09.073) abstract

Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations, F Taubert and S Schwalbe and J Seidel and R Huttl and T Gruber and R Janot and M Bobnar and R Gumeniuk and F Mertens and J Kortus, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 108, 942-958 (2017). (DOI: 10.3139/146.111550) abstract

Electromagnetic Scattering From Individual Crumpled Graphene Flakes: A Characteristic Modes Approach, KC Durbhakula and AM Hassan and F Vargas-Lara and D Chatterjee and M Gaffar and JF Douglas and EJ Garboczi, IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION, 65, 6035-6047 (2017). (DOI: 10.1109/TAP.2017.2752218) abstract

Record Low Thermal Conductivity of Polycrystalline MoS2 Films: Tuning the Thermal Conductivity by Grain Orientation, M Sledzinska and R Cuey and B Mortazavi and B Graczykowsld and M Placidi and DS Reig and D Navarro-Urrios and F Alzina and L Colombo and S Roche and CMS Torres, ACS APPLIED MATERIALS & INTERFACES, 9, 37905-37911 (2017). (DOI: 10.1021/acsami.7b08811) abstract

The stress-velocity relationship of twinning partial dislocations and the phonon-based physical interpretation, YJ Wei and SY Peng, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 114611 (2017). (DOI: 10.1007/s11433-017-9076-8) abstract

Protein structure prediction: making AWSEM AWSEM-ER by adding evolutionary restraints, BJ Sirovetz and NP Schafer and PG Wolynes, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 85, 2127-2142 (2017). (DOI: 10.1002/prot.25367) abstract

Optimisation of blade type spreaders for powder bed preparation in Additive Manufacturing using DEM simulations, S Haeri, POWDER TECHNOLOGY, 321, 94-104 (2017). (DOI: 10.1016/j.powtec.2017.08.011) abstract

Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization, YY Zhang and QX Pei and ZD Sha and YW Zhang and HJ Gao, NANO RESEARCH, 10, 3865-3874 (2017). (DOI: 10.1007/s12274-017-1600-9) abstract

Mechanical properties of a collagen fibril under simulated degradation, DC Malaspina and I Szleifer and Y Dhaher, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 75, 549-557 (2017). (DOI: 10.1016/j.jmbbm.2017.08.020) abstract

Atomistic simulations and experimental measurements of helium nano- bubbles in nickel, E Torres and C Judge and H Rajakumar and A Korinek and J Pencer and G Bickel, JOURNAL OF NUCLEAR MATERIALS, 495, 475-483 (2017). (DOI: 10.1016/j.jnucmat.2017.08.044) abstract

Evaluation of the threshold displacement energy in tungsten by molecular dynamics calculations, MJ Banisalman and S Park and T Oda, JOURNAL OF NUCLEAR MATERIALS, 495, 277-284 (2017). (DOI: 10.1016/j.jnucmat.2017.08.019) abstract

A modified Embedded-Atom Method interatomic potential for uranium- silicide, B Beeler and M Baskes and D Andersson and MWD Cooper and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 495, 267-276 (2017). (DOI: 10.1016/j.jnucmat.2017.08.025) abstract

Atomistic simulation of defect formation and structure transitions in U-Mo alloys in swift heavy ion irradiation, LN Kolotova and SV Starikov, JOURNAL OF NUCLEAR MATERIALS, 495, 111-117 (2017). (DOI: 10.1016/j.jnucmat.2017.07.044) abstract

Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal, M Meraj and S Pal, JOURNAL OF MOLECULAR MODELING, 23, 309 (2017). (DOI: 10.1007/s00894-017-3481-y) abstract

Meta-Atom Molecular Dynamics for Studying Material Property Dependent Deformation Mechanisms of Alloys, P Wang and HT Wang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 111002 (2017). (DOI: 10.1115/1.4037683) abstract

Hydrogen Evolution Reaction on Nanostructures Electrodes-a Scenario on Stepped Silver Surfaces, MF Juarez and M Avila and A Ruderman and E Santos and EPM Leiva and OA Oviedo, ELECTROCATALYSIS, 8, 587-593 (2017). (DOI: 10.1007/s12678-017-0371-0) abstract

Oxygen Reduction in Alkaline Media-a Discussion, A Ignaczak and R Nazmutdinov and A Goduljan and LMD Pinto and F Juarez and P Quaino and G Belletti and E Santos and W Schmickler, ELECTROCATALYSIS, 8, 554-564 (2017). (DOI: 10.1007/s12678-017-0365-y) abstract

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers, P Neumann and X Bian, COMPUTER PHYSICS COMMUNICATIONS, 220, 390-402 (2017). (DOI: 10.1016/j.cpc.2017.06.026) abstract

Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamics, T Akiner and J Mason and H Erturk, CHEMICAL PHYSICS LETTERS, 687, 270-275 (2017). (DOI: 10.1016/j.cplett.2017.09.012) abstract

The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes, S Dabaghmanesh and M Neek-Amal and B Partoens and EC Neyts, CHEMICAL PHYSICS LETTERS, 687, 188-193 (2017). (DOI: 10.1016/j.cplett.2017.09.005) abstract

Dewetting kinetics of metallic liquid films: Competition between unbalanced Young's force and dissolutive reaction, G Lu and L Lin and S Hui and SL Wang and XD Wang and DJ Lee, CHEMICAL PHYSICS LETTERS, 687, 91-95 (2017). (DOI: 10.1016/j.cplett.2017.09.009) abstract

Enhancement of thermal transport properties of asymmetric Graphene/hBN nanoribbon heterojunctions by substrate engineering, LM Sandonas and G Cuba-Supanta and R Gutierrez and A Dianat and CV Landauro and G Cuniberti, CARBON, 124, 642-650 (2017). (DOI: 10.1016/j.carbon.2017.09.025) abstract

Morphology- and dehydrogenation-controlled mechanical properties in diamond nanothreads, C Feng and J Xu and ZS Zhang and JY Wu, CARBON, 124, 9-22 (2017). (DOI: 10.1016/j.carbon.2017.08.015) abstract

Shock-induced spall in single and nanocrystalline SiC, WH Li and XH Yao and PS Branicio and XQ Zhang and NB Zhang, ACTA MATERIALIA, 140, 274-289 (2017). (DOI: 10.1016/j.actamat.2017.08.036) abstract

Atomistic simulations of Ni segregation to irradiation induced dislocation loops in Zr-Ni alloys, C Dai and P Saidi and ZW Yao and MR Daymond, ACTA MATERIALIA, 140, 56-66 (2017). (DOI: 10.1016/j.actamat.2017.08.016) abstract

Embedded-atom method potential for modeling hydrogen and hydrogen- defect interaction in tungsten, LF Wang and XL Shu and GH Lu and F Gao, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 435401 (2017). (DOI: 10.1088/1361-648X/aa86bd) abstract

First principles study on HenV clusters in alpha-Fe bulk and grain boundaries, Y Bai and JY Shi and L Peng and XB Wu and LL Li, COMPUTATIONAL MATERIALS SCIENCE, 139, 419-429 (2017). (DOI: 10.1016/j.commatsci.2017.07.035) abstract

Design of fracture-resistant silicon structure with molecular dynamics simulation, S Das and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 139, 379-386 (2017). (DOI: 10.1016/j.commatsci.2017.08.027) abstract

Thermal rectification in partially hydrogenated graphene with grain boundary, a non-equilibrium molecular dynamics study, M Shavikloo and S Kimiagar, COMPUTATIONAL MATERIALS SCIENCE, 139, 330-334 (2017). (DOI: 10.1016/j.commatsci.2017.08.024) abstract

Efficiency and fidelity of molecular simulations relevant to dislocation evolutions, F Shuang and P Xiao and FJ Ke and YL Bai, COMPUTATIONAL MATERIALS SCIENCE, 139, 266-272 (2017). (DOI: 10.1016/j.commatsci.2017.07.044) abstract

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows, K Mathew and JH Montoya and A Faghaninia and S Dwarakanath and M Aykol and HM Tang and IH Chu and T Smidt and B Bocklund and M Horton and J Dagdelen and B Wood and ZK Liu and J Neaton and SP Ong and K Persson and A Jain, COMPUTATIONAL MATERIALS SCIENCE, 139, 140-152 (2017). (DOI: 10.1016/j.commatsci.2017.07.030) abstract

Molecular simulation of reverse osmosis for heavy metal ions using functionalized nanoporous graphenes, YP Li and ZJ Xu and SY Liu and JW Zhang and XN Yang, COMPUTATIONAL MATERIALS SCIENCE, 139, 65-74 (2017). (DOI: 10.1016/j.commatsci.2017.07.032) abstract

Molecular dynamics study of interfacial stress transfer in graphene- oxide cementitious composites, D Fan and L Lue and ST Yang, COMPUTATIONAL MATERIALS SCIENCE, 139, 56-64 (2017). (DOI: 10.1016/j.commatsci.2017.07.034) abstract

A comparative study of the mechanical properties of multilayer MoS2 and graphene/MoS2 heterostructure: effects of temperature, number of layers and stacking order, N Ghobadi, CURRENT APPLIED PHYSICS, 17, 1483-1493 (2017). (DOI: 10.1016/j.cap.2017.08.018) abstract

Studies of the mechanical and extreme hydrothermal properties of periodic mesoporous silica and aluminosilica materials, DG Kizzire and S Dey and RA Mayanovic and R Sakidja and K Landskron and M Mandal and ZW Wang and M Benamara, MICROPOROUS AND MESOPOROUS MATERIALS, 252, 69-78 (2017). (DOI: 10.1016/j.micromeso.2017.06.016) abstract

Evolution of irradiation-induced strain in an equiatomic NiFe alloy, MW Ullah and YW Zhang and N Sellami and A Debelle and HB Bei and WJ Weber, SCRIPTA MATERIALIA, 140, 35-39 (2017). (DOI: 10.1016/j.scriptamat.2017.06.042) abstract

Effect of body defect on mechanical behaviors of Cu nanowire under tension: a molecular dynamics investigation, C Qiao and YY Guo and ZY Wang and YX Zheng and RJ Zhang and LY Chen and YL Chen and WS Su and Y Jia and SY Wang, JOURNAL OF MATERIALS SCIENCE, 52, 13237-13246 (2017). (DOI: 10.1007/s10853-017-1408-8) abstract

Silica-silane coupling agent interphase properties using molecular dynamics simulations, SC Chowdhury and JW Gillespie, JOURNAL OF MATERIALS SCIENCE, 52, 12981-12998 (2017). (DOI: 10.1007/s10853-017-1412-z) abstract

Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications, JR Vella and M Chen and S Furstenberg and FH Stillinger and EA Carter and PG Debenedetti and AZ Panagiotopoulos, NUCLEAR FUSION, 57, 116036 (2017). (DOI: 10.1088/1741-4326/aa7e0d) abstract

Surface roughness of gold substrates at the nanoscale: An atomistic simulation study, S Solhjoo and AI Vakis, TRIBOLOGY INTERNATIONAL, 115, 165-178 (2017). (DOI: 10.1016/j.triboint.2017.05.024) abstract

Towards understanding the effects of van der Waals strengths on the electric double-layer structures and capacitive behaviors, HC Yang and Z Bo and JY Yang and JH Yan and KF Cen, JOURNAL OF POWER SOURCES, 366, 218-225 (2017). (DOI: 10.1016/j.jpowsour.2017.09.036) abstract

Multiscale Modeling of the Three-Dimensional Meniscus Shape of a Wetting Liquid Film on Micro-/Nanostructured Surfaces, H Hu and M Chakraborty and TP Allred and JA Weibel and SV Garimella, LANGMUIR, 33, 12028-12037 (2017). (DOI: 10.1021/acs.langmuir.7b02837) abstract

Incidence energy effect and impact assessment during homoepitaxial growth of nickel on (001), (111) and (110) surfaces, A Hassani and A Makan and K Sbiaai and A Tabyaoui and A Hasnaoui, THIN SOLID FILMS, 640, 123-133 (2017). (DOI: 10.1016/j.tsf.2017.09.006) abstract

Dust-aggregate impact into granular matter: A systematic study of the influence of projectile velocity and size on crater formation and grain ejection, MB Planes and EN Millan and HM Urbassek and EM Bringa, ASTRONOMY & ASTROPHYSICS, 607, A19 (2017). (DOI: 10.1051/000-6361/201730954) abstract

Effect of collector molecular structure on the wettability of gold for froth flotation, I Moncayo-Riascos and BA Hoyos, APPLIED SURFACE SCIENCE, 420, 691-699 (2017). (DOI: 10.1016/j.apsusc.2017.05.197) abstract

Neural network potential for Al-Mg-Si alloys, R Kobayashi and D Giofre and T Junge and M Ceriotti and WA Curtin, PHYSICAL REVIEW MATERIALS, 1, 053604 (2017). (DOI: 10.1103/PhysRevMaterials.1.053604) abstract

Constant-pressure nested sampling with atomistic dynamics, RJN Baldock and N Bernstein and KM Salerno and LB Partay and G Csanyi, PHYSICAL REVIEW E, 96, 043311 (2017). (DOI: 10.1103/PhysRevE.96.043311) abstract

PyRETIS: A well-done, medium-sized python library for rare events, A Lervik and E Riccardi and TS van Erp, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2439-2451 (2017). (DOI: 10.1002/jcc.24900) abstract

Negative effect of nanoconfinement on water transport across nanotube membranes, KW Zhao and HY Wu and BS Han, JOURNAL OF CHEMICAL PHYSICS, 147, 164705 (2017). (DOI: 10.1063/1.5000493) abstract

Electric field controlled transport of water in graphene nano- channels, AT Celebi and M Barisik and A Beskok, JOURNAL OF CHEMICAL PHYSICS, 147, 164311 (2017). (DOI: 10.1063/1.4996210) abstract

Atomic simulations of the effect of Y and Al segregation on the boundary characteristics of a double twin in Mg, N Miyazawa and S Suzuki and M Mabuchi and Y Chino, JOURNAL OF APPLIED PHYSICS, 122, 165103 (2017). (DOI: 10.1063/1.4994934) abstract

Shock-induced compaction of nanoparticle layers into nanostructured coating, AE Mayer and AA Ebel, JOURNAL OF APPLIED PHYSICS, 122, 165901 (2017). (DOI: 10.1063/1.4996846) abstract

Dynamic encapsulation of corannulene molecules into a single-walled carbon nanotube, Y Joko and R Sasaki and K Shintani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27704-27715 (2017). (DOI: 10.1039/c7cp05542k) abstract

Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids, E Bordes and AJL Costa and J Szala- Bilnik and JM Andanson and JMSS Esperanca and MFC Gomes and JNC Lopes and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27694-27703 (2017). (DOI: 10.1039/c7cp04932c) abstract

Effects of counterion size and backbone rigidity on the dynamics of ionic polymer melts and glasses, Y Fu and V Bocharova and MZ Ma and AP Sokolov and BG Sumpter and R Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27442-27451 (2017). (DOI: 10.1039/c7cp04249c) abstract

Interaction between a water drop and holey graphene: retarded imbibition and generation of novel water-graphene wetting states, YB Wang and S Sinha and LB Hu and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27421-27434 (2017). (DOI: 10.1039/c7cp04411a) abstract

Theory of the thermodynamic influence of solution-phase additives in shape-controlled nanocrystal synthesis, X Qi and KA Fichthorn, NANOSCALE, 9, 15635-15642 (2017). (DOI: 10.1039/c7nr05765b) abstract

Giant reduction in thermal conductivity of extended type-I silicon clathrates and prominent thermal effect of 6d guest Wyckoff positions, YF Gao and XL Zhang and YG Zhou and M Hu, JOURNAL OF MATERIALS CHEMISTRY C, 5, 10578-10588 (2017). (DOI: 10.1039/c7tc03396f) abstract

Sparse fulleryne structures enhance potential hydrogen storage and mobility, C Hug and SW Cranford, JOURNAL OF MATERIALS CHEMISTRY A, 5, 21223-21233 (2017). (DOI: 10.1039/c7ta05387h) abstract

Combining configurational energies and forces for molecular force field optimization, L Vlcek and WW Sun and PRC Kent, JOURNAL OF CHEMICAL PHYSICS, 147, 161713 (2017). (DOI: 10.1063/1.4986079) abstract

Effect of interstitial and substitution alloying elements on the intrinsic stacking fault energy of nanocrystalline fcc-iron by atomistic simulation study, M Mohammadzadeh and R Mohammadzadeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 720 (2017). (DOI: 10.1007/s00339-017-1297-3) abstract

Modeling the orientational and positional behavior of polyhedral nanoparticles at fluid-fluid interfaces, U Gupta and T Hanrath and FA Escobedo, PHYSICAL REVIEW MATERIALS, 1, 055602 (2017). (DOI: 10.1103/PhysRevMaterials.1.055602) abstract

Comparison of chain-growth polymerization in solution versus on surface using reactive coarse-grained simulations, BH Deng and EF Palermo and YF Shi, POLYMER, 129, 105-116 (2017). (DOI: 10.1016/j.polymer.2017.09.048) abstract

A molecular dynamics-based analysis of the influence of strain-rate and temperature on the mechanical strength of PPTA crystallites, B Mercer and E Zywicz and P Papadopoulos, POLYMER, 129, 92-104 (2017). (DOI: 10.1016/j.polymer.2017.09.037) abstract

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization, NMA Krishnan and B Wang and Y Le Pape and G Sant and M Bauchy, PHYSICAL REVIEW MATERIALS, 1, 053405 (2017). (DOI: 10.1103/PhysRevMaterials.1.053405) abstract

Harnessing mechanical instabilities at the nanoscale to achieve ultra- low stiffness metals, ST Reeve and A Belessiotis-Richards and A Strachan, NATURE COMMUNICATIONS, 8, 1137 (2017). (DOI: 10.1038/s41467-017-01260-6) abstract

In situ X-ray diffraction measurement of shock-wave-driven twinning and lattice dynamics, CE Wehrenberg and D McGonegle and C Bolme and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and BA Remington and RE Rudd and M Sliwa and M Suggit and D Swift and F Tavella and L Zepeda-Ruiz and JS Wark, NATURE, 550, 496-+ (2017). (DOI: 10.1038/nature24061) abstract

Probing the limits of metal plasticity with molecular dynamics simulations, LA Zepeda-Ruiz and A Stukowski and T Oppelstrup and VV Bulatov, NATURE, 550, 492-+ (2017). (DOI: 10.1038/nature23472) abstract

Temperature-Dependent Structure and Dynamics of Water Intercalated in Layered Double Hydroxides with Different Hydration States, M Chen and RL Zhu and JX Zhu and HP He, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23752-23762 (2017). (DOI: 10.1021/acs.jpcc.7b08133) abstract

Unidirectional Transport of Water through an Asymmetrically Charged Rotating Carbon Nanotube, M Khodabakhshi and A Moosavi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23649-23658 (2017). (DOI: 10.1021/acs.jpcc.7b06003) abstract

Atomistic Simulation Protocol for Improved Design of Si-O-C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field, BC Yeo and H Jung and HW Lee and KS Yun and H Kim and KR Lee and SS Han, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23268-23275 (2017). (DOI: 10.1021/acs.jpcc.7b07095) abstract

Local Order Disorder Transition Driving by Structural Heterogeneity in a Benzyl Functionalized Ionic Liquid, LFO Faria and VH Paschoal and TA Lima and FF Ferreira and RS Freitas and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9902-9909 (2017). (DOI: 10.1021/acs.jpcb.7b08829) abstract

Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study, W Shi and ZG Shuai and D Wang, ADVANCED FUNCTIONAL MATERIALS, 27, 1702847 (2017). (DOI: 10.1002/adfm.201702847) abstract

Collapsed carbon nanotubes as building blocks for high-performance thermal materials, J Al-Ghalith and H Xu and T Dumitrica, PHYSICAL REVIEW MATERIALS, 1, UNSP 056001 (2017). (DOI: 10.1103/PhysRevMaterials.1.056001) abstract

Pillared graphene as an ultra-high sensitivity mass sensor, K Duan and L Li and YJ Hu and XL Wang, SCIENTIFIC REPORTS, 7, 14012 (2017). (DOI: 10.1038/s41598-017-14182-6) abstract

Interfacial Reactions in the Li/Si diffusion couples: Origin of Anisotropic Lithiation of Crystalline Si in Li-Si batteries, YS Choi and JH Park and JP Ahn and JC Lee, SCIENTIFIC REPORTS, 7, 14028 (2017). (DOI: 10.1038/s41598-017-14374-0) abstract

Sliding of coherent twin boundaries, ZJ Wang and QJ Li and Y Li and LC Huang and L Lu and M Dao and J Li and E Ma and S Suresh and ZW Shan, NATURE COMMUNICATIONS, 8, 1108 (2017). (DOI: 10.1038/s41467-017-01234-8) abstract

Solvent Effect on the Diffusion of Unentangled Linear Polymer Melts, BH Deng and LP Huang and YF Shi, LANGMUIR, 33, 11845-11850 (2017). (DOI: 10.1021/acs.langmuir.7b02901) abstract

Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations, BJ Bucior and GV Kolmakov and JM Male and J Liu and DL Chen and P Kumar and JK Johnson, LANGMUIR, 33, 11834-11844 (2017). (DOI: 10.1021/acs.langmuir.7b02841) abstract

CO2 Absorption in the Ionic Liquids Immobilized on Solid Surface by Molecular Dynamics Simulation, ZQ Tang and LH Lu and ZY Dai and WL Xie and LL Shi and XH Lu, LANGMUIR, 33, 11658-11669 (2017). (DOI: 10.1021/acs.langmuir.7b02044) abstract

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond, L Li and DS Yang and TR Fisher and Q Qao and Z Yang and N Hu and XS Chen and LL Huang, LANGMUIR, 33, 11543-11553 (2017). (DOI: 10.1021/acs.langmuir.7b01537) abstract

Effect of Adsorbed Alcohol Layers on the Behavior of Water Molecules Confined in a Graphene Nanoslit: A Molecular Dynamics Study, QW Gao and YD Zhu and Y Ruan and YM Zhang and W Zhu and XH Lu and LH Lu, LANGMUIR, 33, 11467-11474 (2017). (DOI: 10.1021/acs.langmuir.7b02038) abstract

Role of Interfaces in Elasticity and Failure of Clay-Organic Nanocomposites: Toughening upon Interface Weakening?, G Hantal and L Brochard and RJM Pellenq and FJ Ulm and B Coasne, LANGMUIR, 33, 11457-11466 (2017). (DOI: 10.1021/acs.langmuir.7b01071) abstract

Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation, AZ Summers and CR Iacovella and PT Cummings and C McCabe, LANGMUIR, 33, 11270-11280 (2017). (DOI: 10.1021/acs.langmuir.7b02479) abstract

Liquid Adsorption of Organic Compounds on Hematite alpha-Fe2O3 Using ReaxFF, CL Chia and C Avendano and FR Siperstein and S Filip, LANGMUIR, 33, 11257-11263 (2017). (DOI: 10.1021/acs.langmuir.7b02374) abstract

Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering, DL Jin and B Coasne, LANGMUIR, 33, 11217-11230 (2017). (DOI: 10.1021/acs.langmuir.7b02238) abstract

NLDFT Pore Size Distribution in Amorphous Microporous Materials, G Kupgan and TP Liyana-Arachchi and CM Colina, LANGMUIR, 33, 11138-11145 (2017). (DOI: 10.1021/acs.langmuir.7b01961) abstract

Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces, MSJ Sajib and M Sarnieegohar and T Wei and K Shing, LANGMUIR, 33, 11102-11108 (2017). (DOI: 10.1021/acs.langmuir.7b03102) abstract

Probing phonon-surface interaction by wave-packet simulation: Effect of roughness and morphology, C Shao and QY Rong and M Hu and H Bao, JOURNAL OF APPLIED PHYSICS, 122, 155104 (2017). (DOI: 10.1063/1.5008367) abstract

Transformation of topologically close-packed beta-W to body-centered cubic alpha-W: Comparison of experiments and computations, K Barmak and JX Liu and LA Harlan and PH Xiao and J Duncan and G Henkelman, JOURNAL OF CHEMICAL PHYSICS, 147, 152709 (2017). (DOI: 10.1063/1.4995261) abstract

Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?, VR Ardham and F Leroy, JOURNAL OF CHEMICAL PHYSICS, 147, 151102 (2017). (DOI: 10.1063/1.5003199) abstract

Self-assembly with colloidal clusters: facile crystal design using connectivity landscape analysis, MB Zanjani and JC Crocker and T Sinno, SOFT MATTER, 13, 7098-7105 (2017). (DOI: 10.1039/c7sm01407d) abstract

Creep-induced anisotropy in covalent adaptable network polymers, DW Hanzon and X He and H Yang and Q Shi and K Yu, SOFT MATTER, 13, 7061-7073 (2017). (DOI: 10.1039/c7sm01174a) abstract

Stratification in binary colloidal polymer films: experiment and simulations, DK Makepeace and A Fortini and A Markov and P Locatelli and C Lindsay and S Moorhouse and R Lind and RP Sear and JL Keddie, SOFT MATTER, 13, 6969-6980 (2017). (DOI: 10.1039/c7sm01267e) abstract

Deformation of water nano-droplets on graphene under the influence of constant and alternative electric fields, M Kargar and A Lohrasebi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26833-26838 (2017). (DOI: 10.1039/c7cp04433j) abstract

Understanding the structure and reactivity of NiCu nanoparticles: an atomistic model, P Quaino and G Belletti and SA Shermukhamedov and DV Glukhov and E Santos and W Schmickler and R Nazmutdinov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26812-26820 (2017). (DOI: 10.1039/c7cp04641c) abstract

Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems, M Trochet and A Sauve-Lacoursiere and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 147, 152712 (2017). (DOI: 10.1063/1.4995426) abstract

Reaction pathways in atomistic models of thin film growth, AL Lloyd and Y Zhou and M Yu and C Scott and R Smith and SD Kenny, JOURNAL OF CHEMICAL PHYSICS, 147, 152719 (2017). (DOI: 10.1063/1.4986402) abstract

Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system, R Freitas and T Frolov and M Asta, PHYSICAL REVIEW E, 96, 043308 (2017). (DOI: 10.1103/PhysRevE.96.043308) abstract

Energy landscape and diffusion kinetics of lithiated silicon: A kinetic activation-relaxation technique study, M Trochet and N Mousseau, PHYSICAL REVIEW B, 96, 134118 (2017). (DOI: 10.1103/PhysRevB.96.134118) abstract

Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure, TR Zeitler and JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22787-22796 (2017). (DOI: 10.1021/acs.jpcc.7b06688) abstract

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects, JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22773-22786 (2017). (DOI: 10.1021/acs.jpcc.7b06454) abstract

The Effects of Terminal Groups on Elastic Asymmetries in Hybrid Molecular Materials, JA Burg and RH Dauskardt, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9753-9759 (2017). (DOI: 10.1021/acs.jpcb.7b09615) abstract

Molecular Dynamics Simulation Study of Carbon Dioxide, Methane, and Their Mixture in the Presence of Brine, YF Yang and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9688-9698 (2017). (DOI: 10.1021/acs.jpcb.7b08118) abstract

Dynamics of Water Monolayers Confined by Chemically Heterogeneous Surfaces: Observation of Surface-Induced Anisotropic Diffusion, MK Jeddi and SRV Castrillon, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9666-9675 (2017). (DOI: 10.1021/acs.jpcb.7b07454) abstract

Effects of Irradiation on Albite's Chemical Durability, YH Hsiao and EC La Plante and NMA Krishnan and Y Le Pape and N Neithalath and M Bauchy and G Sant, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 7835-7845 (2017). (DOI: 10.1021/acs.jpca.7b05098) abstract

Effect of surface and internal defects on the mechanical properties of metallic glasses, S Kim and S Ryu, SCIENTIFIC REPORTS, 7, 13472 (2017). (DOI: 10.1038/s41598-017-13410-3) abstract

Unconventional two-dimensional vibrations of a decorated carbon nanotube under electric field: linking actuation to advanced sensing ability, BRH de Aquino and M Neek-Amal and MV Milosevic, SCIENTIFIC REPORTS, 7, 13481 (2017). (DOI: 10.1038/s41598-017-12647-2) abstract

Hyperconnected molecular glass network architectures with exceptional elastic properties, JA Burg and MS Oliver and TJ Frot and M Sherwood and V Lee and G Dubois and RH Dauskardt, NATURE COMMUNICATIONS, 8, 1019 (2017). (DOI: 10.1038/s41467-017-01305-w) abstract

Elastocaloric effect on the piezoelectric potential of boron nitride nanotubes, J Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 415308 (2017). (DOI: 10.1088/1361-6463/aa839e) abstract

Knot Energy, Complexity, and Mobility of Knotted Polymers, F Vargas- Lara and AM Hassan and ML Mansfield and JF Douglas, SCIENTIFIC REPORTS, 7, 13374 (2017). (DOI: 10.1038/s41598-017-12461-w) abstract

Mechanocaloric effects in superionic thin films from atomistic simulations, AK Sagotra and D Errandonea and C Cazorla, NATURE COMMUNICATIONS, 8, 963 (2017). (DOI: 10.1038/s41467-017-01081-7) abstract

Structured lonomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight, D Aryal and A Agrawal and D Perahia and GS Grest, LANGMUIR, 33, 11070-11076 (2017). (DOI: 10.1021/acs.langmuir.7b02485) abstract

Effects of Nanopore Charge Decorations on the Translocation Dynamics of DNA, I Jou and M Muthukumar, BIOPHYSICAL JOURNAL, 113, 1664-1672 (2017). (DOI: 10.1016/j.bpj.2017.08.045) abstract

Role of Condensing Particles in Polymer Confinement: A Model for Virus- Packed "Minichromosomes", S Marion and C San Martin and A Siber, BIOPHYSICAL JOURNAL, 113, 1643-1653 (2017). (DOI: 10.1016/j.bpj.2017.08.035) abstract

Thermal conductivity of electron-irradiated graphene, A Weerasinghe and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 111, 163101 (2017). (DOI: 10.1063/1.4997772) abstract

Thermal conductivity of thermoelectric material beta-Cu2Se: Implications on phonon thermal transport, S Namsani and S Auluck and JK Singh, APPLIED PHYSICS LETTERS, 111, 163903 (2017). (DOI: 10.1063/1.4999405) abstract

Effect of pinning particles on grain boundary motion from interface random walk, DK Chen and T Ghoneim and Y Kulkarni, APPLIED PHYSICS LETTERS, 111, 161606 (2017). (DOI: 10.1063/1.4986294) abstract

Modeling chemical reactions in classical molecular dynamics simulations, JR Gissinger and BD Jensen and KE Wise, POLYMER, 128, 211-217 (2017). (DOI: 10.1016/j.polymer.2017.09.038) abstract

Massive-scale molecular dynamics of ion-irradiated III-V compound semiconductors at the onset of nanopatterning, MA Lively and B Holybee and M Toriyama and JP Allain, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 282-287 (2017). (DOI: 10.1016/j.nimb.2017.04.047) abstract

The tensile effect on crack formation in single crystal silicon irradiated by intense pulsed ion beam, GY Liang and J Shen and J Zhang and HW Zhong and XJ Cui and S Yan and XF Zhang and X Yu and XY Le, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 277-281 (2017). (DOI: 10.1016/j.nimb.2017.04.048) abstract

Standardization of accelerator irradiation procedures for simulation of neutron induced damage in reactor structural materials, L Shao and J Gigax and D Chen and H Kim and FA Garner and J Wang and MB Toloczko, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 251-254 (2017). (DOI: 10.1016/j.nimb.2017.05.026) abstract

Phase evolution of highly immiscible alloys under shear deformation: Kinetic pathways, steady states, and the lever-rule, Y Ashkenazy and N Pant and J Zhou and P Bellon and RS Averback, ACTA MATERIALIA, 139, 205-214 (2017). (DOI: 10.1016/j.actamat.2017.08.014) abstract

Temperature effects on spreading of water nano-droplet on poly(methyl methacrylate): A molecular dynamics simulation study, M Foroutan and H Zahedi and F Esmaeilian, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1532-1541 (2017). (DOI: 10.1002/polb.24409) abstract

Strain rate dependence of tension and compression behavior in nano- polycrystalline vanadium nitride, T Fu and XH Peng and C Huang and SY Weng and YB Zhao and ZC Wan and N Hu, CERAMICS INTERNATIONAL, 43, 11635-11641 (2017). (DOI: 10.1016/j.ceramint.2017.05.342) abstract

Modeling and simulation of gas transport in carbon-based organic nano- capillaries, M Kazemi and A Takbiri-Borujeni, FUEL, 206, 724-737 (2017). (DOI: 10.1016/j.fuel.2017.04.033) abstract

High pressures in room evacuation processes and a first approach to the dynamics around unconscious pedestrians, FE Cornes and GA Frank and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 484, 282-298 (2017). (DOI: 10.1016/j.physa.2017.05.013) abstract

Structural evolution and atomic dynamics in Ni-Nb metallic glasses: A molecular dynamics study, TD Xu and XD Wang and H Zhang and QP Cao and DX Zhang and JZ Jiang, JOURNAL OF CHEMICAL PHYSICS, 147, 144503 (2017). (DOI: 10.1063/1.4995006) abstract

Aggregation of flexible polyelectrolytes: Phase diagram and dynamics, AM Tom and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 147, 144903 (2017). (DOI: 10.1063/1.4993684) abstract

Commonalities in frequency-dependent viscoelastic damping in glasses in the MHz to THz regime, R Ranganathan and YF Shi and P Keblinski, JOURNAL OF APPLIED PHYSICS, 122, 145103 (2017). (DOI: 10.1063/1.5006036) abstract

Effect of oligonucleic acid (ONA) backbone features on assembly of ONA- star polymer conjugates: a coarse-grained molecular simulation study, JE Condon and A Jayaraman, SOFT MATTER, 13, 6770-6783 (2017). (DOI: 10.1039/c7sm01534h) abstract

Nonexponential kinetics of ion pair dissociation in electrofreezing water, M Alaghemandi and V Koller and JR Green, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26396-26402 (2017). (DOI: 10.1039/c7cp04572g) abstract

Tunable thermal conductivity along graphene/hexagonal boron-nitride polycrystalline heterostructures, A Vahedi and MHS Lahidjani, EUROPEAN PHYSICAL JOURNAL PLUS, 132, 420 (2017). (DOI: 10.1140/epjp/i2017-11674-6) abstract

Hetero interface and twin boundary mediated strengthening in nano- twinned Cu//Ag multilayered materials, YG Zheng and Q Li and JY Zhang and HF Ye and HW Zhang and LM Shen, NANOTECHNOLOGY, 28, 415705 (2017). (DOI: 10.1088/1361-6528/aa847c) abstract

Structural hierarchy as a key to complex phase selection in Al-Sm, Z Ye and F Zhang and Y Sun and MC Nguyen and SH Zhou and L Zhou and F Meng and RT Ott and E Park and MF Besser and MJ Kramer and ZJ Ding and MI Mendelev and CZ Wang and RE Napolitano and KM Ho, PHYSICAL REVIEW MATERIALS, 1, 055601 (2017). (DOI: 10.1103/PhysRevMaterials.1.055601) abstract

How Confinement-Induced Structures Alter the Contribution of Hydrodynamic and Short-Ranged Repulsion Forces to the Viscosity of Colloidal Suspensions, M Ramaswamy and NYC Lin and BD Leahy and C Ness and AM Fiore and JW Swan and I Cohen, PHYSICAL REVIEW X, 7, 041005 (2017). (DOI: 10.1103/PhysRevX.7.041005) abstract

Interaction of Alkylamines with Cu Surfaces: A Metal-Organic Many-Body Force Field, SH Liu and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22531-22541 (2017). (DOI: 10.1021/acs.jpcc.7b07861) abstract

Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films, G Benetti and C Caddeo and C Melis and G Ferrini and C Giannetti and N Winckelmans and S Bals and MJ Van Bael and E Cavaliere and L Gavioli and F Banfi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22434-22441 (2017). (DOI: 10.1021/acs.jpcc.7b05795) abstract

Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates, AM Jystad and A Biancardi and M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22258-22267 (2017). (DOI: 10.1021/acs.jpcc.7b08113) abstract

Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces, R Fernandez-Perea and LF Gomez and C Cabrillo and M Pi and AO Mitrushchenkov and AF Vilesov and MP de Lara- Castells, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22248-22257 (2017). (DOI: 10.1021/acs.jpcc.7b08109) abstract

Solvation Structure of Surface-Supported Amine Fragments: A Molecular Dynamics Study, SJ Sheng and J Fu and BM Wong and JZ Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22156-22163 (2017). (DOI: 10.1021/acs.jpcc.7b07178) abstract

Effective Interactions and Adsorption of Heterocyclic Aromatic Hydrocarbons in Kaolinite Organic Solutions Studied by 3D-RISM-KH Molecular Theory of Solvation, S Hlushak and A Kovalenko, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22092-22104 (2017). (DOI: 10.1021/acs.jpcc.7b06414) abstract

Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites, TC Zhou and P Bai and JI Siepmann and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22015-22024 (2017). (DOI: 10.1021/acs.jpcc.7b04991) abstract

Morphology and Electronic Properties of N,N'-Ditridecylperylene-3,4,9,10-tetracarboxylic Diimide Layered Aggregates: From Structural Predictions to Charge Transport, A Lorenzoni and M Muccini and F Mercuri, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21857-21864 (2017). (DOI: 10.1021/acs.jpcc.7b05365) abstract

Self-assembly of a parallelogram black phosphorus ribbon into a nanotube, J Shi and K Cai and LN Liu and QH Qin, SCIENTIFIC REPORTS, 7, 12951 (2017). (DOI: 10.1038/s41598-017-13328-w) abstract

Influence of Ionic Strength on the Deposition of Metal-Phenolic Networks, JL Guo and JJ Richardson and QA Besford and AJ Christofferson and YL Dai and CW Ong and BL Tardy and K Liang and GH Choi and JW Cui and PJ Yoo and I Yarovsky and F Caruso, LANGMUIR, 33, 10616-10622 (2017). (DOI: 10.1021/acs.langmuir.7b02692) abstract

A Polymer Physics Investigation of the Architecture of the Murine Orthologue of the 7q11.23 Human Locus, AM Chiariello and A Esposito and C Annunziatella and S Bianco and L Fiorillo and A Prisco and M Nicodemi, FRONTIERS IN NEUROSCIENCE, 11, 559 (2017). (DOI: 10.3389/fnins.2017.00559) abstract

Hypernetted-chain-like closure of Ornstein-Zernike equation in multibody dissipative particle dynamics, CJ Mo and LZ Qin and LJ Yang, PHYSICAL REVIEW E, 96, 043303 (2017). (DOI: 10.1103/PhysRevE.96.043303) abstract

Extending pressure-matching to inhomogeneous systems via local-density potentials, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 147, 134111 (2017). (DOI: 10.1063/1.4999633) abstract

Impact of ionic aggregate structure on ionomer mechanical properties from coarse-grained molecular dynamics simulations, J Sampath and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 147, 134901 (2017). (DOI: 10.1063/1.4985904) abstract

Non-conformal coarse-grained potentials for water, T Rodriguez-Lopez and Y Khalak and M Karttunen, JOURNAL OF CHEMICAL PHYSICS, 147, 134108 (2017). (DOI: 10.1063/1.4985914) abstract

Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water, ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 147, 134103 (2017). (DOI: 10.1063/1.4997723) abstract

Crystal orientation-dependent mechanical property and structural phase transition of monolayer molybdenum disulfide, QL Xiong and T Kitamura and ZH Li, JOURNAL OF APPLIED PHYSICS, 122, 135105 (2017). (DOI: 10.1063/1.4996941) abstract

Negative Gaussian curvature induces significant suppression of thermal conduction in carbon crystals, ZW Zhang and J Chen and BW Li, NANOSCALE, 9, 14208-14214 (2017). (DOI: 10.1039/c7nr04944g) abstract

Elucidating the atomistic mechanisms underpinning plasticity in Li-Si nanostructures, X Yan and A Gouissem and PR Guduru and P Sharma, PHYSICAL REVIEW MATERIALS, 1, 055401 (2017). (DOI: 10.1103/PhysRevMaterials.1.055401) abstract

Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites, J Liu and ZX Wang and ZY Zhang and JX Shen and YL Chen and ZJ Zheng and LQ Zhang and AV Lyulin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9311-9318 (2017). (DOI: 10.1021/acs.jpcb.7b08670) abstract

Shear Modulus and Shear-Stress Fluctuations in Polymer Glasses, I Kriuchevskyi and JP Wittmer and H Meyer and J Baschnagel, PHYSICAL REVIEW LETTERS, 119, 147802 (2017). (DOI: 10.1103/PhysRevLett.119.147802) abstract

Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle, TD Swinburne and JR Kermode, PHYSICAL REVIEW B, 96, 144102 (2017). (DOI: 10.1103/PhysRevB.96.144102) abstract

Nonequilibrium dynamics of mixtures of active and passive colloidal particles, R Wittkowski and J Stenhammar and ME Cates, NEW JOURNAL OF PHYSICS, 19, 105003 (2017). (DOI: 10.1088/1367-2630/aa8195) abstract

Controllable Interface Junction, In-Plane Heterostructures Capable of Mechanically Mediating On-Demand Asymmetry of Thermal Transports, Y Gao and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 9, 34506-34517 (2017). (DOI: 10.1021/acsami.7b11508) abstract

Computational Study of Low Interlayer Friction in Tin+1Cn (n=1, 2, and 3) MXene, DF Zhang and M Ashton and A Ostadhossein and ACT van Duin and RG Hennig and SB Sinnott, ACS APPLIED MATERIALS & INTERFACES, 9, 34467-34479 (2017). (DOI: 10.1021/acsami.7b09895) abstract

Molecular Fin Effect from Heterogeneous Self-Assembled Monolayer Enhances Thermal Conductance across Hard-Soft Interfaces, XF Wei and T Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 9, 33740-33748 (2017). (DOI: 10.1021/acsami.7b07169) abstract

Model of wet chemical etching of swift heavy ions tracks, SA Gorbunov and AI Malakhov and RA Rymzhanov and AE Volkov, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 395306 (2017). (DOI: 10.1088/1361-6463/aa8153) abstract

Adhesion of single- and multi-walled carbon nanotubes to silicon substrate: atomistic simulations and continuum analysis, XB Yuan and YS Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 395303 (2017). (DOI: 10.1088/1361-6463/aa81b0) abstract

Force percolation transition of jammed granular systems, SN Pathak and V Esposito and A Coniglio and MP Ciamarra, PHYSICAL REVIEW E, 96, 042901 (2017). (DOI: 10.1103/PhysRevE.96.042901) abstract

Kerogen Swelling and Confinement: Its implication on Fluid Thermodynamic Properties in Shales, M Pathak and H Kweon and M Deo and H Huang, SCIENTIFIC REPORTS, 7, 12530 (2017). (DOI: 10.1038/s41598-017-12982-4) abstract

Hybrid Atomistic-Continuum Simulation of Nanostructure Defect-Induced Bubble Growth, YJ Mao and B Zhang and CL Chen and YW Zhang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 104503 (2017). (DOI: 10.1115/1.4036692) abstract

Effect of voids on nanoindentation response of Fe-10% Cr alloys using molecular dynamics simulation, M Abu-Shams and I Shabib, MATERIALS EXPRESS, 7, 329-340 (2017). (DOI: 10.1166/mex.2017.1384) abstract

Ultrathin thermoresponsive self-folding 3D graphene, WA Xu and Z Qin and CT Chen and HR Kwag and QL Ma and A Sarkar and MJ Buehler and DH Gracias, SCIENCE ADVANCES, 3, e1701084 (2017). (DOI: 10.1126/sciadv.1701084) abstract

An efficient size-dependent shear deformable shell model and molecular dynamics simulation for axial instability analysis of silicon nanoshells, S Sahmani and MM Aghdam and M Bahrami, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 77, 263-279 (2017). (DOI: 10.1016/j.jmgm.2017.08.015) abstract

Torsional behavior of chiral single-walled and double-walled carbon nanotubes, H Dian-Rong and Z Lei and D Ya-Fei and L Cheng-Lin, MATERIALS RESEARCH EXPRESS, 4, 105004 (2017). (DOI: 10.1088/2053-1591/aa8c93) abstract

A comparative study of mechanical properties of Ni < 001 > nanowires from atomistic calculations, M Muralles and D Choi and B Lee, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 4887-4893 (2017). (DOI: 10.1007/s12206-017-0936-0) abstract

Anomalous boundary deformation induced by enclosed active particles, WD Tian and Y Gu and YK Guo and K Chen, CHINESE PHYSICS B, 26, 100502 (2017). (DOI: 10.1088/1674-1056/26/10/100502) abstract

Accelerating large-scale phase-field simulations with GPU, XM Shi and HB Huang and GP Cao and XQ Ma, AIP ADVANCES, 7, 105216 (2017). (DOI: 10.1063/1.5003709) abstract

Thermal transport characterization of hexagonal boron nitride nanoribbons using molecular dynamics simulation, AI Khan and IA Navid and M Noshin and S Subrina, AIP ADVANCES, 7, 105110 (2017). (DOI: 10.1063/1.4997036) abstract

First-principles investigation of oxygen-excess defects in amorphous silica, ZH Chen and JW Wang and Y Song and X Zuo, AIP ADVANCES, 7, 105118 (2017). (DOI: 10.1063/1.4998280) abstract

Thermal Energy Transport across Hard-Soft Interfaces, XF Wei and T Zhang and TF Luo, ACS ENERGY LETTERS, 2, 2283-2292 (2017). (DOI: 10.1021/acsenergylett.7b00570) abstract

Morphological Expressions of Crater Infill Collapse: Model Simulations of Chaotic Terrains on Mars, M Roda and G Marketos and J Westerweel and R Govers, GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS, 18, 3687-3699 (2017). (DOI: 10.1002/2017GC006933) abstract

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites, LH Tam and C Wu, NANOMATERIALS, 7, 324 (2017). (DOI: 10.3390/nano7100324) abstract

Molecular Dynamics Simulation of Crack Propagation in Nanoscale Polycrystal Nickel Based on Different Strain Rates, YQ Zhang and SY Jiang, METALS, 7, 432 (2017). (DOI: 10.3390/met7100432) abstract

Size Effect and Deformation Mechanism in Twinned Copper Nanowires, JP Sun and C Li and J Han and XY Shao and XW Yang and H Liu and D Song and AB Ma, METALS, 7, 438 (2017). (DOI: 10.3390/met7100438) abstract

Synergistic effect of temperature and point defect on the mechanical properties of single layer and bi-layer graphene, S Debroy and VP Kumar and KV Sekhar and SG Acharyya and A Acharyya, SUPERLATTICES AND MICROSTRUCTURES, 110, 205-214 (2017). (DOI: 10.1016/j.spmi.2017.08.040) abstract

Influence of Momentum and Energy on Materials: An Experimental and Molecular Dynamics Approach for Impact Phenomena, H Winkelmann and H Rojacz and SJ Eder and M Varga and S Nugent, STEEL RESEARCH INTERNATIONAL, 88, UNSP 1600445 (2017). (DOI: 10.1002/srin.201600445) abstract

Thermal conductivity of Cu2Se taking into account the influence of mobile copper ions, LP Bulat and AA Ivanov and VB Osvenskii and DA Pshenay-Severin and AI Sorokin, PHYSICS OF THE SOLID STATE, 59, 2097-2102 (2017). (DOI: 10.1134/S1063783417100080) abstract

Pressure-driven water permeation through multilayer graphene nanosheets, HT Kieu and B Liu and K Zhou and AWK Law, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1700074 (2017). (DOI: 10.1002/pssb.201700074) abstract

Molecular mobility in carbon dioxide hydrates, ZM Jendi and P Servio and AD Rey, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2, 500-506 (2017). (DOI: 10.1039/c7me00041c) abstract

Salt Responsive Morphologies of ssDNA-Based Triblock Polyelectrolytes in Semi-Dilute Regime: Effect of Volume Fractions and Polyelectrolyte Length, NK Li and H Kuang and WH Fuss and S Zauscher and E Kokkoli and YG Yingling, MACROMOLECULAR RAPID COMMUNICATIONS, 38, 1700422 (2017). (DOI: 10.1002/marc.201700422) abstract

Pullout Behavior of Large-diameter Collapsed Double-walled Carbon Nanotubes, T Ma and HF Tan and JZ Wei, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 32, 1001-1007 (2017). (DOI: 10.1007/s11595-017-1702-y) abstract

Molecular-Dynamics-Derived Gas-Surface Models for Use in Direct- Simulation Monte Carlo, NA Mehta and DA Levin, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 31, 757-771 (2017). (DOI: 10.2514/1.T4934) abstract

Estimation of adsorbed-phase density of methane in realistic overmature kerogen models using molecular simulations for accurate gas in place calculations, F Perez and D Devegowda, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 46, 865-872 (2017). (DOI: 10.1016/j.jngse.2017.08.008) abstract

Investigation of the 'double cross' splitting mechanism of single- crystal diamond under nanoindentation via molecular dynamics simulation, LY Wang and H Ke and J Ma and J Liu, JOURNAL OF MOLECULAR MODELING, 23, 299 (2017). (DOI: 10.1007/s00894-017-3467-9) abstract

Investigation of thermal transport behavior in YSZ and LZ/YSZ coupled system between 1273 and 1473 K using molecular dynamics simulation, XZ Wang and QY Chen and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 244, 464-468 (2017). (DOI: 10.1016/j.molliq.2017.09.001) abstract

Water distribution in layers of an aqueous film on the titanium dioxide surface: A molecular dynamic simulation approach, KH Babazadeh and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 244, 291-300 (2017). (DOI: 10.1016/j.molliq.2017.09.020) abstract

Selective cation depletion from an ionic liquid droplet under an electric field, MM Ahn and YD Yang and DJ Im and JM Oh and IS Kang, JOURNAL OF MOLECULAR LIQUIDS, 244, 117-123 (2017). (DOI: 10.1016/j.molliq.2017.08.114) abstract

MD study of structure and dynamic properties of the 1-n-alkyl-3-methylimidazolium tris(perfluoroalkyl)trifluorophosphate ionic liquids, K Gholizadeh and S Yeganegi and AA Rostami, JOURNAL OF MOLECULAR LIQUIDS, 244, 77-84 (2017). (DOI: 10.1016/j.molliq.2017.08.107) abstract

Oligolignols within lignin-adhesive formulations drive their Young's modulus: A ReaxFF-MD study, P Lopez-Albarran and A Pizzi and P Navarro- Santos and R Hernandez-Esparza and J Garza, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 78, 227-233 (2017). (DOI: 10.1016/j.ijadhadh.2017.08.003) abstract

Molecular dynamics simulation method applied to nanocavities replication via injection moulding, J Pina-Estany and AA Garcia- Granada, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 87, 1-5 (2017). (DOI: 10.1016/j.icheatmasstransfer.2017.06.018) abstract

Visualization of fracture progression in peridynamics, M Bussler and P Diehl and D Pfluger and S Frey and F Sadlo and T Ertl and MA Schweitzer, COMPUTERS & GRAPHICS-UK, 67, 45-57 (2017). (DOI: 10.1016/j.cag.2017.05.003) abstract

Reliability of Constant Charge Method for Molecular Dynamics Simulations on EDLCs in Nanometer and Sub-Nanometer Spaces, JY Yang and Z Bo and HC Yang and HL Qi and J Kong and JH Yan and KF Cen, CHEMELECTROCHEM, 4, 2486-2493 (2017). (DOI: 10.1002/celc.201700447) abstract

Molecular Dynamics Simulations and Experimental Investigations of Atomic Diffusion Behavior at Bonding Interface in an Explosively Welded Al/Mg Alloy Composite Plate, TT Zhang and WX Wang and J Zhou and XQ Cao and RS Xie and Y Wei, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 30, 983-991 (2017). (DOI: 10.1007/s40195-017-0628-x) abstract

How precise can atoms of a nanocluster be located in 3D using a tilt series of scanning transmission electron microscopy images?, M Alania and A De Backer and I Lobato and FF Krause and D Van Dyck and A Rosenauer and S Van Aert, ULTRAMICROSCOPY, 181, 134-143 (2017). (DOI: 10.1016/j.ultramic.2016.12.013) abstract

Optimization of NBED simulations for disc-detection measurements, T Grieb and FF Krause and C Mahr and D Zillmann and K Muller-Caspary and M Schowalter and A Rosenauer, ULTRAMICROSCOPY, 181, 50-60 (2017). (DOI: 10.1016/j.ultramic.2017.04.015) abstract

Influence of surface relaxation of strained layers on atomic resolution ADF imaging, A Beyer and L Duschek and J Belz and JO Oelerich and K Jandieri and K Volz, ULTRAMICROSCOPY, 181, 8-16 (2017). (DOI: 10.1016/j.ultramic.2017.04.019) abstract

Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption, H Prats and D Bahamon and X Gimenez and P Gamallo and R Sayos, JOURNAL OF CO2 UTILIZATION, 21, 261-269 (2017). (DOI: 10.1016/j.jcou.2017.07.013) abstract

Atomistic simulations of graphite etching at realistic time scales, DUB Aussems and KM Bal and TW Morgan and MCMV De Sandenac and EC Neyts, CHEMICAL SCIENCE, 8, 7160-7168 (2017). (DOI: 10.1039/c7sc02763j) abstract

Glycan Reader is improved to recognize most sugar types and chemical modifications in the Protein Data Bank, SJ Park and J Lee and DS Patel and HJ Ma and HS Lee and S Jo and W Im, BIOINFORMATICS, 33, 3051-3057 (2017). (DOI: 10.1093/bioinformatics/btx358) abstract

A plate model for multilayer graphene sheets and its finite element implementation via corotational formulation, M Kim and S Im, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 325, 102-138 (2017). (DOI: 10.1016/j.cma.2017.06.034) abstract

Atomistic study of hydrogen embrittlement of grain boundaries in nickel: II. Decohesion, A Tehranchi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075013 (2017). (DOI: 10.1088/1361-651X/aa87a6) abstract

Modelling parallel overhead from simple run-time records, S Hofinger and E Haunschmid, JOURNAL OF SUPERCOMPUTING, 73, 4390-4406 (2017). (DOI: 10.1007/s11227-017-2023-9) abstract

Atomistic to coarse grained simulations of diffusion of small molecules into polymeric matrix, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 138, 448-461 (2017). (DOI: 10.1016/j.commatsci.2017.07.011) abstract

Investigation into the effect of doping of boron and nitrogen atoms in the mechanical properties of single-layer polycrystalline graphene, M Izadifar and R Abadi and AN Jam and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 138, 435-447 (2017). (DOI: 10.1016/j.commatsci.2017.06.038) abstract

Molecular simulations of cement based materials: A comparison between first principles and classical force field calculations, SM Mutisya and JM de Almeida and CR Miranda, COMPUTATIONAL MATERIALS SCIENCE, 138, 392-402 (2017). (DOI: 10.1016/j.commatsci.2017.07.009) abstract

Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity, H Xie and XK Gu and H Bao, COMPUTATIONAL MATERIALS SCIENCE, 138, 368-376 (2017). (DOI: 10.1016/j.commatsci.2017.06.047) abstract

Kinetics of dislocation cross-slip: A molecular dynamics study, E Oren and E Yahel and G Makov, COMPUTATIONAL MATERIALS SCIENCE, 138, 246-254 (2017). (DOI: 10.1016/j.commatsci.2017.06.039) abstract

Thermal characteristics of graphene nanosheet with graphane domains of varying morphologies, AR Wei and YF Li and Y Li and H Ye, COMPUTATIONAL MATERIALS SCIENCE, 138, 192-198 (2017). (DOI: 10.1016/j.commatsci.2017.06.037) abstract

Beat phenomenon in metal nanowires: A molecular dynamics study, ZQ Zheng and E Li and N Ding and X Xu, COMPUTATIONAL MATERIALS SCIENCE, 138, 117-127 (2017). (DOI: 10.1016/j.commatsci.2017.06.024) abstract

Strength and plastic deformation behavior of nanolaminate composites with pre-existing dislocations, M Damadam and S Shao and I Salehinia and I Mastorakos and G Ayoub and HM Zbib, COMPUTATIONAL MATERIALS SCIENCE, 138, 42-48 (2017). (DOI: 10.1016/j.commatsci.2017.06.016) abstract

Molecular dynamics simulation studies on the influence of aspect ratio on tensile deformation and failure behaviour of (100) copper nanowires, P Rohith and G Sainath and BK Choudhary, COMPUTATIONAL MATERIALS SCIENCE, 138, 34-41 (2017). (DOI: 10.1016/j.commatsci.2017.06.019) abstract

Microstructural investigation of the hardening mechanism in fcc crystals during high rate deformations, M Yaghoobi and GZ Voyiadjis, COMPUTATIONAL MATERIALS SCIENCE, 138, 10-15 (2017). (DOI: 10.1016/j.commatsci.2017.06.003) abstract

Solute effects on edge dislocation pinning in complex alpha-Fe alloys, MI Pascuet and E Martinez and G Monnet and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 494, 311-321 (2017). (DOI: 10.1016/j.jnucmat.2017.07.049) abstract

Presence of retained crystalline seed necessary for bicrystal-liquid- bicrystal phase transformation, KV Reddy and M Meraj and S Pal, JOURNAL OF CRYSTAL GROWTH, 475, 307-315 (2017). (DOI: 10.1016/j.jcrysgro.2017.07.008) abstract

The characterisation of the "X'' crystal structure in the Stillinger- Weber potential, D Fijan and M Wilson, CHEMICAL PHYSICS LETTERS, 685, 316-321 (2017). (DOI: 10.1016/j.cplett.2017.07.083) abstract

Interaction between polymer-coated carbon nanotubes with coarse-grained computations, MD Vo and DV Papavassiliou, CHEMICAL PHYSICS LETTERS, 685, 77-83 (2017). (DOI: 10.1016/j.cplett.2017.07.037) abstract

Wetting kinetics of nanodroplets on lyophilic nanopillar-arrayed surfaces: A molecular dynamics study, DY Zong and Z Yang and YY Duan, CHEMICAL PHYSICS LETTERS, 685, 27-33 (2017). (DOI: 10.1016/j.cplett.2017.07.013) abstract

Water and salt permeability of monolayer graph-n-yne: Molecular dynamics simulations, BZ Wu and HB Jin and JR Yin and W Zhang and XQ Tang and P Zhang and YH Ding, CARBON, 123, 688-694 (2017). (DOI: 10.1016/j.carbon.2017.08.005) abstract

Molecular dynamics study of phonon transport in graphyne nanotubes, A Ramazani and A Reihani and A Soleimani and R Larson and V Sundararaghavan, CARBON, 123, 635-644 (2017). (DOI: 10.1016/j.carbon.2017.07.093) abstract

Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne, B Mortazavi and M Shahrokhi and T Rabczuk and LFC Pereira, CARBON, 123, 344-353 (2017). (DOI: 10.1016/j.carbon.2017.07.066) abstract

Heat flow diversion in supported graphene nanomesh, AY Nobakht and S Shin and KD Kihm and DC Marable and W Lee, CARBON, 123, 45-53 (2017). (DOI: 10.1016/j.carbon.2017.07.025) abstract

Mechanical failure of metal/ceramic interfacial regions under shear loading, XM Zhang and B Zhang and Y Mu and S Shao and CD Wick and BR Ramachandran and WJ Meng, ACTA MATERIALIA, 138, 224-236 (2017). (DOI: 10.1016/j.actamat.2017.07.053) abstract

Deformation response of AgCu interfaces investigated by in situ and ex situ TEM straining and MD simulations, BP Eftink and A Li and I Szlufarska and NA Mara and IM Robertson, ACTA MATERIALIA, 138, 212-223 (2017). (DOI: 10.1016/j.actamat.2017.07.051) abstract

Formation of prismatic loops in AN and GaN under nanoindentation, HG Xiang and HT Li and T Fu and C Huang and XH Peng, ACTA MATERIALIA, 138, 131-139 (2017). (DOI: 10.1016/j.actamat.2017.06.045) abstract

The effect of grain orientation on nanoindentation behavior of model austenitic alloy Fe-20Cr-25Ni, TY Chen and LZ Tan and ZZ Lu and HX Xu, ACTA MATERIALIA, 138, 83-91 (2017). (DOI: 10.1016/j.actamat.2017.07.028) abstract

Using spatial cross-correlation image analysis to characterize the influence of strain rate on plastic damage in molecular dynamics simulations, D Li and BJ Reich and DW Brenner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075010 (2017). (DOI: 10.1088/1361-651X/aa86c1) abstract

Aliphatic isocyanurates and polyisocyanurate networks, PJ Driest and V Lenzi and LSA Marques and MMD Ramos and DJ Dijkstra and FU Richter and D Stamatialis and DW Grijpma, POLYMERS FOR ADVANCED TECHNOLOGIES, 28, 1299-1304 (2017). (DOI: 10.1002/pat.3891) abstract

Implementation of rotational resistance models: A critical appraisal, X Huang and KJ Hanley and C O'Sullivan and CY Kwok, PARTICUOLOGY, 34, 14-23 (2017). (DOI: 10.1016/j.partic.2016.08.007) abstract

Effects of Cyclic Loading Performance on Grain Boundary Motion of Nanocrystalline Ni, P Wang and XH Yang and D Peng, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 4977-4989 (2017). (DOI: 10.1007/s11661-017-4261-0) abstract

Feasibility of using bulk metallic glass for self-expandable stent applications, GP Kumar and M Jafary-Zadeh and R Tavakoli and FS Cui, JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS, 105, 1874-1882 (2017). (DOI: 10.1002/jbm.b.33718) abstract

Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure, DD Lyu and SF Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 107, 379-410 (2017). (DOI: 10.1016/j.jmps.2017.07.006) abstract

Thermal fluctuations and effective bending stiffness of elastic thin sheets and graphene: A nonlinear analysis, F Ahmadpoor and P Wang and R Huang and P Sharma, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 107, 294-319 (2017). (DOI: 10.1016/j.jmps.2017.07.011) abstract

Stability of stacking fault tetrahedron in twin boundary bicrystal copper under shear, LP Wu and WS Yu and SL Hu and SP Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 246-258 (2017). (DOI: 10.1016/j.ijplas.2017.06.005) abstract

Dislocation core effects on slip response of NiTi- a key to understanding shape memory, S Alkan and H Sehitoglu, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 126-144 (2017). (DOI: 10.1016/j.ijplas.2017.05.012) abstract

Shock responses of nanoporous aluminum by molecular dynamics simulations, MZ Xiang and JZ Cui and YT Yang and Y Liao and K Wang and Y Chen and J Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 24-45 (2017). (DOI: 10.1016/j.ijplas.2017.05.008) abstract

Observation of deflagration wave in energetic materials using reactive molecular dynamics, K Joshi and S Chaudhuri, COMBUSTION AND FLAME, 184, 20-29 (2017). (DOI: 10.1016/j.combustflame.2017.05.009) abstract

Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations, O Waseda and H Goldenstein and GFBLE Silva and A Neiva and P Chantrenne and J Morthomas and M Perez and CS Becquart and RGA Veiga, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075005 (2017). (DOI: 10.1088/1361-651X/aa83ef) abstract

celIGPU: Massively parallel simulations of dynamic vertex models, DM Sussman, COMPUTER PHYSICS COMMUNICATIONS, 219, 400-406 (2017). (DOI: 10.1016/j.cpc.2017.06.001) abstract

A hybrid algorithm for parallel molecular dynamics simulations, CM Mangiardi and R Meyer, COMPUTER PHYSICS COMMUNICATIONS, 219, 196-208 (2017). (DOI: 10.1016/j.cpc.2017.05.020) abstract

Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr, LK Beland and A Tamm and S Mu and GD Samolyuk and YN Osetsky and A Aabloo and M Klintenberg and A Caro and RE Stoller, COMPUTER PHYSICS COMMUNICATIONS, 219, 11-19 (2017). (DOI: 10.1016/j.cpc.2017.05.001) abstract

Electrohydrodynamics of spherical polyampholyte-grafted nanoparticles: Multiscale simulations by coupling of molecular dynamics and lattice- boltzmann method, QQ Cao and LJ Li and CC Zuo, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1435-1447 (2017). (DOI: 10.1002/polb.24395) abstract

A multiscale approach to predict the mixed gas separation performance of glassy polymeric membranes for CO2 capture: the case of CO2/CH4 mixture in Matrimid (R), E Ricci and M Minelli and MG De Angelis, JOURNAL OF MEMBRANE SCIENCE, 539, 88-100 (2017). (DOI: 10.1016/j.memsci.2017.05.068) abstract

Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study, FY Qu and R Shi and L Peng and YT Zhang and XH Gu and XY Wang and S Murad, JOURNAL OF MEMBRANE SCIENCE, 539, 14-23 (2017). (DOI: 10.1016/j.memsci.2017.05.057) abstract

Adhesionless and near-ideal contact behavior of graphene on Cu thin film, M Hammad and JJ Adjizian and CH Sacre and B Huet and JC Charlier and JP Raskin and T Pardoen, CARBON, 122, 446-450 (2017). (DOI: 10.1016/j.carbon.2017.06.037) abstract

Reduced grain boundary energies in rare-earth doped MgAl2O4 spinel and consequent grain growth inhibition, MM Hasan and PP Dholabhai and S Dey and BP Uberuaga and RHR Castro, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 37, 4043-4050 (2017). (DOI: 10.1016/j.jeurceramsoc.2017.04.073) abstract

Evaporation of a nanodroplet on a rough substrate, YJ Sun and T Huang and JF Zhao and Y Chen, FRONTIERS OF PHYSICS, 12, 126401 (2017). (DOI: 10.1007/s11467-016-0631-0) abstract

Wrinkling and wrinkling-suppression in graphene membranes with frozen zone, M Li and YZ Niu and HP Wu and XP Zhang and YJ Luo and Z Kang, THIN SOLID FILMS, 638, 345-353 (2017). (DOI: 10.1016/j.tsf.2017.08.009) abstract

Simulation study of the effect of strain rate on the mechanical properties and tensile deformation of gold nanowire, GJ Shi and JG Wang and ZY Hou and Z Wang and RS Liu, MODERN PHYSICS LETTERS B, 31, 1750247 (2017). (DOI: 10.1142/S0217984917502475) abstract

GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms, C Kobayashi and J Jung and Y Matsunaga and T Mori and T Ando and K Tamura and M Kamiya and Y Sugita, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2193-2206 (2017). (DOI: 10.1002/jcc.24874) abstract

An interaction potential to study the thermal structure evolution of a thermoelectric material: -Cu2Se, S Namsani and B Gahtori and S Auluck and JK Singh, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2161-2170 (2017). (DOI: 10.1002/jcc.24865) abstract

Defects at the Si(001)/a-SiO2 interface: Analysis of structures generated with classical force fields and density functional theory, E Mehes and CH Patterson, PHYSICAL REVIEW MATERIALS, 1, 044602 (2017). (DOI: 10.1103/PhysRevMaterials.1.044602) abstract

Shock-wave propagation and reflection in semicrystalline polyethylene: A molecular-level investigation, RM Elder and TC O'Connor and TL Chantawansri and YR Sliozberg and TW Sirk and IC Yeh and MO Robbins and JW Andzelm, PHYSICAL REVIEW MATERIALS, 1, 043606 (2017). (DOI: 10.1103/PhysRevMaterials.1.043606) abstract

The optimal particle-mesh interpolation basis, H Wang and J Fang and XY Gao, JOURNAL OF CHEMICAL PHYSICS, 147, 124107 (2017). (DOI: 10.1063/1.4994857) abstract

Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water, AJ Silveira and CRA Abreu, JOURNAL OF CHEMICAL PHYSICS, 147, 124104 (2017). (DOI: 10.1063/1.5003636) abstract

Molecular simulation study of CO2 and N-2 absorption in a phosphonium based organic ionic plastic crystal, VS Kandagal and FF Chen and E Jonsson and JM Pringle and M Forsyth, JOURNAL OF CHEMICAL PHYSICS, 147, 124703 (2017). (DOI: 10.1063/1.4993654) abstract

Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces, M Fitzner and L Joly and M Ma and GC Sosso and A Zen and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 147, 121102 (2017). (DOI: 10.1063/1.4997698) abstract

Interlayer shear behaviors of graphene-carbon nanotube network, HS Qin and YL Liu, JOURNAL OF APPLIED PHYSICS, 122, 125108 (2017). (DOI: 10.1063/1.4992025) abstract

Morphology of a self-doped conducting oligomer for green energy applications, JF Franco-Gonzalez and E Pavlopoulou and E Stavrinidou and R Gabrielsson and DT Simon and M Berggren and IV Zozoulenko, NANOSCALE, 9, 13717-13724 (2017). (DOI: 10.1039/c7nr04617k) abstract

Unusually low and density-insensitive thermal conductivity of three- dimensional gyroid graphene, GS Jung and J Yeo and ZT Tian and Z Qin and MJ Buehler, NANOSCALE, 9, 13477-13484 (2017). (DOI: 10.1039/c7nr04455k) abstract

Diffusion, Nucleation, and Self-Optimization in the Forming Process of Graphene in Annealed Nickel-Carbon Alloy, YF Li and Y Wu and Y Zhou and J Li and YR Duan and T Li and ZY Zhao and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21001-21010 (2017). (DOI: 10.1021/acs.jpcc.7b06620) abstract

Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces, TC Zhou and A McCue and Y Ghadar and I Bako and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9052-9062 (2017). (DOI: 10.1021/acs.jpcb.7b07406) abstract

Synthesis of 2D/3D carbon hybrids by heterogeneous space-confined effect for electrochemical energy storage, S Zhu and K Xu and SM Sui and JJ Li and LY Ma and CN He and EZ Liu and F He and CS Shi and L Miao and JJ Jiang and NQ Zhao, JOURNAL OF MATERIALS CHEMISTRY A, 5, 19175-19183 (2017). (DOI: 10.1039/c7ta05710e) abstract

The Quasi-Coarse-Grained Dynamics Method to Unravel the Mesoscale Evolution of Defects/Damage during Shock Loading and Spall Failure of Polycrystalline Al Microstructures, G Agarwal and RR Valisetty and RR Namburu and AM Rajendran and AM Dongare, SCIENTIFIC REPORTS, 7, 12376 (2017). (DOI: 10.1038/s41598-017-12340-4) abstract

Smoothed particle hydrodynamics study of the roughness effect on contact angle and droplet flow, E Shigorina and J Kordilla and AM Tartakovsky, PHYSICAL REVIEW E, 96, 033115 (2017). (DOI: 10.1103/PhysRevE.96.033115) abstract

Graphene-Titanium Interfaces from Molecular Dynamics Simulations, AF Fonseca and T Liang and DF Zhang and K Choudhary and SR Phillpot and SB Sinnott, ACS APPLIED MATERIALS & INTERFACES, 9, 33288-33297 (2017). (DOI: 10.1021/acsami.7b09469) abstract

Elastic-plastic properties of graphene engineered by oxygen functional groups, Y Hou and YB Zhu and XY Liu and ZH Dai and LQ Liu and HA Wu and Z Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 385305 (2017). (DOI: 10.1088/1361-6463/aa7fd4) abstract

Nonequilibrium Chromosome Looping via Molecular Slip Links, CA Brackley and J Johnson and D Michieletto and AN Morozov and M Nicodemi and PR Cook and D Marenduzzo, PHYSICAL REVIEW LETTERS, 119, 138101 (2017). (DOI: 10.1103/PhysRevLett.119.138101) abstract

PRISM Theory Study of Amphiphilic Block Copolymer Solutions with Varying Copolymer Sequence and Composition, I Lyubimov and DJ Beltran- Villegas and A Jayaraman, MACROMOLECULES, 50, 7419-7431 (2017). (DOI: 10.1021/acs.macromol.7b01419) abstract

Atomistic Simulation of a Thermoplastic Polyurethane and Micromechanical Modeling, N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 50, 7399-7409 (2017). (DOI: 10.1021/acs.macromol.7b01296) abstract

Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study, D Aryal and A Agrawal and D Perahia and GS Grest, MACROMOLECULES, 50, 7388-7398 (2017). (DOI: 10.1021/acs.macromol.7b00724) abstract

Domain Spacing and Composition Profile Behavior in Salt-Doped Cyclic vs Linear Block Polymer Thin Films: A Joint Experimental and Simulation Study, TE Gartner and T Kubo and Y Seo and M Tansky and LM Hall and BS Sumerlin and TH Epps, MACROMOLECULES, 50, 7169-7176 (2017). (DOI: 10.1021/acs.macromol.7b01338) abstract

Polymer-Grafted Nanoparticle Membranes with Controllable Free Volume, CR Bilchak and E Buenning and M Asai and K Zhang and CJ Duming and SK Kumar and YC Huang and BC Benicewicz and DW Gidley and SW Cheng and AP Sokolov and M Minelli and F Doghieri, MACROMOLECULES, 50, 7111-7120 (2017). (DOI: 10.1021/acs.macromol.7b01428) abstract

Investigation of the Effects of Sodium Dicarboxylates on the Crystal Habit of Calcium Sulfate alpha-Hemihydrate, YB Tang and JM Gao, LANGMUIR, 33, 9637-9644 (2017). (DOI: 10.1021/acs.langmuir.7b02380) abstract

How nanobubbles lose stability: Effects of surfactants, QX Xiao and YW Liu and ZJ Guo and ZP Liu and XR Zhang, APPLIED PHYSICS LETTERS, 111, 131601 (2017). (DOI: 10.1063/1.5000831) abstract

Effect of room temperature lattice vibration on the electron transport in graphene nanoribbons, YY Liu and BL Li and SZ Chen and XW Jiang and KQ Chen, APPLIED PHYSICS LETTERS, 111, 133107 (2017). (DOI: 10.1063/1.4999127) abstract

Nanoscale simulation of the lithium ion interaction with defective silicene, AY Galashev and KA Ivanichkina, PHYSICS LETTERS A, 381, 3079-3083 (2017). (DOI: 10.1016/j.physleta.2017.07.040) abstract

Discrete breathers in graphane in thermal equilibrium, JA Baimova and RT Murzaev and AI Rudskoy, PHYSICS LETTERS A, 381, 3049-3053 (2017). (DOI: 10.1016/j.physleta.2017.07.027) abstract

Effects of viscous heating and wall-fluid interaction energy on rate- dependent slip behavior of simple fluids, LY Bao and NV Priezjev and HB Hu and K Luo, PHYSICAL REVIEW E, 96, 033110 (2017). (DOI: 10.1103/PhysRevE.96.033110) abstract

Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent, A Korotkevich and DS Firaha and AAH Padua and B Kirchner, FLUID PHASE EQUILIBRIA, 448, 59-68 (2017). (DOI: 10.1016/j.fluid.2017.03.024) abstract

Increasing fracture strength in bulk metallic glasses using ultrasonic nanocrystal surface modification, C Ma and HF Qin and ZC Ren and SC O'Keeffe and J Stevick and GL Doll and YL Dong and B Winiarski and C Ye, JOURNAL OF ALLOYS AND COMPOUNDS, 718, 246-253 (2017). (DOI: 10.1016/j.jallcom.2017.05.056) abstract

Structural and dynamical characterization of water on the Au (100) and graphene surfaces: A molecular dynamics simulation approach, M Foroutan and M Darvishi and SM Fatemi, PHYSICAL REVIEW E, 96, 033312 (2017). (DOI: 10.1103/PhysRevE.96.033312) abstract

Photonic band structure of diamond colloidal crystals in a cholesteric liquid crystal, S Changizrezaei and C Denniston, PHYSICAL REVIEW E, 96, 032702 (2017). (DOI: 10.1103/PhysRevE.96.032702) abstract

What makes a good descriptor for heterogeneous ice nucleation on OH- patterned surfaces, P Pedevilla and M Fitzner and A Michaelides, PHYSICAL REVIEW B, 96, 115441 (2017). (DOI: 10.1103/PhysRevB.96.115441) abstract

Study of the conformation of polyelectrolyte aggregates using coarse- grained molecular dynamics simulations, T Mima and T Kinjo and S Yamakawa and R Asahi, SOFT MATTER, 13, 5991-5999 (2017). (DOI: 10.1039/c7sm01196b) abstract

Controllable multicompartment morphologies from cooperative self- assembly of copolymer-copolymer blends, ZK Wang and SQ Sun and CL Li and SQ Hu and R Faller, SOFT MATTER, 13, 5877-5887 (2017). (DOI: 10.1039/c7sm01194f) abstract

From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere, S Kushida and O Oki and H Saito and J Kuwabara and T Kanbara and M Tashiro and M Katouda and Y Imamura and Y Yamamoto, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 4580-4586 (2017). (DOI: 10.1021/acs.jpclett.7b02102) abstract

Single-Walled Carbon Nanotube Engendered Pseudo-1D Morphologies of Silver Nanowire, S Kumar and VC Srivastava and GK Mandal and SK Pattanayek and KL Sahoo, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20468-20480 (2017). (DOI: 10.1021/acs.jpcc.7b05973) abstract

Controlling Clay Swelling-Shrinkage with Inorganic Nanoparticles: A Molecular Dynamics Study, LS de Lara and VA Rigo and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20266-20271 (2017). (DOI: 10.1021/acs.jpcc.7b0s130) abstract

Photoisomers of Azobenzene Star with a Flat Core: Theoretical Insights into Multiple States from DFT and MD Perspective, M Koch and M Saphiannikova and S Santer and O Guskova, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8854-8867 (2017). (DOI: 10.1021/acs.jpcb.7b07350) abstract

Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study, S Sansotta and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 147, 114506 (2017). (DOI: 10.1063/1.5003654) abstract

Entropy based fingerprint for local crystalline order, PM Piaggi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 147, 114112 (2017). (DOI: 10.1063/1.4998408) abstract

Crystalline structures of particles interacting through the harmonic- repulsive pair potential, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 147, 114503 (2017). (DOI: 10.1063/1.5002536) abstract

The Eukaryotic CO2-Concentrating Organelle Is Liquid-like and Exhibits Dynamic Reorganization, ESF Rosenzweig and B Xu and LK Cuellar and A Martinez-Sanchez and M Schaffer and M Strauss and HN Cartwright and P Ronceray and JM Plitzko and F Forster and NS Wingreen and BD Engel and LCM Mackinder and MC Jonikas, CELL, 171, 148-+ (2017). (DOI: 10.1016/j.cell.2017.08.008) abstract

Coherent and incoherent phonon transport in a graphene and nitrogenated holey graphene superlattice, XY Wang and M Wang and Y Hong and ZR Wang and JC Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24240-24248 (2017). (DOI: 10.1039/c7cp04219a) abstract

Self-assembly of a nanotube from a black phosphorus nanoribbon on a string of fullerenes at low temperature, K Cai and J Shi and LN Liu and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24009-24017 (2017). (DOI: 10.1039/c7cp04427e) abstract

Revealing the Effect of Irradiation on Cement Hydrates: Evidence of a Topological Self-Organization, NMA Krishnan and B Wang and G Sant and JC Phillips and M Bauchy, ACS APPLIED MATERIALS & INTERFACES, 9, 32377-32385 (2017). (DOI: 10.1021/acsami.7b09405) abstract

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics, R Perriot and BP Uberuaga and RJ Zamora and D Perez and AF Voter, NATURE COMMUNICATIONS, 8, 618 (2017). (DOI: 10.1038/s41467-017-00708-z) abstract

Fabrication of an ideal nanoring from a black phosphorus nanoribbon upon movable bundling carbon nanotubes, K Cai and J Shi and LN Liu and QH Qin, NANOTECHNOLOGY, 28, 385603 (2017). (DOI: 10.1088/1361-6528/aa800f) abstract

A ring-polymer model shows how macromolecular crowding controls chromosome-arm organization in Escherichia coli, C Jeon and Y Jung and BY Ha, SCIENTIFIC REPORTS, 7, 11896 (2017). (DOI: 10.1038/s41598-017-10421-y) abstract

A universal strategy for the creation of machine learning-based atomistic force fields, TD Huan and R Batra and J Chapman and S Krishnan and L Chen and R Ramprasad, NPJ COMPUTATIONAL MATERIALS, 3, UNSP 37 (2017). (DOI: 10.1038/s41524-017-0042-y) abstract

Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp(3) Nanothread: Poly5asterane, B Saha and SM Pratik and A Datta, CHEMISTRY-A EUROPEAN JOURNAL, 23, 12917-12923 (2017). (DOI: 10.1002/chem.201702775) abstract

Heterogeneous nucleation and dendritic growth within undercooled liquid niobium under electrostatic levitation condition, SJ Yang and L Hu and L Wang and B Wei, CHEMICAL PHYSICS LETTERS, 684, 316-320 (2017). (DOI: 10.1016/j.cplett.2017.06.046) abstract

Accurate force field for molybdenum by machine learning large materials data, C Chen and Z Deng and R Tran and HM Tang and IH Chu and SP Ong, PHYSICAL REVIEW MATERIALS, 1, 043603 (2017). (DOI: 10.1103/PhysRevMaterials.1.043603) abstract

Importance of elastic finite-size effects: Neutral defects in ionic compounds, PA Burr and MWD Cooper, PHYSICAL REVIEW B, 96, 094107 (2017). (DOI: 10.1103/PhysRevB.96.094107) abstract

Effects of adsorptive water on the rupture of nanoscale liquid bridges, C Zhang and Z Liu and Y Don, APPLIED CLAY SCIENCE, 146, 487-494 (2017). (DOI: 10.1016/j.clay.2017.07.002) abstract

Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigation, B Mortazavi and HL Yang and F Mohebbi and G Cuniberti and T Rabczuk, APPLIED ENERGY, 202, 323-334 (2017). (DOI: 10.1016/j.apenergy.2017.05.175) abstract

Grain boundary and lattice diffusion in nanocrystal alpha-iron: An atomistic simulation, R Mohammadzadeh and M Mohammadzadeh, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 482, 56-64 (2017). (DOI: 10.1016/j.physa.2017.04.070) abstract

Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles, XJ Cheng and H Wu and L Zhang and XT Ma and XD Zhang and ML Yang, APPLIED SURFACE SCIENCE, 416, 901-910 (2017). (DOI: 10.1016/j.apsusc.2017.04.250) abstract

Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations, ZN Wang and J Li and QH Fang and B Liu and LC Zhang, APPLIED SURFACE SCIENCE, 416, 470-481 (2017). (DOI: 10.1016/j.apsusc.2017.04.009) abstract

Atomistic simulations of focused ion beam machining of strained silicon, J Guenole and A Prakash and E Bitzek, APPLIED SURFACE SCIENCE, 416, 86-95 (2017). (DOI: 10.1016/j.apsusc.2017.04.027) abstract

Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy, J Xu and ESM Blaakrneer and AS Lipton and TM McDonald and YM Liu and B Smit and JR Long and APM Kentgens and JA Reimert, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 19938-19945 (2017). (DOI: 10.1021/acs.jpcc.7b07809) abstract

Interactions between coherent twin boundaries and phase transition of iron under dynamic loading and unloading, K Wang and J Chen and XY Zhang and WJ Zhu, JOURNAL OF APPLIED PHYSICS, 122, 105107 (2017). (DOI: 10.1063/1.4997320) abstract

Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system, L Koch and F Granberg and T Brink and D Utt and K Albe and F Djurabekova and K Nordlund, JOURNAL OF APPLIED PHYSICS, 122, 105106 (2017). (DOI: 10.1063/1.4990950) abstract

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations, R Vermorel and F Oulebsir and G Galliero, JOURNAL OF CHEMICAL PHYSICS, 147, 101102 (2017). (DOI: 10.1063/1.4997865) abstract

On the relationship between the local segmental dynamics and the tagged monomer dynamics in lamellar phases of diblock copolymers, V Sethuraman and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 147, 104901 (2017). (DOI: 10.1063/1.5001022) abstract

Molybdenum disulfide and water interaction parameters, M Heiranian and YB Wu and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 147, 104706 (2017). (DOI: 10.1063/1.5001264) abstract

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit, BQ Cheng and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 147, 104707 (2017). (DOI: 10.1063/1.4997180) abstract

Mimicking wettability alterations using temperature gradients for water nanodroplets, C Bakli and PDS Hari and S Chakraborty, NANOSCALE, 9, 12509-12515 (2017). (DOI: 10.1039/c7nr03320f) abstract

Influence of polymer architectures on diffusion in unentangled polymer melts, A Chremos and C Jeong and JF Douglas, SOFT MATTER, 13, 5778-5784 (2017). (DOI: 10.1039/c7sm01018d) abstract

On the mobility of carriers at semi-coherent oxide heterointerfaces, PP Dholabhai and E Martinez and NT Brown and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23122-23130 (2017). (DOI: 10.1039/c7cp04884j) abstract

Evaluation of mapping schemes for systematic coarse graining of higher alkanes, M Dallavalle and NFA van der Vegt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23034-23042 (2017). (DOI: 10.1039/c7cp03926c) abstract

Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations, FA Soria and WW Zhang and ACT van Duin and EM Patrito, ACS APPLIED MATERIALS & INTERFACES, 9, 30969-30981 (2017). (DOI: 10.1021/acsami.7b05444) abstract

Nonmonotonic dependence of polymer-glass mechanical response on chain bending stiffness, C Ness and VV Palyulin and R Milkus and R Elder and T Sirk and A Zaccone, PHYSICAL REVIEW E, 96, 030501 (2017). (DOI: 10.1103/PhysRevE.96.030501) abstract

Effect of Chain Rigidity on the Decoupling of Ion Motion from Segmental Relaxation in Polymerized Ionic Liquids: Ambient and Elevated Pressure Studies, Z Wojnarowska and HB Feng and Y Fu and SW Cheng and B Carroll and R Kumar and VN Novikov and AM Kisliuk and T Saito and NG Kang and JW Mays and AP Sokolov and V Bocharova, MACROMOLECULES, 50, 6710-6721 (2017). (DOI: 10.1021/acs.macromol.7b01217) abstract

Vibrational Analysis of Semicrystalline Polyethylene Using Molecular Dynamics Simulation, AL Brayton and IC Yeh and JW Andzelm and GC Rutledge, MACROMOLECULES, 50, 6690-6701 (2017). (DOI: 10.1021/acs.macromol.7b00995) abstract

Nanograin size effects on the strength of biphase nanolayered composites, SX Huang and IJ Beyerlein and CZ Zhou, SCIENTIFIC REPORTS, 7, 11251 (2017). (DOI: 10.1038/s41598-017-10064-z) abstract

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization, ST Zhao and B Kad and CE Wehrenberg and BA Remington and EN Hahn and KL More and MA Meyers, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 9791-9796 (2017). (DOI: 10.1073/pnas.1708853114) abstract

Shear-Induced Heterogeneity in Associating Polymer Gels: Role of Network Structure and Dilatancy, AK Omar and ZG Wang, PHYSICAL REVIEW LETTERS, 119, 117801 (2017). (DOI: 10.1103/PhysRevLett.119.117801) abstract

Dynamical Scaling and Phase Coexistence in Topologically Constrained DNA Melting, YAG Fosado and D Michieletto and D Marenduzzo, PHYSICAL REVIEW LETTERS, 119, 118002 (2017). (DOI: 10.1103/PhysRevLett.119.118002) abstract

Obstacle-shape effect in a two-dimensional granular silo flow field, K Endo and KA Reddy and H Katsuragi, PHYSICAL REVIEW FLUIDS, 2, 094302 (2017). (DOI: 10.1103/PhysRevFluids.2.094302) abstract

Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis, RP Leite and PA Santos-Florez and M de Koning, PHYSICAL REVIEW E, 96, 032115 (2017). (DOI: 10.1103/PhysRevE.96.032115) abstract

Interfacial Thermal Transport in Monolayer MoS2- and Graphene-Based Devices, P Yasaei and CJ Foss and K Karis and A Behranginia and AI El- Ghandour and A Fathizadeh and J Olivares and AK Majee and CD Foster and F Khalili-Araghi and Z Aksamija and A Salehi-Khojin, ADVANCED MATERIALS INTERFACES, 4, 1700334 (2017). (DOI: 10.1002/admi.201700334) abstract

Domains in mixtures of amphiphilic macromolecules with different stiffness of backbone, MK Glagolev and VV Vasilevskaya and AR Khokhlov, POLYMER, 125, 234-240 (2017). (DOI: 10.1016/j.polymer.2017.08.009) abstract

Molecular dynamics simulations and morphology analysis of TEM imaged PVDF nanofibers, J Miao and DH Reneker and M Tsige and PL Taylor, POLYMER, 125, 190-199 (2017). (DOI: 10.1016/j.polymer.2017.07.086) abstract

Influence of regio-irregular structures on thermal behaviour of PVDF, N Anousheh and A Soldera, POLYMER, 125, 154-160 (2017). (DOI: 10.1016/j.polymer.2017.07.084) abstract

Degradation and recovery of graphene/polymer interfaces under cyclic mechanical loading, GR Wang and EL Gao and ZH Dai and LQ Liu and ZP Xu and Z Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 149, 220-227 (2017). (DOI: 10.1016/j.compscitech.2017.06.004) abstract

Role of sulphur atoms on stress relaxation and crack propagation in monolayer MoS2, BM Wang and Z Islam and KH Zhang and K Wang and J Robinson and A Haque, NANOTECHNOLOGY, 28, 365703 (2017). (DOI: 10.1088/1361-6528/aa7d9e) abstract

Nanoparticles of Various Degrees of Hydrophobicity Interacting with Lipid Membranes, CF Su and H Merlitz and H Rabbel and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 4069-4076 (2017). (DOI: 10.1021/acs.jpclett.7b01888) abstract

Correlating Free-Volume Hole Distribution to the Glass Transition Temperature of Epoxy Polymers, A Aramoon and TD Breitzman and C Woodward and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8399-8407 (2017). (DOI: 10.1021/acs.jpcb.7b04147) abstract

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations, SH Jamali and M Ramdin and TM Becker and SK Rinwa and W Buijs and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8367-8376 (2017). (DOI: 10.1021/acs.jpcb.7b06547) abstract

Coarse-Grained Modeling of Antibodies from Small-Angle Scattering Profiles, D Corbett and M Hebditch and R Keeling and P Ke and S Elcizoglou and P Sarangapani and J Pathak and CF Van der Walle and S Uddin and C Baldock and C Avendano and RA Curtis, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8276-8290 (2017). (DOI: 10.1021/acs.jpcb.7b04621) abstract

Atomistic simulations on ductile-brittle transition in < 111 > BCC Fe nanowires, G Sainath and BK Choudhary, JOURNAL OF APPLIED PHYSICS, 122, 095101 (2017). (DOI: 10.1063/1.4999090) abstract

Shocking of metallic glass to induce microstructure heterogeneity: A molecular dynamics study, C Ma and GX Wang and C Ye and YL Dong, JOURNAL OF APPLIED PHYSICS, 122, 095102 (2017). (DOI: 10.1063/1.5000366) abstract

Transferable coarse-grained model for perfluorosulfonic acid polymer membranes, AT Kuo and S Okazaki and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 147, 094904 (2017). (DOI: 10.1063/1.4986287) abstract

Topology of polymer chains under nanoscale confinement, V Satarifard and M Heidari and S Mashaghi and SJ Tans and MR Ejtehadi and A Mashaghi, NANOSCALE, 9, 12170-12177 (2017). (DOI: 10.1039/c7nr04220e) abstract

Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites, YS Guo and J Liu and YP Wu and LQ Zhang and Z Wang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22417-22433 (2017). (DOI: 10.1039/c7cp02945d) abstract

A structural signature of the breakdown of the Stokes-Einstein relation in metallic liquids, SP Pan and SD Feng and JW Qiao and XF Niu and WM Wang and JY Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22094-22098 (2017). (DOI: 10.1039/c7cp03475j) abstract

The pressure-temperature phase diagram of pure Co based on first- principles calculations, CP Wang and C Li and JJ Han and LH Yan and B Deng and XJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22061-22068 (2017). (DOI: 10.1039/c7cp03775a) abstract

Particle rearrangement and softening contributions to the nonlinear mechanical response of glasses, M Fan and K Zhang and J Schroers and MD Shattuck and CS O'Hern, PHYSICAL REVIEW E, 96, 032602 (2017). (DOI: 10.1103/PhysRevE.96.032602) abstract

Strain gradient drives shear banding in metallic glasses, ZL Tian and YJ Wang and Y Chen and LH Dai, PHYSICAL REVIEW B, 96, 094103 (2017). (DOI: 10.1103/PhysRevB.96.094103) abstract

Wetting kinetics of water droplets on the metallic glass, CQ Sun and HS Huang and QL Bi and YJ Lu, ACTA PHYSICA SINICA, 66, 176101 (2017). (DOI: 10.7498/aps.66.176101) abstract

Unusually high ratio of shear modulus to Young's modulus in a nano- structured gyroid metamaterial, JH Park and JC Lee, SCIENTIFIC REPORTS, 7, 10533 (2017). (DOI: 10.1038/s41598-017-10978-8) abstract

Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass, K Min and AR Rammohan and HS Lee and J Shin and SH Lee and S Goyal and H Park and JC Mauro and R Stewart and V Botu and H Kim and E Cho, SCIENTIFIC REPORTS, 7, 10475 (2017). (DOI: 10.1038/s41598-017-10994-8) abstract

Molecular mechanics and structure of the fluid-solid interface in simple fluids, GJ Wang and NG Hadjiconstantinou, PHYSICAL REVIEW FLUIDS, 2, 094201 (2017). (DOI: 10.1103/PhysRevFluids.2.094201) abstract

Mutable polyelectrolyte tube arrays: mesoscale modeling and lateral force microscopy, SW Cranford and L Han and C Ortiz and MJ Buehler, SOFT MATTER, 13, 5543-5557 (2017). (DOI: 10.1039/c7sm00864c) abstract

Hydrodynamic front-like swarming of phoretically active dimeric colloids, M Wagner and M Ripoll, EPL, 119, 66007 (2017). (DOI: 10.1209/0295-5075/119/66007) abstract

Surface elastic properties in silicon nanoparticles, C Melis and S Giordano and L Colombo, EPL, 119, 66005 (2017). (DOI: 10.1209/0295-5075/119/66005) abstract

Reduced ballistic limit velocity of graphene membranes due to cone wave reflection, ZX Meng and A Singh and X Qin and S Keten, EXTREME MECHANICS LETTERS, 15, 70-77 (2017). (DOI: 10.1016/j.eml.2017.06.001) abstract

Mechanical wave propagation within nanogold granular crystals, BW Zheng and J Xu, EXTREME MECHANICS LETTERS, 15, 17-25 (2017). (DOI: 10.1016/j.eml.2017.04.001) abstract

Continuum thin-shell model of the anisotropic two-dimensional materials: Single-layer black phosphorus, S Xiong and GX Cao, EXTREME MECHANICS LETTERS, 15, 1-9 (2017). (DOI: 10.1016/j.eml.2017.03.003) abstract

Gaussian process emulation of an individual-based model simulation of microbial communities, OK Oyebamiji and DJ Wilkinson and PG Jayathilake and TP Curtis and SP Rushton and B Li and P Gupta, JOURNAL OF COMPUTATIONAL SCIENCE, 22, 69-84 (2017). (DOI: 10.1016/j.jocs.2017.08.006) abstract

Multiscale Methods for Fracture: A Review, PR Budarapu and T Rabczuk, JOURNAL OF THE INDIAN INSTITUTE OF SCIENCE, 97, 339-376 (2017). abstract

Numerical simulation of titanium dissolution in the aluminum melt and synthesis of an intermetallic compound, SP Kiselev and VP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 58, 895-903 (2017). (DOI: 10.1134/S0021894417050169) abstract

Mechanisms of near-surface structural evolution in nanocrystalline materials during sliding contact, ZL Pan and TJ Rupert, PHYSICAL REVIEW MATERIALS, 1, 043602 (2017). (DOI: 10.1103/PhysRevMaterials.1.043602) abstract

Pair correlation functions of strongly coupled two-temperature plasma, NR Shaffer and SK Tiwari and SD Baalrud, PHYSICS OF PLASMAS, 24, 092703 (2017). (DOI: 10.1063/1.4999185) abstract

Fluid breakup in carbon nanotubes: An explanation of ultrafast ion transport, X Gao and TS Zhao and ZG Li, PHYSICS OF FLUIDS, 29, 092003-1 (2017). (DOI: 10.1063/1.4990093) abstract

Solubility of amide functionalized single wall carbon nanotubes: A quantum mechanical study, MR Mananghaya and GN Santos and DN Yu, JOURNAL OF MOLECULAR LIQUIDS, 242, 1208-1214 (2017). (DOI: 10.1016/j.molliq.2017.07.107) abstract

Rheological behavior of ionic liquids: Analysis of the H-bond formation by molecular dynamics, EG Blanco-Diaz and EO Castrejon-Gonzalez and JFJ Alvarado and A Estrada-Baltazar and F Castillo-Borja, JOURNAL OF MOLECULAR LIQUIDS, 242, 265-271 (2017). (DOI: 10.1016/j.molliq.2017.06.128) abstract

Structural effects on dynamic and energetic properties of mixtures of ionic liquids and water, PB Sanchez and J Garcia and AAH Padua, JOURNAL OF MOLECULAR LIQUIDS, 242, 204-212 (2017). (DOI: 10.1016/j.molliq.2017.06.109) abstract

A molecular dynamics study on atomistic mechanisms of nano-scale cutting process of sapphire, WK Kim and BH Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 4353-4362 (2017). (DOI: 10.1007/s12206-017-0834-5) abstract

Investigation of melting at the uranium gamma phase by quantum and classical molecular dynamics methods, KP Migdal and PA Pokatashkin and AV Yanilkin, HIGH TEMPERATURE, 55, 711-717 (2017). (DOI: 10.1134/S0018151X17050121) abstract

Collective Molecular Mechanisms in the CH(3)NH(3)Pbl(3) Dissolution by Liquid Water, C Caddeo and MI Saba and S Meloni and A Filippetti and A Mattoni, ACS NANO, 11, 9183-9190 (2017). (DOI: 10.1021/acsnano.7b04116) abstract

Graphene Foam: Uniaxial Tension Behavior and Fracture Mode Based on a Mesoscopic Model, DX Pan and C Wang and TC Wang and YG Yao, ACS NANO, 11, 8988-8997 (2017). (DOI: 10.1021/acsnano.7b03474) abstract

Lightweight Hexagonal Boron Nitride Foam for CO2 Absorption, PS Owuor and OK Park and CF Woellner and AS Jalilov and S Susarla and J Joyner and S Ozden and L Duy and RV Salvatierra and R Vajtai and JM Tour and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 11, 8944-8952 (2017). (DOI: 10.1021/acsnano.7b03291) abstract

Bias-Controlled Optical Transitions in GaN/AlN Nanowire Heterostructures, J Mussener and P Hille and T Grieb and J Schormann and J Teubert and E Monroy and A Rosenauer and M Eickhoff, ACS NANO, 11, 8758-8767 (2017). (DOI: 10.1021/acsnano.7b02419) abstract

Vibrational analysis of single-layered silicon carbide nanosheets and single-walled silicon carbide nanotubes using nanoscale finite element method, R Ansari and S Rouhi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 231, 3455-3461 (2017). (DOI: 10.1177/0954406216645129) abstract

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study, QB Li and YT Xiao and XY Shi and SF Song, NANOMATERIALS, 7, 265 (2017). (DOI: 10.3390/nano7090265) abstract

Generalized Two-Temperature Model for Coupled Phonons in Nanosized Graphene, M An and QC Song and XX Yu and H Meng and DK Ma and RY Li and ZL Jin and BL Huang and N Yang, NANO LETTERS, 17, 5805-5810 (2017). (DOI: 10.1021/acs.nanolett.7b02926) abstract

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size, JM Rahm and P Erhart, NANO LETTERS, 17, 5775-5781 (2017). (DOI: 10.1021/acs.nanolett.7b02761) abstract

Transient Melting and Recrystallization of Semiconductor Nanocrystals Under Multiple Electron-Hole Pair Excitation, MS Kirschner and DC Hannah and BT Diroll and XY Zhang and MJ Wagner and D Hayes and AY Chang and CE Rowland and CM Lethiec and GC Schatz and LX Chen and RD Schaller, NANO LETTERS, 17, 5314-5320 (2017). (DOI: 10.1021/acs.nanolett.7b01705) abstract

Theory of Finite-Length Grain Boundaries of Controlled Misfit Angle in Two-Dimensional Materials, YX Wang and VH Crespi, NANO LETTERS, 17, 5297-5303 (2017). (DOI: 10.1021/acs.nanolett.7b01641) abstract

Effective geometric size and bond-loss effect in nanoelasticity of GaN nanowires, RJ Wang and CY Wang and YT Feng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 130, 267-273 (2017). (DOI: 10.1016/j.ijmecsci.2017.06.026) abstract

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom, M Schappals and A Mecklenfeld and L Kroger and V Botan and A Koster and S Stephan and EJ Garcia and G Rutkai and G Raabe and P Klein and K Leonhard and CW Glass and J Lenhard and J Vrabec and H Hasse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 4270-4280 (2017). (DOI: 10.1021/acs.jctc.7b00489) abstract

Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties, ZQ Zhang and QN Kang and S Wei and T Yun and GC Yan and KF Yan, ENERGY & FUELS, 31, 9094-9100 (2017). (DOI: 10.1021/acs.energyfuels.7b01350) abstract

Effect of Terminal Modification on the Molecular Assembly and Mechanical Properties of Protein-Based Block Copolymers, MM Jacobsen and OS Tokareva and D Ebrahimi and W Huang and SJ Ling and N Dinjaski and D Li and M Simon and C Staii and MJ Buehler and DL Kaplan and JY Wong, MACROMOLECULAR BIOSCIENCE, 17, 1700095 (2017). (DOI: 10.1002/mabi.201700095) abstract

Realistic representation of grain shapes in CFD-DEM simulations of sediment transport with a bonded-sphere approach, R Sun and H Xiao and HL Sun, ADVANCES IN WATER RESOURCES, 107, 421-438 (2017). (DOI: 10.1016/j.advwatres.2017.04.015) abstract

Calibration of nonlocal strain gradient shell model for buckling analysis of nanotubes using molecular dynamics simulations, F Mehralian and YT Beni and MK Zeverdejani, PHYSICA B-CONDENSED MATTER, 521, 102-111 (2017). (DOI: 10.1016/j.physb.2017.06.058) abstract

Size effect on brittle and ductile fracture of two-dimensional interlinked carbon nanotube network, YH Jing and NR Aluru, PHYSICA B-CONDENSED MATTER, 520, 82-88 (2017). (DOI: 10.1016/j.physb.2017.06.026) abstract

Atomistic modeling of out-of-plane deformation of a propagating Griffith crack in graphene, MAN Dewapriya and SA Meguid, ACTA MECHANICA, 228, 3063-3075 (2017). (DOI: 10.1007/s00707-017-1883-7) abstract

Fluid-driven metamorphism of the continental crust governed by nanoscale fluid flow, O Plumper and A Botan and C Los and Y Liu and A Malthe-Sorenssen and B Jamtveit, NATURE GEOSCIENCE, 10, 685-+ (2017). (DOI: 10.1038/NGEO3009) abstract

Shear-induced ordering and crystallization of jammed suspensions of soft particles glasses, F Khabaz and TF Liu and M Cloitre and RT Bonnecaze, PHYSICAL REVIEW FLUIDS, 2 (2017). (DOI: 10.1103/PhysRevFluids.2.093301) abstract

Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses Toward an Improved Understanding of the Structure, YT Yu and B Wang and MY Wang and G Sant and M Bauchy, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 8, 276-284 (2017). (DOI: 10.1111/ijag.12248) abstract

Effect of roughness on the layer-dependent friction of few-layer graphene, ZJ Ye and A Balkanci and A Martini and MZ Baykara, PHYSICAL REVIEW B, 96, 115401 (2017). (DOI: 10.1103/PhysRevB.96.115401) abstract

Contribution of Nb towards enhancement of glass forming ability and plasticity of Ni-Nb binary metallic glass, KV Reddy and S Pal, JOURNAL OF NON-CRYSTALLINE SOLIDS, 471, 243-250 (2017). (DOI: 10.1016/j.jnoncrysol.2017.06.007) abstract

Modeling the conformational change of oil contaminants on Al2O3 surface in aqueous solution: The effect of molecular weight, WK Xie and YZ Sun and HT Liu and HY Fu and YC Liang, JOURNAL OF MOLECULAR LIQUIDS, 241, 49-58 (2017). (DOI: 10.1016/j.molliq.2017.05.153) abstract

Shear and shuffling accomplishing polymorphic fcc gamma -> hcp epsilon -> bct alpha martensitic phase transformation, XS Yang and S Sun and HH Ruan and SQ Shi and TY Zhang, ACTA MATERIALIA, 136, 347-354 (2017). (DOI: 10.1016/j.actamat.2017.07.016) abstract

Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique, OA Restrepo and CS Becquart and F El-Mellouhi and O Bouhali and N Mousseau, ACTA MATERIALIA, 136, 303-314 (2017). (DOI: 10.1016/j.actamat.2017.07.009) abstract

Role of dislocation pile-ups in nucleation-controlled size-dependent strength of Fe nanowires, R Kositski and D Mordehai, ACTA MATERIALIA, 136, 190-201 (2017). (DOI: 10.1016/j.actamat.2017.06.057) abstract

A test of a phenomenological model of size dependent melting in Au nanoparticles, C Dai and P Saidi and H Song and Z Yao and MR Daymond and JJ Hoyt, ACTA MATERIALIA, 136, 11-20 (2017). (DOI: 10.1016/j.actamat.2017.06.052) abstract

Molecular dynamics simulation of irradiation damage of SiC/Gra/SiC composites, C Zhang and HZ Song and F Mao and CJ Wang and DQ Wang and FS Zhang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 406, 470-474 (2017). (DOI: 10.1016/j.nimb.2017.04.068) abstract

Role of graphene layers on the radiation resistance of copper-graphene nanocomposite: Inhibiting the expansion of thermal spike, H Huang and XB Tang and FD Chen and J Liu and D Chen, JOURNAL OF NUCLEAR MATERIALS, 493, 322-329 (2017). (DOI: 10.1016/j.jnucmat.2017.06.023) abstract

Fluctuation matching approach for elastic network model and structure- based model of biomacromolecules, CD Bope and DD Tong and XT Li and LY Lu, PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 128, 100-112 (2017). (DOI: 10.1016/j.pbiomolbio.2016.12.006) abstract

MoS2-graphene in-plane contact for high interfacial thermal conduction, XJ Liu and JF Gao and G Zhang and YW Zhang, NANO RESEARCH, 10, 2944-2953 (2017). (DOI: 10.1007/s12274-017-1504-8) abstract

Anomalous strain effect on the thermal conductivity of borophene: a reactive molecular dynamics study, B Mortazavi and MQ Le and T Rabczuk and LFC Pereira, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 93, 202-207 (2017). (DOI: 10.1016/j.physe.2017.06.012) abstract

Superior interfacial mechanical properties of boron nitride-carbon nanotube reinforced nanocomposites: A molecular dynamics study, J Zhang