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 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.

2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before


At the end of the year, papers published in 2021 that cite LAMMPS will be posted here.


Hierarchical Multiscale Approach for Modeling the Deformation and Failure of Epoxy-Based Polymer Matrix Composites, XW Wu and A Aramoon and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11928-11938 (2020). (DOI: 10.1021/acs.jpcb.0c07137) abstract

Modeling of Diffusion of Acetone in UiO-66, JJ Wardzala and JP Ruffley and I Goodenough and AM Schmidt and PB Shukla and X Wei and A Bagusetty and M De Souza and P Das and DJ Thompson and CJ Karwacki and CE Wilmer and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28469-28478 (2020). (DOI: 10.1021/acs.jpcc.0c07040) abstract

Adsorption behavior of thiophene on MoS2 under a microwave electric field via DFT and MD studies, TY Wang and H Shang and Q Zhang, CHEMICAL ENGINEERING SCIENCE, 228, 115950 (2020). (DOI: 10.1016/j.ces.2020.115950) abstract

Ductile Shape-Memory Polymer Composite with Enhanced Shape Recovery Ability, KY Peng and Y Zhao and S Shahab and R Mirzaeifar, ACS APPLIED MATERIALS & INTERFACES, 12, 58295-58300 (2020). (DOI: 10.1021/acsami.0c18413) abstract

Length effects on tensile behavior of Au-Ag heterostructured nanowires with the load on different ends: A molecular dynamics study, SY Luan and B Tang and Q Zhao and H Wan and ST Yu and CQ Gui and SJ Zhou, PHYSICS LETTERS A, 384, 126929 (2020). (DOI: 10.1016/j.physleta.2020.126929) abstract

Application of machine learning potentials to predict grain boundary properties in fcc elemental metals, T Nishiyama and A Seko and I Tanaka, PHYSICAL REVIEW MATERIALS, 4, 123607 (2020). (DOI: 10.1103/PhysRevMaterials.4.123607) abstract

Ion-specific interactions at calcite-brine interfaces: a nano-scale study of the surface charge development and preferential binding of polar hydrocarbons, MH Badizad and MM Koleini and HC Greenwell and S Ayatollahi and MH Ghazanfari and M Mohammadi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27999-28011 (2020). (DOI: 10.1039/d0cp04828c) abstract

Gruneisen parameters of bead-spring chains: MD simulation and theory, CS Stevenson and JG Curro and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 153, 244903 (2020). (DOI: 10.1063/5.0035451) abstract

Role of sessile disconnection dipoles in shear-coupled grain boundary migration, M Larranaga and F Mompiou and M Legros and N Combe, PHYSICAL REVIEW MATERIALS, 4, 123606 (2020). (DOI: 10.1103/PhysRevMaterials.4.123606) abstract

Water diffusion in carbon nanotubes: Interplay between confinement, surface deformation, and temperature, BHS Mendonca and P Ternes and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 153, 244504 (2020). (DOI: 10.1063/5.0031084) abstract

Equivalence between condensation and boiling in a Lennard-Jones fluid, I Sanchez-Burgos and PM de Hijes and P Rosales-Pelaez and C Vega and E Sanz, PHYSICAL REVIEW E, 102, 062609 (2020). (DOI: 10.1103/PhysRevE.102.062609) abstract

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics, K Chu and ME Foster and RB Sills and XW Zhou and T Zhu and DL McDowell, NPJ COMPUTATIONAL MATERIALS, 6, 179 (2020). (DOI: 10.1038/s41524-020-00452-x) abstract

Mechanical behavior of metallic glasses with pressure-promoted thermal rejuvenation, S Li and JC Zhang and ZD Sha, JOURNAL OF ALLOYS AND COMPOUNDS, 848, 156597 (2020). (DOI: 10.1016/j.jallcom.2020.156597) abstract

Fast Advective Water Flow Through Nanochannels in Clay Interlayers: Implications for Moisture Transport in Soils and Unconventional Oil/Gas Production, TA Ho and YF Wang and CFJ Colon and EN Coker, ACS APPLIED NANO MATERIALS, 3, 11897-11905 (2020). (DOI: 10.1021/acsanm.0c02464) abstract

Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field, N Nayir and YX Wang and S Shabnam and DR Hickey and LX Miao and XT Zhang and S Bachu and N Alem and J Redwing and VH Crespi and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28285-28297 (2020). (DOI: 10.1021/acs.jpcc.0c09155) abstract

Tuning the Structural Rigidity of Two-Dimensional Ruddlesden-Popper Perovskites through the Organic Cation, MB Fridriksson and N van der Meer and J de Haas and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 28201-28209 (2020). (DOI: 10.1021/acs.jpcc.0c08893) abstract

Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution, E Kritikos and A Giusti, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 10705-10716 (2020). (DOI: 10.1021/acs.jpca.0c08040) abstract

Oxygen Transport Routes in Ionomer Film on Polyhedral Platinum Nanoparticles, LH Fan and Y Wang and K Jiao, ACS NANO, 14, 17487-17495 (2020). (DOI: 10.1021/acsnano.0c07856) abstract

Stability of Lipid Coatings on Nanoparticle-Decorated Surfaces, P Patel and KP Santo and S Burgess and A Vishnyakov and AV Neimark, ACS NANO, 14, 17273-17284 (2020). (DOI: 10.1021/acsnano.0c07298) abstract

Predicted Confinement-Enhanced Stability and Extraordinary Mechanical Properties for Carbon Nanotube Wrapped Chains of Linear Carbon, EL Gao and RS Li and RH Baughman, ACS NANO, 14, 17071-17079 (2020). (DOI: 10.1021/acsnano.0c06602) abstract

Sliding Friction of Amorphous Asperities on Crystalline Substrates: Scaling with Contact Radius and Substrate Thickness, JM Monti and MO Robbins, ACS NANO, 14, 16997-17003 (2020). (DOI: 10.1021/acsnano.0c06241) abstract

Transport Phenomena in Nano/Molecular Confinements, M Nazari and A Davoodabadi and DZ Huang and TF Luo and H Ghasemi, ACS NANO, 14, 16348-16391 (2020). (DOI: 10.1021/acsnano.0c07372) abstract

Effect of Substrate on Structural Phase Transition in a Conducting Polymer during Ion Injection and Water Intake: A View from a Computational Microscope, S Ghosh and I Zozoulenko, ACS APPLIED ELECTRONIC MATERIALS, 2, 4034-4041 (2020). (DOI: 10.1021/acsaelm.0c00833) abstract

Decoupling Poly(3-alkylthiophenes)' Backbone and Side-Chain Conformation by Selective Deuteration and Neutron Scattering, ZQ Cao and ZF Li and S Zhang and L Galuska and TY Li and C Do and WJ Xia and KL Hong and XD Gu, MACROMOLECULES, 53, 11142-11152 (2020). (DOI: 10.1021/acs.macromol.0c02086) abstract

Strained Polymer Thermal Conductivity Enhancement Counteracted by Additional Off-Axis Strain, BF Donovan and RJ Warzoha and T Cosby and A Giri and AA Wilson and AJ Borgdorff and NT Vu and EA Patterson and EP Gorzkowski, MACROMOLECULES, 53, 11089-11097 (2020). (DOI: 10.1021/acs.macromol.0c01243) abstract

Friends, Foes, and Favorites: Relative Interactions Determine How Polymer Brushes Absorb Vapors of Binary Solvents, LA Smook and GCR van Eck and S de Beer, MACROMOLECULES, 53, 10898-10906 (2020). (DOI: 10.1021/acs.macromol.0c02228) abstract

Nanodroplets of Polymer Solutions on Solid Surfaces: Equilibrium Structures and Solvent Evaporation, VS Kravchenko and II Potemkin, MACROMOLECULES, 53, 10882-10897 (2020). (DOI: 10.1021/acs.macromol.0c02217) abstract

High-Temperature Sliding Friction Behavior of Amorphous Carbon Films: Molecular Dynamics Simulation, W Shao and ZJ Shi and LX Rao and SL Zhang and XL Xing and YF Zhou and QX Yang, LANGMUIR, 36, 15319-15330 (2020). (DOI: 10.1021/acs.langmuir.0c02765) abstract

Screening effect of monolayer van der Waals crystals on surface deicing: a molecular simulation study, Y Wang and YF Guo and WL Guo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27873-27881 (2020). (DOI: 10.1039/d0cp04656f) abstract

Specific ion effects control the thermoelastic behavior of nanolayered materials: the case of crystalline alkali-silica reaction products, T Honorio and OMC Tamouya and ZG Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27800-27810 (2020). (DOI: 10.1039/d0cp04955g) abstract

Interfacial and bulk properties of concentrated solutions of ammonium nitrate, S Mosallanejad and I Oluwoye and M Altarawneh and J Gore and BZ Dlugogorski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27698-27712 (2020). (DOI: 10.1039/d0cp04874g) abstract

The effects of contact atom distribution at the interface on the phonon transport, CH Liu and P Lu and ZZ Gu and JK Yang and YF Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27690-27697 (2020). (DOI: 10.1039/d0cp04784h) abstract

Complete equations of state for PETN and its products from atomistic simulations, OV Sergeev and AE Mukhanov and SA Murzov and AV Yanilkin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 27572-27580 (2020). (DOI: 10.1039/d0cp03648j) abstract

Phonon transport in antisite-substituted hexagonal boron nitride nanosheets: A molecular dynamics study, M Zhou and T Liang and BY Wu and JJ Liu and P Zhang, JOURNAL OF APPLIED PHYSICS, 128, 234304 (2020). (DOI: 10.1063/5.0025402) abstract

Effects of graft locations on dispersion behavior of polymer-grafted nanorods: A molecular dynamics simulation study, X Li and HL Kang and JX Shen, POLYMER, 211, 123077 (2020). (DOI: 10.1016/j.polymer.2020.123077) abstract

Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional, JH Xu and CY Zhang and LF Zhang and MH Chen and B Santra and XF Wu, PHYSICAL REVIEW B, 102, 214113 (2020). (DOI: 10.1103/PhysRevB.102.214113) abstract

Natural arrangement of AgCu bimetallic nanostructures through oleylamine reduction, RM Freire and J Rojas-Nunez and AL Elias-Arriaga and K Fujisawa and L Troncoso and JC Denardin and SE Baltazar, INORGANIC CHEMISTRY FRONTIERS, 7, 4902-4912 (2020). (DOI: 10.1039/d0qi00940g) abstract

Integration of 3D nanographene into mesoporous germanium, S Sauze and MR Aziziyan and P Brault and G Kolhatkar and A Ruediger and A Korinek and D Machon and R Ares and A Boucherif, NANOSCALE, 12 (2020). (DOI: 10.1039/d0nr04937a) abstract

Simulating selective binding of a biological template to a nanoscale architecture: a core concept of a clamp-based binding-pocket-favored N -terminal-domain assembly, LN Li and AM Belcher and DK Loke, NANOSCALE, 12, 24214-24227 (2020). (DOI: 10.1039/d0nr07320b) abstract

Unveiling the mechanism of structure-dependent thermal transport behavior in self-folded graphene film: a multiscale study, AR Wei and H Ye and Y Gao and FL Guo, NANOSCALE, 12, 24138-24145 (2020). (DOI: 10.1039/d0nr06877b) abstract

Microscopic insight into nanodiamond polymer composites: reinforcement, structural, and interaction properties, MH Wang and KX Zhang and DS Hou and P Wang, NANOSCALE, 12, 24107-24118 (2020). (DOI: 10.1039/d0nr07780a) abstract

Gamma-ray irradiation-induced oxidation and disproportionation at the amorphous SiO2/Si interfaces, DC Meng and M Lan and ZH Yang and SL Hu and GH Zhang and CH Liang and HR Zhan and J Liu and M Li and H Zhou and X Zuo and Y Song and SH Wei, JOURNAL OF MATERIALS CHEMISTRY C, 8, 17065-17073 (2020). (DOI: 10.1039/d0tc03942j) abstract

The microscopic origins of stretched exponential relaxation in two model glass-forming liquids as probed by simulations in the isoconfigurational ensemble, DD Vela and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 153, 234503 (2020). (DOI: 10.1063/5.0035609) abstract

Characterising the diffusion of biological nanoparticles on fluid and cross-linked membranes, VE Debets and LMC Janssen and A Saric, SOFT MATTER, 16, 10628-10639 (2020). (DOI: 10.1039/d0sm00712a) abstract

Coarse-grained simulation of the translational and rotational diffusion of globular proteins by dissipative particle dynamics, JC Wei and YW Liu and F Song, JOURNAL OF CHEMICAL PHYSICS, 153, 234902 (2020). (DOI: 10.1063/5.0025620) abstract

Hierarchical thermal transport in nanoconfined water, ZX Zhao and RF Zhou and CZ Sun, JOURNAL OF CHEMICAL PHYSICS, 153, 234701 (2020). (DOI: 10.1063/5.0030738) abstract

Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations, AM Sampaio and GFL Pereira and M Salanne and LJA Siqueira, ELECTROCHIMICA ACTA, 364, 137181 (2020). (DOI: 10.1016/j.electacta.2020.137181) abstract

Effect of carbon content on microstructure, hardness and wear resistance of CoCrFeMnNiCx high-entropy alloys, JK Xiao and H Tan and J Chen and A Martini and C Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 847, 156533 (2020). (DOI: 10.1016/j.jallcom.2020.156533) abstract

Training machine-learning potentials for crystal structure prediction using disordered structures, C Hong and JM Choi and W Jeong and S Kang and S Ju and K Lee and J Jung and Y Youn and S Han, PHYSICAL REVIEW B, 102, 224104 (2020). (DOI: 10.1103/PhysRevB.102.224104) abstract

Hierarchical morphologies in co-sputter deposited thin films, M Powers and B Derby and SN Manjunath and A Misra, PHYSICAL REVIEW MATERIALS, 4, 123801 (2020). (DOI: 10.1103/PhysRevMaterials.4.123801) abstract

Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study, B Meghwal and N Rampal and A Malani, ENERGY & FUELS, 34, 16023-16034 (2020). (DOI: 10.1021/acs.energyfuels.0c02921) abstract

Ultrasonic treatment of ultrafine-grained titanium, RT Murzaev and DV Bachurin and AA Mukhametgalina and MA Murzinova and AA Nazarov, PHYSICS LETTERS A, 384, 126906 (2020). (DOI: 10.1016/j.physleta.2020.126906) abstract

Exceptional in-plane and interfacial thermal transport in graphene/2D- SiC van der Waals heterostructures, MS Islam and I Mia and S Ahammed and C Stampfl and J Park, SCIENTIFIC REPORTS, 10, 22050 (2020). (DOI: 10.1038/s41598-020-78472-2) abstract

Influence of Missing Linker Defects on the Thermal Conductivity of Metal-Organic Framework HKUST-1, M Islamov and H Babaei and CE Wilmer, ACS APPLIED MATERIALS & INTERFACES, 12, 56172-56177 (2020). (DOI: 10.1021/acsami.0c16127) abstract

Mechanical and fracture properties of calcium silicate hydrate and calcium hydroxide composite from reactive molecular dynamics simulations, YZ Liang, CHEMICAL PHYSICS LETTERS, 761, 138117 (2020). (DOI: 10.1016/j.cplett.2020.138117) abstract

Effect of particle size on the thermal decomposition of nano epsilon- CL-20 by ReaxFF-lg molecular dynamics simulations, QB Han and WH Zhu, CHEMICAL PHYSICS LETTERS, 761, 138067 (2020). (DOI: 10.1016/j.cplett.2020.138067) abstract

Defining and Manipulating B Cell Immunodominance Hierarchies to Elicit Broadly Neutralizing Antibody Responses against Influenza Virus, A Amitai and M Sangesland and RM Barnes and D Rohrer and N Lonberg and D Lingwood and AK Chakraborty, CELL SYSTEMS, 11, 573-+ (2020). (DOI: 10.1016/j.cels.2020.09.005) abstract

Ionised graphene oxide membranes for seawater desalination, M Dahanayaka and B Liu and N Srikanth and K Zhou, DESALINATION, 496, 114637 (2020). (DOI: 10.1016/j.desal.2020.114637) abstract

Effect of Confinement on Capillary Phase Transition in Granular Aggregates, S Monfared and TT Zhou and JE Andrade and K Ioannidou and F Radja and FJ Ulm and RJM Pellenq, PHYSICAL REVIEW LETTERS, 125, 255501 (2020). (DOI: 10.1103/PhysRevLett.125.255501) abstract

In-depth lithium transportation mechanism and lithium intercalation study of BaLi2Ti6O14 anode material by atomistic simulations, QY Wang and FP Gu and YT Xie and MA Shui and J Shu, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 879, 114790 (2020). (DOI: 10.1016/j.jelechem.2020.114790) abstract

An investigation on the effects of nanoplastic particles on nanoporous graphene membrane desalination, W Toh and EYM Ang and TY Ng and RM Lin and ZS Liu, DESALINATION, 496, 114765 (2020). (DOI: 10.1016/j.desal.2020.114765) abstract

Insight into the Self-Insertion of a Protein Inside the Boron Nitride Nanotube, MZ Dehaghani and B Bagheri and A Nasiriasayesh and AH Mashhadzadeh and P Zarrintaj and N Rabiee and M Bagherzadeh and S Habibzadeh and O Abida and MR Saeb and HW Jang and M Shokouhimehr, ACS OMEGA, 5, 32051-32058 (2020). (DOI: 10.1021/acsomega.0c05080) abstract

Structural, vibrational, and magnetic properties of self-assembled CoPt nanoalloys embedded in SrTiO3, M Hennes and E Fonda and N Casaretto and J Buchwald and X Weng and G Patriarche and D Demaille and Y Zheng and F Vidal, PHYSICAL REVIEW MATERIALS, 4, 126001 (2020). (DOI: 10.1103/PhysRevMaterials.4.126001) abstract

Predicting the propensity for thermally activated beta events in metallic glasses via interpretable machine learning, Q Wang and J Ding and LF Zhang and E Podryabinkin and A Shapeev and E Ma, NPJ COMPUTATIONAL MATERIALS, 6, 194 (2020). (DOI: 10.1038/s41524-020-00467-4) abstract

Effect of the loading amount and arrangement of iodine chains on the interfacial thermal transport of carbon nanotubes: a molecular dynamics study, HY Zou and YH Feng and L Qiu and XX Zhang, RSC ADVANCES, 10, 44196-44204 (2020). (DOI: 10.1039/d0ra06870e) abstract

Effects of minor addition of Al and Ag elements on the atomic structure and mechanical property of ZrCu-based metallic glasses, K Liang and XG Zhang and JW Qiao and SP Pan and SD Feng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120385 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120385) abstract

Applicability of cutting theory to nanocutting of metallic glasses: Atomistic simulation, KE Avila and VH Vardanyan and IA Alhafez and M Zimmermann and B Kirsch and HM Urbassek, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120363 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120363) abstract

Multiscale investigations into the fracture toughness of SiC/graphene composites: Atomistic simulations and crack-bridging model, YC Wang and YB Zhu and ZZ He and HA Wu, CERAMICS INTERNATIONAL, 46, 29101-29110 (2020). (DOI: 10.1016/j.ceramint.2020.08.082) abstract

Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge, T Jarrin and A Jay and A Hemeryck and N Richard, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 485, 1-9 (2020). (DOI: 10.1016/j.nimb.2020.09.025) abstract

On the presence of nanoscale heterogeneity in Al70Ni15Co15 metallic glass under pressure, A Atila and M Kbirou and S Ouaskit and A Hasnaoui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 550, 120381 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120381) abstract

Multi-scale characterization and simulation of impact welding between immiscible Mg/steel alloys, JH Cheng and XH Hu and X Sun and A Vivek and G Daehn and D Cullen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 59, 149-163 (2020). (DOI: 10.1016/j.jmst.2020.04.049) abstract

Dynamic evolution of He bubble and its effects on void nucleation- growth and thermomechanical properties in the spallation of aluminum, TT Zhou and AM He and P Wang, JOURNAL OF NUCLEAR MATERIALS, 542, 152496 (2020). (DOI: 10.1016/j.jnucmat.2020.152496) abstract

Atomistic simulation of interaction between wedge disclination and self-interstitial atom in bcc tungsten, HX Xie and ZZ Mu and GH Lu and FX Yin, JOURNAL OF NUCLEAR MATERIALS, 542, 152460 (2020). (DOI: 10.1016/j.jnucmat.2020.152460) abstract

Atomic-scale mechanisms of He/V ratio effect on helium bubble hardening in iron for neutron irradiated F/M steels, JY Shi and X Liu and L Peng and JJ Huang and HB Sun and JG Li, JOURNAL OF NUCLEAR MATERIALS, 542, 152495 (2020). (DOI: 10.1016/j.jnucmat.2020.152495) abstract

Quantifying the impact of an electronic drag force on defect production from high-energy displacement cascades in alpha-zirconium, JF March- Rico and CM McSwain and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 542, 152539 (2020). (DOI: 10.1016/j.jnucmat.2020.152539) abstract

Synergistic effects of applied strain and cascade overlap on irradiation damage in BCC iron, K Lai and KM Li and HH Wen and Q Guo and B Wang and Y Zheng, JOURNAL OF NUCLEAR MATERIALS, 542, 152422 (2020). (DOI: 10.1016/j.jnucmat.2020.152422) abstract

Effects of minor alloying addition on He bubble formation in the irradiated FeCoNiCr-based high-entropy alloys, D Chen and SJ Zhao and JR Sun and PF Tai and YB Sheng and G Yeli and YL Zhao and SF Liu and WT Lin and W Kai and JJ Kai, JOURNAL OF NUCLEAR MATERIALS, 542, 152458 (2020). (DOI: 10.1016/j.jnucmat.2020.152458) abstract

A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions, YC Zhang and XD Liu and C Zhang and XC Lu, GEOCHIMICA ET COSMOCHIMICA ACTA, 291, 110-125 (2020). (DOI: 10.1016/j.gca.2019.12.022) abstract

Classical mechanical simulations of layer- and tunnel-structured manganese oxide minerals, AG Newton and KD Kwon, GEOCHIMICA ET COSMOCHIMICA ACTA, 291, 92-109 (2020). (DOI: 10.1016/j.gca.2020.04.034) abstract

Quasi-work-hardening at sites of shear band interactions in a Cu50Zr50 metallic glass, DP Wang and AD Wang and YC Hu and BA Sun and CT Liu, MATERIALS LETTERS, 281, 128655 (2020). (DOI: 10.1016/j.matlet.2020.128655) abstract

Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study, HY Wang and XY Gao and SM Chen and YM Li and ZW Wu and HP Ren, JOURNAL OF ALLOYS AND COMPOUNDS, 846, 156386 (2020). (DOI: 10.1016/j.jallcom.2020.156386) abstract

Two-Component Dynamics and the Liquidlike to Gaslike Crossover in Supercritical Water, PH Sun and JB Hastings and D Ishikawa and AQR Baron and G Monaco, PHYSICAL REVIEW LETTERS, 125, 256001 (2020). (DOI: 10.1103/PhysRevLett.125.256001) abstract

Tuning band gaps in twisted bilayer MoS2, YP Zhang and Z Zhan and F Guinea and JA Silva-Guillen and SJ Yuan, PHYSICAL REVIEW B, 102, 235418 (2020). (DOI: 10.1103/PhysRevB.102.235418) abstract

Molecular simulation and the collaborative computational projects, W Smith and M Guest and I Todorov and P Durham, EUROPEAN PHYSICAL JOURNAL H, 45, 259-343 (2020). (DOI: 10.1140/epjh/e2020-10034-9) abstract

Directional control of surface rolling molecules exploiting non-uniform heat-induced substrates, A Nemati and HN Pishkenari and A Meghdari and SS Ge, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 26887-26900 (2020). (DOI: 10.1039/d0cp04960c) abstract

Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene, NAMS Caturello and JFRV Silveira and JLF Da Silva, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 26865-26875 (2020). (DOI: 10.1039/d0cp04573j) abstract

Bottom-up coarse-grained models for external fields and interfaces, M DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 153, 224103 (2020). (DOI: 10.1063/5.0030103) abstract

Calculation of the detonation state of HN3 with quantum accuracy, CH Pham and RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL PHYSICS, 153, 224102 (2020). (DOI: 10.1063/5.0029011) abstract

Accelerating copolymer inverse design using monte carlo tree search, TK Patra and TD Loeffler and SKRS Sankaranarayanan, NANOSCALE, 12, 23653-23662 (2020). (DOI: 10.1039/d0nr06091g) abstract

Chiral-filament self-assembly on curved manifolds, S Rode and J Elgeti and G Gompper, SOFT MATTER, 16, 10548-10557 (2020). (DOI: 10.1039/d0sm01339k) abstract

Synergistic effect in improving the electrical conductivity in polymer nanocomposites by mixing spherical and rod-shaped fillers, F Qu and W Sun and B Li and FZ Li and YY Gao and XY Zhao and LQ Zhang, SOFT MATTER, 16, 10454-10462 (2020). (DOI: 10.1039/d0sm00993h) abstract

Learning grain boundary segregation energy spectra in polycrystals, M Wagih and PM Larsen and CA Schuh, NATURE COMMUNICATIONS, 11, 6376 (2020). (DOI: 10.1038/s41467-020-20083-6) abstract

Out-of-equilibrium Monte Carlo simulations of a classical gas with Bose-Einstein statistics, MD Martinez and M Giuliano and M Hoyuelos, PHYSICAL REVIEW E, 102, 062125 (2020). (DOI: 10.1103/PhysRevE.102.062125) abstract

Thermal conductivity and interfacial thermal resistance in the heterostructure of silicon/amorphous silicon dioxide: the strain and temperature effect, HQ Gu and JH Wang and XY Wei and HR Wang and ZB Li, NANOTECHNOLOGY, 31, 505703 (2020). (DOI: 10.1088/1361-6528/abb504) abstract

Designing Surface Charge Patterns for Shape Control of Deformable Nanoparticles, NE Brunk and JCS Kadupitiya and V Jadhao, PHYSICAL REVIEW LETTERS, 125, 248001 (2020). (DOI: 10.1103/PhysRevLett.125.248001) abstract

Prismatic Slip in Magnesium, M Stricker and WA Curtin, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27230-27240 (2020). (DOI: 10.1021/acs.jpcc.0c09665) abstract

Size and Crystal Orientation-Dependent Thermal Behaviors of ZnO Nanobelts, NN Song and RX Chen and YC Yang and XD Li, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27222-27229 (2020). (DOI: 10.1021/acs.jpcc.0c09571) abstract

Structural Changes in Hairy Nanoparticles-Insights from Molecular Simulations, T Staszewski, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 27118-27129 (2020). (DOI: 10.1021/acs.jpcc.0c07775) abstract

Graphene Oxide Membranes for Water Isotope Filtration: Insight at the Nano- and Microscale, P Saidi and LK Beland and MR Daymond, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 26864-26873 (2020). (DOI: 10.1021/acs.jpcc.0c08817) abstract

Modification of lipid membrane compressibility induced by an electric field, KR Prathyusha and I Pagonabarraga and PBS Kumar, PHYSICAL REVIEW E, 102, 062413 (2020). (DOI: 10.1103/PhysRevE.102.062413) abstract

Bulk Metallic Glasses' Response to Oscillatory Stress Is Governed by the Topography of the Energy Landscape, LW Tang and G Ma and H Liu and W Zhou and M Bauchy, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 11294-11298 (2020). (DOI: 10.1021/acs.jpcb.0c08794) abstract

Derivative Properties Data for Hydrogen-Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field, RAC Bartolomeu and JT Lopes and MBM Spera and LFM Franco, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 5735-5742 (2020). (DOI: 10.1021/acs.jced.0c00699) abstract

Abrasive mechanisms and interfacial mechanics of amorphous silicon carbide thin films in chemical-mechanical planarization, VT Nguyen and TH Fang, JOURNAL OF ALLOYS AND COMPOUNDS, 845, 156100 (2020). (DOI: 10.1016/j.jallcom.2020.156100) abstract

Net Unidirectional Fluid Transport in Locally Heated Nanochannel by Thermo-osmosis, X Wang and MC Liu and DW Jing and A Mohamad and O Prezhdo, NANO LETTERS, 20, 8965-8971 (2020). (DOI: 10.1021/acs.nanolett.0c04331) abstract

( )Ionic Conduction through Reaction Products at the Electrolyte- Electrode Interface in All-Solid-State Li+ Batteries, CH Wang and K Aoyagi and M Aykol and T Mueller, ACS APPLIED MATERIALS & INTERFACES, 12, 55510-55519 (2020). (DOI: 10.1021/acsami.0c17285) abstract

Atomic Dislocations and Bond Rupture Govern Dissolution Enhancement under Acoustic Stimulation, LW Tang and SQ Dong and R Arnold and EC La Plante and JC Vega-Vila and D Prentice and K Ellison and A Kumar and N Neithalath and D Simonetti and G Sant and M Bauchy, ACS APPLIED MATERIALS & INTERFACES, 12, 55399-55410 (2020). (DOI: 10.1021/acsami.0c16424) abstract

Moisture Ingress at the Molecular Scale in Hygrothermal Aging of Fiber- Epoxy Interfaces, F Vukovic and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 12, 55278-55289 (2020). (DOI: 10.1021/acsami.0c17027) abstract

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories, YQ Cheng and AI Kolesnikov and AJ Ramirez-Cuesta, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7702-7708 (2020). (DOI: 10.1021/acs.jctc.0c00937) abstract

Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations, A Hogan and B Space, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7632-7644 (2020). (DOI: 10.1021/acs.jctc.0c00837) abstract

Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy, C Liu and J Zhao and ZZ Yang and DX Zhao, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7618-7631 (2020). (DOI: 10.1021/acs.jctc.0c00808) abstract

Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent-Lithium-Salt Systems in Lithium-Oxygen Batteries, E Crabb and A France-Lanord and G Leverick and R Stephens and Y Shao-Horn and JC Grossman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7255-7266 (2020). (DOI: 10.1021/acs.jctc.0c00833) abstract

A Thermodynamically Inspired Method for Quantifying Phase Transitions in Polymeric Liquids with Application to Flow-Induced Crystallization of a Polyethylene Melt, MHN Sefiddashti and BJ Edwards and B Khomami, MACROMOLECULES, 53, 10487-10502 (2020). (DOI: 10.1021/acs.macromol.0c02144) abstract

Conformational Scaling Relations of Two-Dimensional Macromolecular Graphene Oxide in Solution, P Li and SJ Wang and FX Meng and Y Wang and F Guo and S Rajendran and C Gao and ZP Xu and Z Xu, MACROMOLECULES, 53, 10421-10430 (2020). (DOI: 10.1021/acs.macromol.0c01425) abstract

Effects of the Interfacial Modeling Approach on Equilibrium Calculations of Slip Length for Nanoconfined Water in Carbon Slits, LE Paniagua-Guerra and CU Gonzalez-Valle and B Ramos-Alvarado, LANGMUIR, 36, 14772-14781 (2020). (DOI: 10.1021/acs.langmuir.0c02718) abstract

Solvent-Mediated Forces between Ellipsoidal Nanoparticles Adsorbed at Liquid-Vapor Interfaces, O Galteland and F Bresme and B Hafskjold, LANGMUIR, 36, 14530-14538 (2020). (DOI: 10.1021/acs.langmuir.0c02243) abstract

Assembly of Linked Nanocrystal Colloids by Reversible Covalent Bonds, MN Dominguez and MP Howard and JM Maier and SA Valenzuela and ZM Sherman and JF Reuther and LC Reimnitz and J Kang and SH Cho and SL Gibbs and AK Menta and DL Zhuang and A van der Stok and SJ Kline and EV Anslyn and TM Truskett and DJ Milliron, CHEMISTRY OF MATERIALS, 32, 10235-10245 (2020). (DOI: 10.1021/acs.chemmater.0c04151) abstract

Coarse-Grained Simulation of the Adsorption of Water on Au(111) Surfaces Using a Modified Stillinger-Weber Potential, G Ripani and A Flachmuller and C Peter and A Palleschi, ACS OMEGA, 5, 31055-31059 (2020). (DOI: 10.1021/acsomega.0c04071) abstract

Elucidating the constitutive relationship of calcium-silicate-hydrate gel using high throughput reactive molecular simulations and machine learning, GA Lyngdoh and HWX Li and M Zaki and NMA Krishnan and S Das, SCIENTIFIC REPORTS, 10, 21336 (2020). (DOI: 10.1038/s41598-020-78368-1) abstract

Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides, D Stamberga and MR Healy and VS Bryantsev and C Albisser and Y Karslyan and B Reinhart and A Paulenova and M Foster and I Popovs and K Lyon and BA Moyer and Santa Jansone-Popova, INORGANIC CHEMISTRY, 59, 17620-17630 (2020). (DOI: 10.1021/acs.inorgchem.0c02861) abstract

Tunability of multiple ultraflat bands and effect of spin-orbit coupling in twisted bilayer transition metal dichalcogenides, Z Zhan and YP Zhang and PF Lv and HX Zhong and GD Yu and F Guinea and JA Silva- Guillen and SJ Yuan, PHYSICAL REVIEW B, 102, 241106 (2020). (DOI: 10.1103/PhysRevB.102.241106) abstract

Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria, V Khanna and MF Doherty and B Peters, JOURNAL OF CHEMICAL PHYSICS, 153, 214504 (2020). (DOI: 10.1063/5.0025844) abstract

Reaction front propagation in nanocrystalline Ni/Al composites: A molecular dynamics study, O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 128, 215301 (2020). (DOI: 10.1063/5.0028054) abstract

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides, HM Wang and RS DeFever and Y Zhang and F Wu and S Roy and VS Bryantsev and CJ Margulis and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 153, 214502 (2020). (DOI: 10.1063/5.0023225) abstract

Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics, LG Lascane and EF Oliveira and DS Galvao and A Batagin, EUROPEAN POLYMER JOURNAL, 141, 110085 (2020). (DOI: 10.1016/j.eurpolymj.2020.110085) abstract

Energetic potential of hexogen constructed by machine learning, PJ Wang and JY Fan and Y Su and JJ Zhao, ACTA PHYSICA SINICA, 69, 238702 (2020). (DOI: 10.7498/aps.69.20200690) abstract

Theoretical and experimental studies of pyranopyrazoles and their tribological compatibility with a borate ester, Kavita and J Kuntail and DK Verma and B Kumar and AK Singh and N Shukla and I Sinha and RB Rastogi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 606, 125497 (2020). (DOI: 10.1016/j.colsurfa.2020.125497) abstract

Novel structural motifs: Chiral AgCu nanoalloys with chiral Cu core, M Settem, JOURNAL OF ALLOYS AND COMPOUNDS, 844, 155816 (2020). (DOI: 10.1016/j.jallcom.2020.155816) abstract

Optoelectronic properties of confined water in angstrom-scale slits, S Shekarforoush and H Jalali and M Yagmurcukardes and MV Milosevic and M Neek-Amal, PHYSICAL REVIEW B, 102, 235406 (2020). (DOI: 10.1103/PhysRevB.102.235406) abstract

Viscosity and Structure of Water and Ethanol within GO Nanochannels: A Molecular Simulation Study, YK Chen and ZJ Xu and M Zhan and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 10961-10970 (2020). (DOI: 10.1021/acs.jpcb.0c07147) abstract

Thermal conductivity of three-dimensional metallic carbon nanostructures (T6) with boron and nitrogen dopant, S Ajori and SH Boroushak and R Ansari, EUROPEAN PHYSICAL JOURNAL D, 74, 238 (2020). (DOI: 10.1140/epjd/e2020-10287-0) abstract

Viscosity of the magnetized strongly coupled one-component plasma, B Scheiner and SD Baalrud, PHYSICAL REVIEW E, 102, 063202 (2020). (DOI: 10.1103/PhysRevE.102.063202) abstract

Kinetics of Crystallization and Orientational Ordering in Dipolar Particle Systems, XQ Xu and BB Laird and JJ Hoyt and M Asta and Y Yang, CRYSTAL GROWTH & DESIGN, 20, 7862-7873 (2020). (DOI: 10.1021/acs.cgd.0c01152) abstract

beta -> delta phase transition and initial decomposition of HMX nanoparticle from reactive molecular dynamics simulations, SM Zhu and WH Zhu, JOURNAL OF NANOPARTICLE RESEARCH, 22, 362 (2020). (DOI: 10.1007/s11051-020-05099-9) abstract

Three-Dimensional Atomic Structure of Grain Boundaries Resolved by Atomic-Resolution Electron Tomography, CY Wang and HC Duan and CJ Chen and P Wu and DQ Qi and HQ Ye and HJ Jin and HLL Xin and K Du, MATTER, 3, 1999-2011 (2020). (DOI: 10.1016/j.matt.2020.09.003) abstract

Study on the influence of anisotropy of ZnGeP2 single crystal on its surface cutting quality, ZH Cao and H Yang and SL Sun and YH Liu and M Zhang and XJ Dai, OPTICAL MATERIALS, 110, 110383 (2020). (DOI: 10.1016/j.optmat.2020.110383) abstract

Molecular dynamics simulations of separator-cathode interfacial thermal transport in a Li-ion cell, A Dhakane and V Varshney and J Liu and H Heinz and A Jain, SURFACES AND INTERFACES, 21, 100674 (2020). (DOI: 10.1016/j.surfin.2020.100674) abstract

Influence of Surface Curvature on Silicon Sputtering by Low-Energy Ar Ions, AA Sycheva, TECHNICAL PHYSICS LETTERS, 46, 1184-1187 (2020). (DOI: 10.1134/S1063785020120135) abstract

Anisotropy of elastic wave velocity influenced by particle shape and fabric anisotropy under K-0 condition, M Otsubo and JM Liu and Y Kawaguchi and TT Dutta and R Kuwano, COMPUTERS AND GEOTECHNICS, 128, 103775 (2020). (DOI: 10.1016/j.compgeo.2020.103775) abstract

Microstructure and mechanical properties of (TiB plus TiC)/Ti composites fabricated in situ via selective laser melting of Ti and B4C powders, C Han and R Babicheva and JDQ Chua and U Ramamurty and SB Tor and CN Sun and K Zhou, ADDITIVE MANUFACTURING, 36, 101466 (2020). (DOI: 10.1016/j.addma.2020.101466) abstract

Unbound Natural Organic Matter Competes with Nanoparticles for Internalization Receptors During Cell Uptake, YT Zhao and S Yan and B Huang and LY Yang and HM Ding and P Wang and AJ Miao, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 54, 15215-15224 (2020). (DOI: 10.1021/acs.est.0c03950) abstract

Cavitation Mean Expectation Time in a Stretched Lennard-Jones Fluid under Confinement, M Pellegrin and Y Bouret and F Celestini and X Noblin, LANGMUIR, 36, 14181-14188 (2020). (DOI: 10.1021/acs.langmuir.0c01886) abstract

Molecular-Scale Considerations of Enhanced Oil Recovery in Shale, M Mehana and QJ Kang and H Viswanathan, ENERGIES, 13, 6619 (2020). (DOI: 10.3390/en13246619) abstract

First principles molecular dynamics investigation on the water-ion interaction: A case of diluted CsI solution, Y Ding, CHEMICAL PHYSICS LETTERS, 760, 137996 (2020). (DOI: 10.1016/j.cplett.2020.137996) abstract

Role of pore geometry in gas separation using nanoporous graphene - A study in contrast between equilibrium and non-equilibrium cases, R Arjun and B Raghavan and T Gupta, CHEMICAL PHYSICS LETTERS, 760, 137971 (2020). (DOI: 10.1016/j.cplett.2020.137971) abstract

The Effects of Hydrogen Distribution on the Elastic Properties and Hydrogen-Induced Hardening and Softening of alpha-Fe, Z Wang and XM Shi and XS Yang and ZH Liu and SQ Shi and XQ Ma, APPLIED SCIENCES-BASEL, 10, 8958 (2020). (DOI: 10.3390/app10248958) abstract

Thermal kinetic and mechanical behaviors of pressure-assisted Cu nanoparticles sintering: A molecular dynamics study, D Hu and Z Cui and JJ Fan and XJ Fan and GQ Zhang, RESULTS IN PHYSICS, 19, 103486 (2020). (DOI: 10.1016/j.rinp.2020.103486) abstract

Understanding the influences of Mg doping on the physical properties of SrMoO3 perovskite, KM Hossain and MZ Hasan and ML Ali, RESULTS IN PHYSICS, 19, 103337 (2020). (DOI: 10.1016/j.rinp.2020.103337) abstract

Machine Learning-Assisted High-Throughput Molecular Dynamics Simulation of High-Mechanical Performance Carbon Nanotube Structure, Y Xiang and K Shimoyama and K Shirasu and G Yamamoto, NANOMATERIALS, 10, 2459 (2020). (DOI: 10.3390/nano10122459) abstract

Molecular Dynamics Simulations of Ion Drift in Nanochannel Water Flow, F Sofos and T Karakasidis and IE Sarris, NANOMATERIALS, 10, 2373 (2020). (DOI: 10.3390/nano10122373) abstract

A Legendre-Fenchel Transform for Molecular Stretching Energies, E Bering and D Bedeaux and S Kjelstrup and A de Wijn and I Latella and JM Rubi, NANOMATERIALS, 10, 2355 (2020). (DOI: 10.3390/nano10122355) abstract

Research paper Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation, LY Zhao and Y Liu, MECHANICS OF MATERIALS, 151, 103615 (2020). (DOI: 10.1016/j.mechmat.2020.103615) abstract

Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation, LY Zhao and Y Liu, MECHANICS OF MATERIALS, 151 (2020). abstract

Mechanical behavior of tetragonal zirconia nanopillars subjected to uniaxial loading: A molecular dynamics study, JC Zhang and M Zhang and L Deng and JS Jin and P Gong and XY Wang, MECHANICS OF MATERIALS, 151, 103666 (2020). (DOI: 10.1016/j.mechmat.2020.103666) abstract

Toughening alpha-Ti by dislocation-induced phase transformation at crack tips, H Zhang and XQ Ou and S Ni and M Song, MECHANICS OF MATERIALS, 151, 103629 (2020). (DOI: 10.1016/j.mechmat.2020.103629) abstract

Enhancing mechanism of interfacial metal element on the thermal transport across Cu-graphene interfaces revealed by molecular dynamics simulations, X Wang and XL Wang and Z Wang and YL Guo and YP Wang, MATERIALS TODAY COMMUNICATIONS, 25, 101431 (2020). (DOI: 10.1016/j.mtcomm.2020.101431) abstract

Effect of external electric field on hydrogen-related defect in amorphous silica, R Wang and G Li and N Yang and AM He and SQ Duan and WD Chu, MATERIALS TODAY COMMUNICATIONS, 25, 101631 (2020). (DOI: 10.1016/j.mtcomm.2020.101631) abstract

Molecular dynamics simulations of brittle to ductile transition in failure mechanism of silicon nitride nanoporous membranes, AK Shargh and GR Madejski and JL McGrath and N Abdolrahim, MATERIALS TODAY COMMUNICATIONS, 25, 101657 (2020). (DOI: 10.1016/j.mtcomm.2020.101657) abstract

Molecular dynamics simulation on deformation behavior of DLC films based on gamma-Fe/CrN matrix, W Shao and ZJ Shi and LX Rao and XL Xing and YF Zhou and QX Yang, MATERIALS TODAY COMMUNICATIONS, 25, 101460 (2020). (DOI: 10.1016/j.mtcomm.2020.101460) abstract

Surface generation mechanism of monocrystalline materials under arbitrary crystal orientations in nanoscale cutting, H Liu and YB Guo and PY Zhao, MATERIALS TODAY COMMUNICATIONS, 25, 101505 (2020). (DOI: 10.1016/j.mtcomm.2020.101505) abstract

Study on micro-crack propagation behavior of single-crystal alpha-Ti under shear stress based on molecular dynamics, JY Li and LG Dong and X Zang and XM Zhang and WH Zhao and F Wang, MATERIALS TODAY COMMUNICATIONS, 25, 101622 (2020). (DOI: 10.1016/j.mtcomm.2020.101622) abstract

Effect of decomposition of chemically precipitated Al(OH)(3) on nano silicon carbide experimental and reaxff molecular dynamic study, G Erdogan, MATERIALS TODAY COMMUNICATIONS, 25, 101683 (2020). (DOI: 10.1016/j.mtcomm.2020.101683) abstract

The Effects of Grain Boundary Misorientation on the Mechanical Properties and Mechanism of Plastic Deformation of Ni/Ni3Al: A Molecular Dynamics Study, J Ding and SL Zhang and Q Tong and LS Wang and X Huang and K Song and SQ Lu, MATERIALS, 13, 5715 (2020). (DOI: 10.3390/ma13245715) abstract

Nanoscale Stick-Slip Behavior of Na-Montmorillonite Clay, B Abbasi and B Muhunthan and I Salehinia and HM Zbib, JOURNAL OF ENGINEERING MECHANICS, 146, 04020138 (2020). (DOI: 10.1061/(ASCE)EM.1943-7889.0001881) abstract

Elastic Coefficients of beta-HMX as Functions of Pressure and Temperature from Molecular Dynamics, A Pereverzev and T Sewell, CRYSTALS, 10, 1123 (2020). (DOI: 10.3390/cryst10121123) abstract

Accuracy of Machine Learning Potential for Predictions of Multiple- Target Physical Properties*, YL Ouyang and ZW Zhang and CQ Yu and J He and G Yan and J Chen, CHINESE PHYSICS LETTERS, 37, 126301 (2020). (DOI: 10.1088/0256-307X/37/12/126301) abstract

Molecular dynamics simulation of cavitation in a Lennard-Jones liquid at negative pressures, VG Baidakov and KR Protsenko, CHEMICAL PHYSICS LETTERS, 760, 138030 (2020). (DOI: 10.1016/j.cplett.2020.138030) abstract

Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches, PR Puentes and MC Henao and CE Torres and SC Gomez and LA Gomez and JC Burgos and P Arbelaez and JF Osma and C Munoz-Camargo and LH Reyes and JC Cruz, ANTIBIOTICS-BASEL, 9, 854 (2020). (DOI: 10.3390/antibiotics9120854) abstract

Influence of Diamond-Like Carbon Coating on the Channel Deformation of Injection-Molded Microfluidic Chips during the Demolding Process, YL Wang and BY Jiang and MY Zhou and JC Chen and C Weng, POLYMERS, 12, 2914 (2020). (DOI: 10.3390/polym12122914) abstract

Scaling Theory of a Polymer Ejecting from a Cavity into a Semi-Space, PY Hsiao, POLYMERS, 12, 3014 (2020). (DOI: 10.3390/polym12123014) abstract

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence, M Weiss and M Brehm, MOLECULES, 25, 5861 (2020). (DOI: 10.3390/molecules25245861) abstract

Evolution of shear wave velocity during triaxial compression, TT Dutta and M Otsubo and R Kuwano and C O'Sullivan, SOILS AND FOUNDATIONS, 60, 1357-1370 (2020). (DOI: 10.1016/j.sandf.2020.07.008) abstract

Interdependent Linear Complexion Structure and Dislocation Mechanics in Fe-Ni, V Turlo and TJ Rupert, CRYSTALS, 10, 1128 (2020). (DOI: 10.3390/cryst10121128) abstract

Nano-scale simulation of oil-water-nanosilica-rock system: Wettability and rheological properties alteration using charged nanoparticles, JS Yekshaveh and A Jafari and Z Tohidi and RP Salehi, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 195, 107724 (2020). (DOI: 10.1016/j.petrol.2020.107724) abstract

Nature-inspired design: p- toluenesulfonic acid-assisted hydrothermally engineered wood for solar steam generation, XQ Zhang and LT Yang and B Dang and JB Tao and SJ Li and SL Zhao and W Li and J Li and ZJ Chen and SX Liu, NANO ENERGY, 78, 105322 (2020). (DOI: 10.1016/j.nanoen.2020.105322) abstract

Molecular dynamics study of the nanoscale boiling heat transfer process on nanostructured surfaces, HQ Liu and S Ahmad and JT Chen and JY Zhao, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 119, 104963 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104963) abstract

A molecular dynamics study of surface wettability effects on heterogeneous bubble nucleation, Y Li and WJ Zhou and YH Zhang and BJ Qi and JJ Wei, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 119, 104991 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104991) abstract

Effects of functional groups and anion size on the charging mechanisms in layered electrode materials, K Xu and C Merlet and ZF Lin and H Shao and PL Taberna and L Miao and JJ Jiang and JX Zhu and P Simon, ENERGY STORAGE MATERIALS, 33, 460-469 (2020). (DOI: 10.1016/j.ensm.2020.08.030) abstract

Physical origin of glass formation from multicomponent systems, YC Hu and H Tanaka, SCIENCE ADVANCES, 6, eabd2928 (2020). (DOI: 10.1126/sciadv.abd2928) abstract

Horizons of modern molecular dynamics simulation in digitalized solid freeform fabrication with advanced materials, S Goel and M Knaggs and G Goel and XW Zhou and HM Upadhyaya and VK Thakur and V Kumar and G Bizarri and A Tiwari and A Murphy and A Stukowski and A Matthews, MATERIALS TODAY CHEMISTRY, 18, 100356 (2020). (DOI: 10.1016/j.mtchem.2020.100356) abstract

Wrapping and unwrapping an indicaxanthin molecule: A computational approach, A Grassi and GM Lombardo and F Punzo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1191, 113028 (2020). (DOI: 10.1016/j.comptc.2020.113028) abstract

Architecting neonicotinoid-scavenging nanocomposite hydrogels for environmental remediation, A Alammar and SH Park and I Ibrahim and D Arun and T Holtzl and LF Dumee and HN Lim and G Szekely, APPLIED MATERIALS TODAY, 21, 100878 (2020). (DOI: 10.1016/j.apmt.2020.100878) abstract

Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys, RK Koju and Y Mishin, ACTA MATERIALIA, 201, 596-603 (2020). (DOI: 10.1016/j.actamat.2020.10.029) abstract

The influence of alloying in stabilizing a faceted grain boundary structure, JL Priedeman and GB Thompson, ACTA MATERIALIA, 201, 329-340 (2020). (DOI: 10.1016/j.actamat.2020.10.085) abstract

Hydrogen clustering in bcc metals: Atomic origin and strong stress anisotropy, J Hou and XS Kong and CS Liu and J Song, ACTA MATERIALIA, 201, 23-35 (2020). (DOI: 10.1016/j.actamat.2020.09.048) abstract

Non-local cooperative atomic motions that govern dissipation in amorphous tantala unveiled by dynamical mechanical spectroscopy, F Puosi and F Fidecaro and S Capaccioli and D Pisignano and D Leporini, ACTA MATERIALIA, 201, 1-6 (2020). (DOI: 10.1016/j.actamat.2020.09.054) abstract

Organic monolayers disrupt plastic flow in metals, T Sugihara and A Udupa and K Viswanathan and JM Davis and S Chandrasekar, SCIENCE ADVANCES, 6, eabc8900 (2020). (DOI: 10.1126/sciadv.abc8900) abstract

Femtosecond quantification of void evolution during rapid material failure, J Coakley and A Higginbotham and D McGonegle and J Ilavsky and TD Swinburne and JS Wark and KM Rahman and VA Vorontsov and D Dye and TJ Lane and S Boutet and J Koglin and J Robinson and D Milathianaki, SCIENCE ADVANCES, 6, eabb4434 (2020). (DOI: 10.1126/sciadv.abb4434) abstract

Photoluminescence and structural similarity of crystals with oxide- fluoride stacking structure and oxyfluoride glass, K Shinozaki and S Sukenaga and K Ohara, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 128, 1030-1037 (2020). (DOI: 10.2109/jcersj2.20168) abstract

An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses, D Sopu and F Moitzi and N Mousseau and J Eckert, APPLIED MATERIALS TODAY, 21, 100828 (2020). (DOI: 10.1016/j.apmt.2020.100828) abstract

Insight in to the defect model, Li+ diffusion mechanism and doping level dependency of Li+ doping BPO4 by first principles and molecular dynamics method, YT Xie and QY Wang and FP Gu and M Shui and J Shu, SOLID STATE IONICS, 357, 115465 (2020). (DOI: 10.1016/j.ssi.2020.115465) abstract

Computational investigation of silicene/nickel anode for lithium-ion battery, AY Galashev, SOLID STATE IONICS, 357, 115463 (2020). (DOI: 10.1016/j.ssi.2020.115463) abstract

Ultrahigh-resolution scanning microwave impedance microscopy of moire lattices and superstructures, K Lee and MIB Utama and S Kahn and A Samudralas and N Lecontes and BR Yang and SP Wang and K Watanabe and T Taniguchi and MVP Altoe and GY Zhang and A Weber-Bargioni and M Crommie and PD Ashby and J June and F Wang and A Zettl, SCIENCE ADVANCES, 6, eabd1919 (2020). (DOI: 10.1126/sciadv.abd1919) abstract

Vortex formation in a strongly coupled dusty plasma flow past an obstacle, Y Bailung and B Chutia and T Deka and A Boruah and SK Sharma and S Kumar and J Chutia and Y Nakamura and H Bailung, PHYSICS OF PLASMAS, 27, 123702 (2020). (DOI: 10.1063/5.0022356) abstract

Reduction of interfacial thermal resistance of overlapped graphene by bonding carbon chains*, YW Huang and WT Feng and XX Yu and CC Deng and N Yang, CHINESE PHYSICS B, 29, 126303 (2020). (DOI: 10.1088/1674-1056/abc677) abstract

Landslide hazard assessment by smoothed particle hydrodynamics with spatially variable soil properties and statistical rainfall distribution, H Mori and XY Chen and YF Leung and D Shimokawa and MK Lo, CANADIAN GEOTECHNICAL JOURNAL, 57, 1953-1969 (2020). (DOI: 10.1139/cgj-2019-0601) abstract

Characterization of irradiation-induced novel voids in alpha-quartz, N Okada and T Ohkubo and I Maruyama and K Murakami and K Suzuki, AIP ADVANCES, 10, 125212 (2020). (DOI: 10.1063/5.0029299) abstract

Ionic structure and decay length in highly concentrated confined electrolytes, N Anousheh and FJ Solis and V Jadhao, AIP ADVANCES, 10, 125312 (2020). (DOI: 10.1063/5.0028003) abstract

Deformation nanomechanics and dislocation quantification at the atomic scale in nanocrystalline magnesium, MS Hasan and R Lee and WW Xu, JOURNAL OF MAGNESIUM AND ALLOYS, 8, 1296-1303 (2020). (DOI: 10.1016/j.jma.2020.08.014) abstract

10(1)over-bar2 twinning nucleation in magnesium assisted by alternative sweeping of partial dislocations via an intermediate precursor, Z Zhang and JH Peng and JA Huang and P Guo and Z Liu and SC Song and Y Wang, JOURNAL OF MAGNESIUM AND ALLOYS, 8, 1102-1108 (2020). (DOI: 10.1016/j.jma.2020.06.012) abstract

Atomistic study on tensile fracture of densified silica glass and its dependence on strain rate*, ZQ Hu and JL Shao and YF Xie and Y Mei, CHINESE PHYSICS B, 29, 128101 (2020). (DOI: 10.1088/1674-1056/abb3f2) abstract

Ionization behavior of nanoporous polyamide membranes, CL Ritt and JR Werber and MY Wang and ZY Yang and YM Zhao and HJ Kulik and M Elimelech, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 30191-30200 (2020). (DOI: 10.1073/pnas.2008421117) abstract

Coalescence speed of two equal-sized nanobubbles, E Bird and J Zhou and Z Liang, PHYSICS OF FLUIDS, 32, 123304 (2020). (DOI: 10.1063/5.0030406) abstract

Interaction between nanoparticles and advancing ice-water interfaces: A molecular dynamics simulation, T Lin and XJ Quan and P Cheng and JJ Li and G Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 163, 120412 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120412) abstract

A phononic rectifier based on carbon schwarzite host-guest system*, ZW Zhang and YL Ouyang and J Chen and S Volz, CHINESE PHYSICS B, 29, 124402 (2020). (DOI: 10.1088/1674-1056/abbbf9) abstract

Effect of Electrolyte Cations on Organic Electrosynthesis: The Case of Adiponitrile Electrochemical Production, DE Blanco and R Atwi and S Sethuraman and A Lasri and J Morales and NN Rajput and MA Modestino, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 155526 (2020). (DOI: 10.1149/1945-7111/abc766) abstract

Superior Dynamic Penetration Resistance of Nanoscale Multilayer Polymer/Metal Films, MAN Dewapriya and RE Miller, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 121009 (2020). (DOI: 10.1115/1.4048319) abstract

Adhesion and Interface Properties of Polydopamine and Polytetrafluoroethylene Thin Films, M Brownell and AK Nair, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 121002 (2020). (DOI: 10.1115/1.4048098) abstract

Effect of Topological Defects on the Elasticity of Near-Ideal Polymer Networks, G Alame and L Brassart, JOURNAL OF APPLIED MECHANICS- TRANSACTIONS OF THE ASME, 87, 121006 (2020). (DOI: 10.1115/1.4048316) abstract

Role of dodecane on coal particle-bubble interaction in aqueous phase, ZQ Zhang and CS Wu and KF Yan, JOURNAL OF MOLECULAR LIQUIDS, 319, 114175 (2020). (DOI: 10.1016/j.molliq.2020.114175) abstract

Spreading behavior of AgCuTi/Cu at elevated temperatures: A molecular dynamics study, Y Yang and YX Liang and J Bi and S He and Y Bai and BS Li, JOURNAL OF MOLECULAR LIQUIDS, 319, 114332 (2020). (DOI: 10.1016/j.molliq.2020.114332) abstract

Atomistic simulation of the smectic a mesophase induced by halogen bond, C Wespiser and JW Xu and A Soldera, JOURNAL OF MOLECULAR LIQUIDS, 319, 113731 (2020). (DOI: 10.1016/j.molliq.2020.113731) abstract

Molecular dynamics simulation of the wetting characteristics of a nanofluid droplet on rough substrate, Z Wang and L Li and M Yang, JOURNAL OF MOLECULAR LIQUIDS, 319, 114204 (2020). (DOI: 10.1016/j.molliq.2020.114204) abstract

The molecular dynamics simulation of thermal manner of Ar/Cu nanofluid flow: The effects of spherical barriers size, A Mosavi and M Hekmatifar and A Alizadeh and D Toghraie and R Sabetvand and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 319, 114183 (2020). (DOI: 10.1016/j.molliq.2020.114183) abstract

The effect of foreign particles on liquid film evaporation at the nanoscale: A molecular dynamics simulation, Q Cao and YJ Chen and W Shao and XT Ma and C Zheng and Z Cui and Y Liu and B Yu, JOURNAL OF MOLECULAR LIQUIDS, 319, 114218 (2020). (DOI: 10.1016/j.molliq.2020.114218) abstract

Effects of mole fraction and surface wettability on evaporation of Ar/Kr mixtures: A molecular dynamics study, SY Cai and QB Li and WJ Li and L Zhang and XY Liu, JOURNAL OF MOLECULAR LIQUIDS, 319, 114189 (2020). (DOI: 10.1016/j.molliq.2020.114189) abstract

On the potential of ionic liquids to recover metals from the Martian regolith: Computational insights into interfacial interactions, A Asiaee and S Nouranian and S Jiang and AM Lopez and MR Fiske and JE Edmunson and ET Fox and WF Kaukler and H Alkhateb, JOURNAL OF MOLECULAR LIQUIDS, 319, 114208 (2020). (DOI: 10.1016/j.molliq.2020.114208) abstract

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials, YW Zhang and WJ Weber, APPLIED PHYSICS REVIEWS, 7, 041307 (2020). (DOI: 10.1063/5.0027462) abstract

Machine-learning-driven discovery of polymers molecular structures with high thermal conductivity, MX Zhu and HG Song and QC Yu and JM Chen and HY Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120381 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120381) abstract

Light-induced latent heat reduction of silver nanofluids: A molecular dynamics simulation, C Zhao and W An and NP Gao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120343 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120343) abstract

Effects of surface temperature and wettability on explosive boiling of nanoscale water film over copper plate, P Bai and LP Zhou and XZ Du, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 162, 120375 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120375) abstract

Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation, CP Liu and WY Ning and LH Tam and ZC Yu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107757 (2020). (DOI: 10.1016/j.jmgm.2020.107757) abstract

Molecular dynamics study of the effect of alloying elements and imperfections on linear friction welding of Cu and Ni metals, M Khodakarami and A Farzadi and A Ramazani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107712 (2020). (DOI: 10.1016/j.jmgm.2020.107712) abstract

Aqueous solutions of hydroxyl-functionalized ionic liquids: Molecular dynamics studies, A Chandrakar and BL Bhargava, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 101, 107721 (2020). (DOI: 10.1016/j.jmgm.2020.107721) abstract

True origin of the size effect in cold-welded metallic nanocrystals, Y Cui and Y Toku and Y Kimura and Y Ju, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 187, 106102 (2020). (DOI: 10.1016/j.ijmecsci.2020.106102) abstract

Solute segregation to near-coincidence site lattice grain boundaries in alpha-iron, MA Hendy and MH Hamza and HA Hegazi and TM Hatem, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 085006 (2020). (DOI: 10.1088/1361-651X/ab84c2) abstract

Dislocation nucleation from Zr-Nb bimetal interfaces cooperating with the dynamic evolution of interfacial dislocations, B Lin and JJ Li and ZJ Wang and JC Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 135, 102830 (2020). (DOI: 10.1016/j.ijplas.2020.102830) abstract

Dynamics of edge dislocation in Cu-Ni solid solution alloys at atomic scale, IA Bryukhanov, INTERNATIONAL JOURNAL OF PLASTICITY, 135, 102834 (2020). (DOI: 10.1016/j.ijplas.2020.102834) abstract

Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates, K Kowalczyk-Gajewska and M Mazdziarz, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 157, 103393 (2020). (DOI: 10.1016/j.ijengsci.2020.103393) abstract

Atomistic strain and structural analysis of 120 MeV Ni ions irradiated CdSe nanocrystals through molecular dynamics simulation method, D Nath and F Singh and R Das, VACUUM, 182, 109794 (2020). (DOI: 10.1016/j.vacuum.2020.109794) abstract

Enhancing water desalination in graphene-based membranes via an oscillating electric field, V Mortazavi and A Moosavi and A Nouri- Borujerdi, DESALINATION, 495, 114672 (2020). (DOI: 10.1016/j.desal.2020.114672) abstract

Atomistic investigation of mechanical properties of metallic glass nanocomposites, XL Zhou and LQ Wang and CQ Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 085004 (2020). (DOI: 10.1088/1361-651X/abbd2c) abstract

Implementation of dynamic coupling in hybrid Molecular Dynamics-Lattice Boltzmann approach: Modeling aggregation of amphiphiles, X Yu and M Dutt, COMPUTER PHYSICS COMMUNICATIONS, 257, 107287 (2020). (DOI: 10.1016/j.cpc.2020.107287) abstract

Designing ultrahard nanostructured diamond through internal defects and interface engineering at different length scales, Q Zhang and CJ Wang and HJ Zhang and SH Zhang and ZR Liu and D Legut and S Veprek and RF Zhang, CARBON, 170, 394-402 (2020). (DOI: 10.1016/j.carbon.2020.08.036) abstract

Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics, J Xi and G Bokas and LE Schultz and M Gao and L Zhao and Y Shen and JH Perepezko and D Morgan and I Szlufarska, COMPUTATIONAL MATERIALS SCIENCE, 185, 109958 (2020). (DOI: 10.1016/j.commatsci.2020.109958) abstract

Atomistic investigation of aging and rejuvenation in CuZr metallic glass under cyclic loading, P Wang and XH Yang, COMPUTATIONAL MATERIALS SCIENCE, 185, 109965 (2020). (DOI: 10.1016/j.commatsci.2020.109965) abstract

Atomistic mechanisms of twin-twin interactions in Cu nanopillars, G Sainath and S Goyal and A Nagesha, COMPUTATIONAL MATERIALS SCIENCE, 185, 109950 (2020). (DOI: 10.1016/j.commatsci.2020.109950) abstract

Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study, SU Patil and MS Radue and WA Pisani and P Deshpande and H Xu and H Al Mahmud and T Dumitrica and GM Odegard, COMPUTATIONAL MATERIALS SCIENCE, 185, 109970 (2020). (DOI: 10.1016/j.commatsci.2020.109970) abstract

A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2, GCQ Pan and P Chen and H Yan and YT Lu, COMPUTATIONAL MATERIALS SCIENCE, 185, 109955 (2020). (DOI: 10.1016/j.commatsci.2020.109955) abstract

Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium- copper composite metal membrane (CMM): A cold gas dynamic spray (CGDS) process, ST Oyinbo and TC Jen, COMPUTATIONAL MATERIALS SCIENCE, 185, 109968 (2020). (DOI: 10.1016/j.commatsci.2020.109968) abstract

On the elastic modulus, and ultimate strength of Ge, Ge-Si nanowires, SKD Nath and NK Peyada and SG Kim, COMPUTATIONAL MATERIALS SCIENCE, 185, 109931 (2020). (DOI: 10.1016/j.commatsci.2020.109931) abstract

Size effect on mechanical properties of nanotwinned Mg2Si from molecular dynamics simulation, W Li and XL Zhang and B Duan and B Huang and M Huang and GD Li and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 185, 109972 (2020). (DOI: 10.1016/j.commatsci.2020.109972) abstract

Second nearest-neighbor modified embedded atom method interatomic potentials for the Na unary and Na-Sn binary systems, YM Kim and WS Ko and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109953 (2020). (DOI: 10.1016/j.commatsci.2020.109953) abstract

Interatomic potentials for Pt-C and Pd-C systems and a study of structure-adsorption relationship in large Pt/graphene system, GU Jeong and BJ Lee, COMPUTATIONAL MATERIALS SCIENCE, 185, 109946 (2020). (DOI: 10.1016/j.commatsci.2020.109946) abstract

Molecular dynamics study on interface formation and bond strength of impact-welded Mg-steel joints, JH Cheng and XH Hu and X Sun, COMPUTATIONAL MATERIALS SCIENCE, 185, 109988 (2020). (DOI: 10.1016/j.commatsci.2020.109988) abstract

Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading, B Chen and WP Wu and MX Chen and YF Guo, COMPUTATIONAL MATERIALS SCIENCE, 185, 109954 (2020). (DOI: 10.1016/j.commatsci.2020.109954) abstract

FoamExplorer: Automated measurement of ligaments and voids for atomistic systems, E Aparicio and EN Millan and CJ Ruestes and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 185, 109942 (2020). (DOI: 10.1016/j.commatsci.2020.109942) abstract

Molecular dynamics investigation of the configuration and shape of helium clusters in tungsten, JL Wang and ZC Guo and WQ Dang and DP Liu, NUCLEAR FUSION, 60, 126015 (2020). (DOI: 10.1088/1741-4326/abb147) abstract

Free-surface effect on displacement cascades in BCC W: molecular dynamics study, HG Lee and S Yoo and B Lee and K Kang, NUCLEAR FUSION, 60, 126009 (2020). (DOI: 10.1088/1741-4326/abb038) abstract

Suppression of helium bubble nucleation in beryllium exposed tungsten surfaces, MA Cusentino and MA Wood and AP Thompson, NUCLEAR FUSION, 60, 126018 (2020). (DOI: 10.1088/1741-4326/abb148) abstract

Equilibrium concentration of hydrogen at tungsten surface, XS Zhang and K Xu and Y Zhang and YH Li and S Jin and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 541, 152377 (2020). (DOI: 10.1016/j.jnucmat.2020.152377) abstract

Helium implantation effects on the tensile response of nano-twinned copper, J Sun and Q Li and HY Tang and HW Zhang and HF Ye and YG Zheng, JOURNAL OF NUCLEAR MATERIALS, 541, 152426 (2020). (DOI: 10.1016/j.jnucmat.2020.152426) abstract

A three-dimensional axial fuel relocation framework with discrete element method to support burnup extension, ZH Ma and K Shirvan and YW Wu and GH Su, JOURNAL OF NUCLEAR MATERIALS, 541, 152408 (2020). (DOI: 10.1016/j.jnucmat.2020.152408) abstract

A novel displacement cascade driven irradiation creep mechanism in alpha-zirconium: A molecular dynamics study, N Khiara and F Onimus and L Dupuy and W Kassem and JP Crocombette and T Pardoen and JP Raskin and Y Brechet, JOURNAL OF NUCLEAR MATERIALS, 541, 152336 (2020). (DOI: 10.1016/j.jnucmat.2020.152336) abstract

Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x, E Caglak and K Govers and D Lamoen and PE Labeau and M Verwerft, JOURNAL OF NUCLEAR MATERIALS, 541, 152403 (2020). (DOI: 10.1016/j.jnucmat.2020.152403) abstract

Wettability of clay aggregates-A coarse-grained molecular dynamic study, X Kang and HM Sun and W Yang and RP Chen, APPLIED SURFACE SCIENCE, 532, 147423 (2020). (DOI: 10.1016/j.apsusc.2020.147423) abstract

Robust mechanical tunability of 2D transition metal carbides via surface termination engineering: Molecular dynamics simulation, YI Jhon and YT Byun and JH Lee and YM Jhon, APPLIED SURFACE SCIENCE, 532, 147380 (2020). (DOI: 10.1016/j.apsusc.2020.147380) abstract

Structural and mechanical characterization of sputtered Cu(x)Ni(100-x )thin film using molecular dynamics, AV Pham and TH Fang and AS Tran and TH Chen, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 147, 109663 (2020). (DOI: 10.1016/j.jpcs.2020.109663) abstract

Collisions between ice-covered silica grains: An atomistic study, ML Nietiadi and Y Rosandi and HM Urbassek, ICARUS, 352, 113996 (2020). (DOI: 10.1016/j.icarus.2020.113996) abstract

Grain boundary strengthening in ZrB2 by segregation of W: Atomistic simulations with deep learning potential, FZ Dai and B Wen and HM Xiang and YC Zhou, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 5029-5036 (2020). (DOI: 10.1016/j.jeurceramsoc.2020.06.007) abstract

Molecular Dynamics Simulation Study of N-2/CO2 Displacement Process of Methane Hydrate, WL Song and XL Sun and GG Zhou and WQ Huang and GW Lu and C Wu, CHEMISTRYSELECT, 5, 13936-13950 (2020). (DOI: 10.1002/slct.202003845) abstract

Self-healing of asphalt binder with cohesive failure: Insights from molecular dynamics simulation, W Sun and H Wang, CONSTRUCTION AND BUILDING MATERIALS, 262, 120538 (2020). (DOI: 10.1016/j.conbuildmat.2020.120538) abstract

Improving recycled asphalt using sustainable hybrid rejuvenators with enhanced intercalation into oxidized asphaltenes nanoaggregates, A Samieadel and AI Rajib and KPR Dandamudi and SG Deng and EH Fini, CONSTRUCTION AND BUILDING MATERIALS, 262, 120090 (2020). (DOI: 10.1016/j.conbuildmat.2020.120090) abstract

Fracture toughness of fly ash-based geopolymer gels: Evaluations using nanoindentation experiment and molecular dynamics simulation, GA Lyngdoh and S Nayak and NMA Krishnan and S Das, CONSTRUCTION AND BUILDING MATERIALS, 262, 120797 (2020). (DOI: 10.1016/j.conbuildmat.2020.120797) abstract

Model interatomic potentials for Fe-Ni-Cr-Co-Al high-entropy alloys, D Farkas and A Caro, JOURNAL OF MATERIALS RESEARCH, 35, 3031-3040 (2020). (DOI: 10.1557/jmr.2020.294) abstract

Frank-Kasper Z16 local structures in Cu-Zr metallic glasses, AKA Lu and K Nishio and T Morishita and K Ohara and Z Lu and A Hirata, PHYSICAL REVIEW B, 102, 184201 (2020). (DOI: 10.1103/PhysRevB.102.184201) abstract

Nanopore sensing of single-biomolecules: a new procedure to identify protein sequence motifs from molecular dynamics, A Nicolai and A Rath and P Delarue and P Senet, NANOSCALE, 12, 22743-22753 (2020). (DOI: 10.1039/d0nr05185c) abstract

The wetting characteristics of molten Ag-Cu-Au on Cu substrates: a molecular dynamics study, Y Yang and YX Liang and J Bi and Y Bai and S He and BS Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25904-25917 (2020). (DOI: 10.1039/d0cp03337e) abstract

Phonon thermal rectification in hybrid graphene-C3N: a molecular dynamics simulation, O Farzadian and A Razeghiyadaki and C Spitas and KV Kostas, NANOTECHNOLOGY, 31, 485401 (2020). (DOI: 10.1088/1361-6528/abb04b) abstract

Crystal Structure Prediction of Binary Alloys via Deep Potential, HD Wang and YZ Zhang and LF Zhang and H Wang, FRONTIERS IN CHEMISTRY, 8, 589795 (2020). (DOI: 10.3389/fchem.2020.589795) abstract

Effects of the Filler Property, Electron-Phonon Coupling on Thermal Conductivity, and Strain Rate on the Mechanical Property of Polyethylene Nanocomposites, B Zhang and YM Liang and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 26001-26011 (2020). (DOI: 10.1021/acs.jpcc.0c07489) abstract

DFT Accurate Interatomic Potential for Molten NaCl from Machine Learning, S Tovey and AN Krishnamoorthy and G Sivaraman and JC Guo and C Benmore and A Heuer and C Holm, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25760-25768 (2020). (DOI: 10.1021/acs.jpcc.0c08870) abstract

Hydrogen Bonds Significantly Enhance Out-of-Plane Thermal and Electrical Transport in 2D Graphamid: Implications for Energy Conversion and Storage, H Ma and C Li and ZT Tian, ACS APPLIED NANO MATERIALS, 3, 11090-11097 (2020). (DOI: 10.1021/acsanm.0c02261) abstract

Strain-Controlled Dynamic Rotation of Twisted 2D Atomic Layers for Tunable Nanomechanical Systems, S Bagchi and HT Johnson and HB Chew, ACS APPLIED NANO MATERIALS, 3, 10878-10884 (2020). (DOI: 10.1021/acsanm.0c02140) abstract

Solid-like Behaviors Govern Evaporative Transport in Adsorbed Water Nanofilms, K Montazeri and MJA Qomi and YJ Won, ACS APPLIED MATERIALS & INTERFACES, 12, 53416-53424 (2020). (DOI: 10.1021/acsami.0c13647) abstract

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery, A Bunker and T Rog, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 604770 (2020). (DOI: 10.3389/fmolb.2020.604770) abstract

A review on nonlinear DNA physics, D Chevizovich and D Michieletto and A Mvogo and F Zakiryanov and S Zdravkovic, ROYAL SOCIETY OPEN SCIENCE, 7, 200774 (2020). (DOI: 10.1098/rsos.200774) abstract

A simple kinetic parameter indicating the origin of the relaxations induced by point(-like) defects in metallic crystals and glasses, AS Makarov and RA Konchakov and YP Mitrofanov and MA Kretova and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 495701 (2020). (DOI: 10.1088/1361-648X/abaf93) abstract

Nanoscale Friction Behavior of Transition-Metal Dichalcogenides: Role of the Chalcogenide, MR Vazirisereshk and K Hasz and MQ Zhao and ATC Johnson and RW Carpick and A Martini, ACS NANO, 14, 16013-16021 (2020). (DOI: 10.1021/acsnano.0c07558) abstract

Anomalous Freezing of Low-Dimensional Water Confined in Graphene Nanowrinkles, T Verhagen and J Klimes and B Pacakova and M Kalbac and J Vejpravova, ACS NANO, 14, 15587-15594 (2020). (DOI: 10.1021/acsnano.0c03161) abstract

Observation of Transient and Asymptotic Driven Structural States of Tungsten Exposed to Radiation, DR Mason and S Das and PM Derlet and SL Dudarev and AJ London and HB Yu and NW Phillips and D Yang and K Mizohata and RQ Xu and F Hofmann, PHYSICAL REVIEW LETTERS, 125, 225503 (2020). (DOI: 10.1103/PhysRevLett.125.225503) abstract

Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes, KH Shen and LM Hall, MACROMOLECULES, 53, 10086-10096 (2020). (DOI: 10.1021/acs.macromol.0c02161) abstract

REACTER: A Heuristic Method for Reactive Molecular Dynamics, JR Gissinger and BD Jensen and KE Wise, MACROMOLECULES, 53, 9953-9961 (2020). (DOI: 10.1021/acs.macromol.0c02012) abstract

Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer, RH Meissner and J Konrad and B Boll and B Fiedler and D Zahn, MACROMOLECULES, 53, 9698-9705 (2020). (DOI: 10.1021/acs.macromol.0c02222) abstract

Deep machine learning interatomic potential for liquid silica, IA Balyakin and SV Rempel and RE Ryltsev and AA Rempel, PHYSICAL REVIEW E, 102, 052125 (2020). (DOI: 10.1103/PhysRevE.102.052125) abstract

Capturing the nuclear quantum effects in molecular dynamics for lattice thermal conductivity calculations: Using ice as example, RP Luo and K Yu, JOURNAL OF CHEMICAL PHYSICS, 153, 194105 (2020). (DOI: 10.1063/5.0022013) abstract

Kinetic energy deposited into a nanodroplet, cluster, or molecule in a sticking collision with background gas, JH Liang and VV Kresin, JOURNAL OF CHEMICAL PHYSICS, 153, 196101 (2020). (DOI: 10.1063/5.0031865) abstract

Irradiation-enhanced torsional buckling capacity of carbon nanotube bundles, J Wallace and D Chen and L Shao, JOURNAL OF APPLIED PHYSICS, 128, 195902 (2020). (DOI: 10.1063/5.0013229) abstract

Entropic factors and structural motifs of triblock-terpolymer-based patchy nanoparticles, N Moreno and B Sutisna and E Fried, NANOSCALE, 12, 22059-22069 (2020). (DOI: 10.1039/d0nr06192a) abstract

The charge reduction rate for multiply charged polymer ions via ion-ion recombination at atmospheric pressure, T Tamadate and H Higashi and CJ Hogan and T Seto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25215-25226 (2020). (DOI: 10.1039/d0cp03989f) abstract

Selective adsorption of monovalent cations in porous electrodes, K Kiyohara and Y Yamamoto and Y Kawai, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25184-25194 (2020). (DOI: 10.1039/d0cp04396f) abstract

The Born model can accurately describe electrostatic ion solvation, TT Duignan and XS Zhao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 25126-25135 (2020). (DOI: 10.1039/d0cp04148c) abstract

Short range order and network connectivity in amorphous AsTe3: a first principles, machine learning, and XRD study, G Delaizir and A Piarristeguy and A Pradel and O Masson and A Bouzid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24895-24906 (2020). (DOI: 10.1039/d0cp03383a) abstract

Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface, SJ Cox and DG Thorpe and PR Shaffer and PL Geissler, CHEMICAL SCIENCE, 11, 11791-11800 (2020). (DOI: 10.1039/d0sc01947j) abstract

The role of temperature in the rigidity-controlled fracture of elastic networks, J Tauber and AR Kok and J van der Gucht and S Dussi, SOFT MATTER, 16, 9975-9985 (2020). (DOI: 10.1039/d0sm01063d) abstract

Molecular dynamics study of interface thermal resistance in asymmetric nanochannel, T Mei and ZX Chen and L Yang and HM Zhu and RC Miao, ACTA PHYSICA SINICA, 69, 224701 (2020). (DOI: 10.7498/aps.69.20200491) abstract

Viscometric flow of dense granular materials under controlled pressure and shear stress, I Srivastava and LE Silbert and GS Grest and JB Lechman, JOURNAL OF FLUID MECHANICS, 907, A18 (2020). (DOI: 10.1017/jfm.2020.811) abstract

Mechanical Properties of CH4-CO2 Heteroclathrate Hydrates, K Xu and L Yang and JJ Liu and ZS Zhang and JY Wu, ENERGY & FUELS, 34, 14368-14378 (2020). (DOI: 10.1021/acs.energyfuels.0c02430) abstract

Combined light- and heat-induced shape memory behavior of anthracene- based epoxy elastomers, YZ Li and M Goswami and YH Zhang and T Liu and JW Zhang and MR Kessler and LW Wang and O Rios, SCIENTIFIC REPORTS, 10, 20214 (2020). (DOI: 10.1038/s41598-020-77246-0) abstract

Interaction of Poly(methyl acrylate) with Carbon Nanotubes as a Function of CNT Diameter, Chirality, and Temperature, A Garley and PJ Arias-Monje and SE Hoff and M Sharp and S Kumar and H Heinz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25632-25644 (2020). (DOI: 10.1021/acs.jpcc.0c08626) abstract

Internal Forces within the Layered Structure of Na-Montmorillonite Hydrates: Molecular Dynamics Simulation, YC Li and SJ Wei and N Xu and Y He, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25557-25567 (2020). (DOI: 10.1021/acs.jpcc.0c07597) abstract

Molecular Dynamics Simulations of Mineral Surface Wettability by Water Versus CO2: Thin Films, Contact Angles, and Capillary Pressure in a Silica Nanopore, EWH Sun and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25382-25395 (2020). (DOI: 10.1021/acs.jpcc.0c07948) abstract

Caffeine Adsorption on Natural and Synthetic Smectite Clays: Adsorption Mechanism and Effect of Interlayer Cation Valence, H Sakuma and K Tamura and K Hashi and M Kamon, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25369-25381 (2020). (DOI: 10.1021/acs.jpcc.0c07834) abstract

Computational Evaluation of Carriers in Facilitated Transport Membranes for Postcombustion Carbon Capture, XP Deng and CL Zou and Y Han and LC Lin and WSW Ho, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 25322-25330 (2020). (DOI: 10.1021/acs.jpcc.0c07627) abstract

Nano Heat Pump Based on Reverse Thermo-osmosis Effect, J Li and R Long and B Zhang and RG Yang and W Liu and ZC Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9856-9861 (2020). (DOI: 10.1021/acs.jpclett.0c02475) abstract

Interface-Controlled Thermal Rectification Phenomenon of Monolayer Graphene/Boron Nitride Heterosheet, SY Zhuang and YD Liu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9731-9737 (2020). (DOI: 10.1021/acs.jpclett.0c02993) abstract

SCC-DFTB Parameters for Fe-C Interactions, C Liu and ER Batista and NF Aguirre and P Yang and MJ Cawkwell and E Jakubikova, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9674-9682 (2020). (DOI: 10.1021/acs.jpca.0c08202) abstract

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics, O Yonder and G Schmitz and C Hattig and R Schmid and P Debiagi and C Hasse and A Locaspi and T Faravelli, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9626-9637 (2020). (DOI: 10.1021/acs.jpca.0c07133) abstract

Development of a general-purpose machine-learning interatomic potential for aluminum by the physically informed neural network method, GPP Pun and V Yamakov and J Hickman and EH Glaessgen and Y Mishin, PHYSICAL REVIEW MATERIALS, 4, 113807 (2020). (DOI: 10.1103/PhysRevMaterials.4.113807) abstract

Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations, ZX Zheng and Y Li and X Chen and YP Chen, PHYSICAL REVIEW E, 102, 053311 (2020). (DOI: 10.1103/PhysRevE.102.053311) abstract

Non-Gaussian distribution of displacements for Lennard-Jones particles in equilibrium, A Pachalieva and AJ Wagner, PHYSICAL REVIEW E, 102, 053310 (2020). (DOI: 10.1103/PhysRevE.102.053310) abstract

Non-Arrhenius diffusion in bcc titanium: Vacancy-interstitialcy model, G Smirnov, PHYSICAL REVIEW B, 102, 184110 (2020). (DOI: 10.1103/PhysRevB.102.184110) abstract

Analysis of Chemical Reaction Process after Pentaerythritol Tetranitrate Hot Spot Ignition, YP Zhang and QK Li and YH He, ACS OMEGA, 5, 28984-28991 (2020). (DOI: 10.1021/acsomega.0c03133) abstract

Molecular Dynamics Study of Bubble Nucleation on an Ideally Smooth Substrate, YJ Chen and XJ Chen and B Yu and Y Zou and WQ Tao, LANGMUIR, 36, 13725-13734 (2020). (DOI: 10.1021/acs.langmuir.0c02832) abstract

Failure and Recovery of Droplet Nucleation and Growth on Damaged Nanostructures: A Molecular Dynamics Study, GH Tang and D Niu and L Guo and JL Xu, LANGMUIR, 36, 13716-13724 (2020). (DOI: 10.1021/acs.langmuir.0c02809) abstract

Ion-Specific Adsorption on Bare Gold (Au) Nanoparticles in Aqueous Solutions: Double-Layer Structure and Surface Potentials, ZJ Li and VG Ruiz and M Kanduc and J Dzubiella, LANGMUIR, 36, 13457-13468 (2020). (DOI: 10.1021/acs.langmuir.0c02097) abstract

Spatiotemporal Formation and Growth Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution, H Wu and JM Ting and BY Yu and NE Jackson and SQ Meng and JJ de Pablo and MV Tirrell, ACS MACRO LETTERS, 9, 1674-1680 (2020). (DOI: 10.1021/acsmacrolett.0c00543) abstract

Modulating Microphase Separation of Lamellae-Forming Diblock Copolymers via Ionic Junctions, W Li and JMY Carrillo and BG Sumpter and R Kumar, ACS MACRO LETTERS, 9, 1667-1673 (2020). (DOI: 10.1021/acsmacrolett.0c00592) abstract

Coalbed methane diffusion and water blocking effects investigated by mesoscale all-atom molecular dynamic simulations, QZ Zhu and L Lin and Z Liu and YX Luo and HM Fan and W Guo and C Zhang and SS Wang and WJ Luo, RSC ADVANCES, 10, 41747-41754 (2020). (DOI: 10.1039/d0ra07967g) abstract

Understanding the effects of intercalated molecules on structural superlubric contacts, Y Cheng and M Ma, PHYSICAL REVIEW MATERIALS, 4, 113606 (2020). (DOI: 10.1103/PhysRevMaterials.4.113606) abstract

Unified Approach to Enhanced Sampling, M Invernizzi and PM Piaggi and M Parrinello, PHYSICAL REVIEW X, 10, 041034 (2020). (DOI: 10.1103/PhysRevX.10.041034) abstract

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data, KJ Harmon and K Letchworth-Weaver and AP Gaiduk and F Giberti and F Gygi and MKY Chan and P Fenter and G Galli, PHYSICAL REVIEW MATERIALS, 4, 113805 (2020). (DOI: 10.1103/PhysRevMaterials.4.113805) abstract

Atomistic simulations to study point defect dynamics in bi-crystalline niobium, D Singh and P Sharma and A Parashar, MATERIALS CHEMISTRY AND PHYSICS, 255, 123628 (2020). (DOI: 10.1016/j.matchemphys.2020.123628) abstract

Geometry and molecular arrangement of phosphatidylcholine- montmorillonite bioclays via classical molecular dynamics simulation, P Grancic and D Tunega, APPLIED CLAY SCIENCE, 198, 105815 (2020). (DOI: 10.1016/j.clay.2020.105815) abstract

Elastomeric high-kappa composites of low dielectric loss tangent: Experiment and simulation, Y Ko and H Yoon and S Kwon and H Lee and M Park and I Jeon and JA Lim and S Chung and SS Lee and BJ Sung and JH Kim and H Kim, COMPOSITES PART B-ENGINEERING, 201, 108337 (2020). (DOI: 10.1016/j.compositesb.2020.108337) abstract

Molecular simulation of double layer expansion mechanism during low- salinity waterflooding, M Mehana and M Fahes and QJ Kang and H Viswanathan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114079 (2020). (DOI: 10.1016/j.molliq.2020.114079) abstract

Interfacial phenomena during Fenton reaction on starch stabilized magnetite nanoparticles: Molecular dynamics and experimental investigations, J Kuntail and S Pal and I Sinha, JOURNAL OF MOLECULAR LIQUIDS, 318, 114037 (2020). (DOI: 10.1016/j.molliq.2020.114037) abstract

Prediction of the interaction between HIV viruses and Human Serum Albumin (HSA) molecules using an equilibrium dynamics simulation program for application in bio medical science, A Karimipour and A Karimipour and NA Jolfaei and M Hekmatifar and D Toghraie and R Sabetvand and S Rostami, JOURNAL OF MOLECULAR LIQUIDS, 318, 113989 (2020). (DOI: 10.1016/j.molliq.2020.113989) abstract

The study of asphaltene desorption from the iron surface with molecular dynamics method, M Hekmatifar and D Toghraie and A Khosravi and F Saberi and F Soltani and R Sabetvand and AS Goldanlou, JOURNAL OF MOLECULAR LIQUIDS, 318, 114325 (2020). (DOI: 10.1016/j.molliq.2020.114325) abstract

Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics, N Farzi and MH Hydarifard and ME Izadi and H Sabzyan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114006 (2020). (DOI: 10.1016/j.molliq.2020.114006) abstract

Investigation of additives nanoparticles and sphere barriers effects on the fluid flow inside a nanochannel impressed by an extrinsic electric field: A molecular dynamics simulation, A Asgari and Q Nguyen and A Karimipour and QV Bach and M Hekmatifar and R Sabetvand, JOURNAL OF MOLECULAR LIQUIDS, 318, 114023 (2020). (DOI: 10.1016/j.molliq.2020.114023) abstract

A molecular dynamics investigation into deformation mechanism of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminates, H Feng and SY Cui and HT Chen and XH Song and QH Fang and J Li and B Liu and F Liu, SURFACE & COATINGS TECHNOLOGY, 401, 126325 (2020). (DOI: 10.1016/j.surfcoat.2020.126325) abstract

Conformationally tuned antibacterial oligomers target the peptidoglycan of Gram-positive bacteria, AJ Christofferson and A Elbourne and S Cheeseman and Y Shi and M Rolland and D Cozzolino and J Chapman and CF McConville and RJ Crawford and PY Wang and NP Truong and A Anastasaki and VK Truong, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 580, 850-862 (2020). (DOI: 10.1016/j.jcis.2020.07.090) abstract

Mechanical properties of helically twisted carbyne fibers, YS Zhao and QT Luo and JY Wu and C Sui and LY Tong and XD He and C Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 186, 105823 (2020). (DOI: 10.1016/j.ijmecsci.2020.105823) abstract

Structural and energetic properties of P3HT and PCBM layers on the Ag (111) surface, C Trapalis and E Lidorikis and DG Papageorgiou, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1190, 112997 (2020). (DOI: 10.1016/j.comptc.2020.112997) abstract

A delayed yielding transition in mechanically annealed binary glasses at finite temperature, NV Priezjev, JOURNAL OF NON-CRYSTALLINE SOLIDS, 548, 120324 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120324) abstract

Monitoring micro-structural evolution during aluminum sintering and understanding the sintering mechanism of aluminum nanoparticles: A molecular dynamics study, J Jiang and PW Chen and WF Sun, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 57, 92-100 (2020). (DOI: 10.1016/j.jmst.2020.03.068) abstract

Probing deformation mechanisms of gradient nanostructured CrCoNi medium entropy alloy, J Li and L Li and C Jiang and QH Fang and F Liu and Y Liu and PK Liaw, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 57, 85-91 (2020). (DOI: 10.1016/j.jmst.2020.03.064) abstract

Prediction of thermodynamic properties of organic mixtures: Combining molecular simulations with classical thermodynamics, A Ravichandran and H Tun and R Khare and CC Chen, FLUID PHASE EQUILIBRIA, 523, 112759 (2020). (DOI: 10.1016/j.fluid.2020.112759) abstract

The evolution of configuration and final state of graphene on rough iron surface, X He and QS Bai and RQ Shen and FH Zhang and YB Guo, APPLIED SURFACE SCIENCE, 530, 147084 (2020). (DOI: 10.1016/j.apsusc.2020.147084) abstract

Molecular dynamics computations of brine-CO2/CH4-shale contact angles: Implications for CO2 sequestration and enhanced gas recovery, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and G Hui and M Yang, FUEL, 280, 118590 (2020). (DOI: 10.1016/j.fuel.2020.118590) abstract

Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling, T Ellaby and A Varambhia and XN Luo and L Briquet and M Sarwar and D Ozkaya and D Thompsett and PD Nellist and CK Skylaris, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24784-24795 (2020). (DOI: 10.1039/d0cp04318d) abstract

Water flow inside various geometric nano-confinement channels, XJ Xu and YY Zhao and JC Wang and N Zhang and CL Wang and JC Zhang and N Wei, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24633-24639 (2020). (DOI: 10.1039/d0cp04491a) abstract

Extension of transferable coarse-grained models to dicationic ionic liquids, M Moosavi and ZO Memar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24431-24445 (2020). (DOI: 10.1039/d0cp03709e) abstract

Conformation and dynamics of ring polymers under symmetric thin film confinement, TR Zhang and KI Winey and RA Riggleman, JOURNAL OF CHEMICAL PHYSICS, 153, 184905 (2020). (DOI: 10.1063/5.0024729) abstract

Magnetic viscoelastic behavior in a colloidal ferrofluid, R Peredo- Ortiz and M Hernandez-Contreras and R Hernandez-Gomez, JOURNAL OF CHEMICAL PHYSICS, 153, 184903 (2020). (DOI: 10.1063/5.0021186) abstract

Does the Sastry transition control cavitation in simple liquids?, CM Gish and K Nan and RS Hoy, JOURNAL OF CHEMICAL PHYSICS, 153, 184504 (2020). (DOI: 10.1063/5.0023236) abstract

Dynamics of a driven confined polyelectrolyte solution, D Bagchi and MO de la Cruz, JOURNAL OF CHEMICAL PHYSICS, 153, 184904 (2020). (DOI: 10.1063/5.0027049) abstract

A molecular dynamics study on the chemical reaction of Ni/Al reactive intermetallics, JR Feng and R Liu and FY Gao and Q Zhou and RJ Yang and HF Wang and PW Chen, JOURNAL OF APPLIED PHYSICS, 128, 185901 (2020). (DOI: 10.1063/5.0023588) abstract

Forced oscillation dynamics of surface nanobubbles, D Dockar and L Gibelli and MK Borg, JOURNAL OF CHEMICAL PHYSICS, 153, 184705 (2020). (DOI: 10.1063/5.0028437) abstract

Densification of single-walled carbon nanotube films: Mesoscopic distinct element method simulations and experimental validation, G Drozdov and I Ostanin and H Xu and YZ Wang and T Dumitrica and A Grebenko and AP Tsapenko and Y Gladush and G Ermolaev and VS Volkov and S Eibl and U Rude and AG Nasibulin, JOURNAL OF APPLIED PHYSICS, 128, 184701 (2020). (DOI: 10.1063/5.0025505) abstract

Effect of Annealing on Structure and Diffusion in Hydrated Nafion Membranes, AV Lyulin and S Sengupta and A Varughese and P Komarov and A Venkatnathan, ACS APPLIED POLYMER MATERIALS, 2, 5058-5066 (2020). (DOI: 10.1021/acsapm.0c00875) abstract

Constrained minimal-interface structures in polycrystalline copper with extremely fine grains, XY Li and ZH Jin and X Zhou and K Lu, SCIENCE, 370, 831-+ (2020). (DOI: 10.1126/science.abe1267) abstract

Chiral Polyurea from Tartaric Acid Derived and Lysine Backbone: A Synthetic and Computational Study, GC Unay and E Yildirim and A Akdag, CHEMISTRYSELECT, 5, 13358-13369 (2020). (DOI: 10.1002/slct.202003534) abstract

Embracing the Chaos: Alloying Adds Stochasticity to Twin Embryo Growth, Y Hu and V Turlo and IJ Beyerlein and S Mahajan and EJ Lavernia and JM Schoenung and TJ Rupert, PHYSICAL REVIEW LETTERS, 125, 205503 (2020). (DOI: 10.1103/PhysRevLett.125.205503) abstract

Nanoscale thin-film flows with thermal fluctuations and slip, YX Zhang and JE Sprittles and DA Lockerby, PHYSICAL REVIEW E, 102, 053105 (2020). (DOI: 10.1103/PhysRevE.102.053105) abstract

Salt Effects on the Structure and Dynamics of Interfacial Water on Calcite Probed by Equilibrium Molecular Dynamics Simulations, A Ali and TTB Le and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24822-24836 (2020). (DOI: 10.1021/acs.jpcc.0c07621) abstract

Characterizing the Tensile Strength of Metastable Grain Boundaries in Silicon Carbide Using Machine Learning, DMD Zapiain and M Guziewski and SP Coleman and R Dingreville, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24809-24821 (2020). (DOI: 10.1021/acs.jpcc.0c07590) abstract

Modified clustering algorithm for molecular simulation, FC de Oliveira and S Khani and JM Maia and FW Tavares, MOLECULAR SIMULATION, 46, 1453-1466 (2020). (DOI: 10.1080/08927022.2020.1839661) abstract

Topologically derived dislocation theory for twist and stretch moire superlattices in bilayer graphene, E Annevelink and HT Johnson and E Ertekin, PHYSICAL REVIEW B, 102, 184107 (2020). (DOI: 10.1103/PhysRevB.102.184107) abstract

Graphene origami structures with superflexibility and highly tunable auxeticity, DT Ho and SY Kim and U Schwingenschlogl, PHYSICAL REVIEW B, 102, 174106 (2020). (DOI: 10.1103/PhysRevB.102.174106) abstract

How Does Monomer Structure Affect the Interfacial Dynamics of Supported Ultrathin Polymer Films?, AN Storey and WG Zhang and JF Douglas and FW Starr, MACROMOLECULES, 53, 9654-9664 (2020). (DOI: 10.1021/acs.macromol.0c01413) abstract

Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids, KD Fong and J Self and BD McCloskey and KA Persson, MACROMOLECULES, 53, 9503-9512 (2020). (DOI: 10.1021/acs.macromol.0c02001) abstract

Degradation of Block Copolymer Films Confined in Elastic Media: Molecular Dynamics Simulations, R Sayko and ZL Wang and HY Liang and ML Becker and AV Dobrynin, MACROMOLECULES, 53, 9460-9469 (2020). (DOI: 10.1021/acs.macromol.0c01795) abstract

Design of Polymer Blend Electrolytes through a Machine Learning Approach, BK Wheatle and EF Fuentes and NA Lynd and V Ganesan, MACROMOLECULES, 53, 9449-9459 (2020). (DOI: 10.1021/acs.macromol.0c01547) abstract

Energy Renormalization for Coarse-Graining a Biomimetic Copolymer, Poly (catechol-styrene), M Dunbar and S Keten, MACROMOLECULES, 53, 9397-9405 (2020). (DOI: 10.1021/acs.macromol.0c01217) abstract

Universality in Spatio-Temporal High-Mobility Domains Across the Glass Transition from Bulk Polymers to Single Chains, L Alzate-Vargas and N Onofrio and A Strachan, MACROMOLECULES, 53, 9375-9385 (2020). (DOI: 10.1021/acs.macromol.0c00853) abstract

Optimization of a New Reactive Force Field for Silver-Based Materials, C Dulong and B Madebene and S Monti and J Richardi, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 7089-7099 (2020). (DOI: 10.1021/acs.jctc.0c00480) abstract

Strategies for simultaneous strengthening and toughening via nanoscopic intracrystalline defects in a biogenic ceramic, ZF Deng and HS Chen and T Yang and Z Jia and JC Weaver and PD Shevchenko and F De Carlo and R Mirzaeifar and L Li, NATURE COMMUNICATIONS, 11, 5678 (2020). (DOI: 10.1038/s41467-020-19416-2) abstract

A combined simulation and experiment study on polyisoprene rubber composites, BG Xie and H Wang and RL Lu and H Wang and R Xia and P Chen and JS Qian, COMPOSITES SCIENCE AND TECHNOLOGY, 200, 108398 (2020). (DOI: 10.1016/j.compscitech.2020.108398) abstract

Preventing cement-based materials failure by embedding Fe2O3 nanoparticles, M Laanaiya and A Zaoui, CONSTRUCTION AND BUILDING MATERIALS, 260, 120466 (2020). (DOI: 10.1016/j.conbuildmat.2020.120466) abstract

Symmetry-breaking bifurcations and hysteresis in compressible Taylor- Couette flow of a dense gas: a molecular dynamics study, N Gopan and M Alam, JOURNAL OF FLUID MECHANICS, 902, A18 (2020). (DOI: 10.1017/jfm.2020.534) abstract

Shuffling mode competition leads to directionally anisotropic mobility of faceted Sigma 11 boundaries in fcc metals, MJ McCarthy and TJ Rupert, PHYSICAL REVIEW MATERIALS, 4, 113402 (2020). (DOI: 10.1103/PhysRevMaterials.4.113402) abstract

Chemical bonding in metallic glasses from machine learning and crystal orbital Hamilton population, AR Ferreira, PHYSICAL REVIEW MATERIALS, 4, 113603 (2020). (DOI: 10.1103/PhysRevMaterials.4.113603) abstract

Embedded atom method potential for hydrogen on palladium surfaces, RA Ciufo and G Henkelman, JOURNAL OF MOLECULAR MODELING, 26, 336 (2020). (DOI: 10.1007/s00894-020-04588-x) abstract

Machine learning potentials for multicomponent systems: The Ti-Al binary system, A Seko, PHYSICAL REVIEW B, 102, 174104 (2020). (DOI: 10.1103/PhysRevB.102.174104) abstract

Computationally efficient approach for the identification of ice- binding surfaces and how they bind ice, PM Naullage and AK Metya and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 153, 174106 (2020). (DOI: 10.1063/5.0021631) abstract

Size dependent influence of contact line pinning on wetting of nano- textured/patterned silica surfaces, HG Ozcelik and E Satiroglu and M Barisik, NANOSCALE, 12, 21376-21391 (2020). (DOI: 10.1039/d0nr05392a) abstract

Shape control of soft patchy nanoparticles under confinement, IEV Rosales and L Rovigatti and E Bianchi and CN Likos and E Locatelli, NANOSCALE, 12, 21188-21197 (2020). (DOI: 10.1039/d0nr05058j) abstract

Enhanced nanoparticle rejection in aligned boron nitride nanotube membranes, S Casanova and S Mistry and S Mazinani and MK Borg and YMJ Chew and D Mattia, NANOSCALE, 12, 21138-21145 (2020). (DOI: 10.1039/d0nr04058d) abstract

Temperature gradient-driven motion and assembly of two-dimensional (2D) materials on the liquid surface: a theoretical framework and molecular dynamics simulation, YS Wen and QC Liu and YS Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 24097-24108 (2020). (DOI: 10.1039/d0cp03834b) abstract

Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics, GA Lyngdoh and R Kumar and NMA Krishnan and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 23707-23724 (2020). (DOI: 10.1039/d0cp04646a) abstract

Molecular dynamics simulation of CO2-switchable surfactant regulated reversible emulsification/demulsification processes of a dodecane-saline system, LH Zhang and XC Lu and XD Liu and Q Li and YX Cheng and QF Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 23574-23585 (2020). (DOI: 10.1039/d0cp03904g) abstract

Charging-driven coarsening and melting of a colloidal nanoparticle monolayer at an ionic liquid-vacuum interface, CG Bischak and JG Raybin and JW Kruppe and NS Ginsberg, SOFT MATTER, 16, 9578-9589 (2020). (DOI: 10.1039/d0sm01395a) abstract

Aging of living polymer networks: a model with patchy particles, S Iubini and M Baiesi and E Orlandini, SOFT MATTER, 16, 9543-9552 (2020). (DOI: 10.1039/d0sm01391a) abstract

Modified single-wall carbon nanotube for reducing fouling in perfluorinated membrane-based reverse electrodialysis, SA Shah and SY Choi and S Cho and M Shahbabaei and R Singh and D Kim, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 30703-30719 (2020). (DOI: 10.1016/j.ijhydene.2020.08.111) abstract

Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study, YH Zhang and Q An and JJ Li and BB Lu and WW Wu and R Xia, JOURNAL OF MOLECULAR MODELING, 26, 335 (2020). (DOI: 10.1007/s00894-020-04595-y) abstract

Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses, O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 7, 544660 (2020). (DOI: 10.3389/fmats.2020.544660) abstract

A molecular dynamics study on the mechanical properties of Fe-Ni alloy nanowires and their temperature dependence, JX Chen and PT Li and EE Lin, RSC ADVANCES, 10, 40084-40091 (2020). (DOI: 10.1039/d0ra07831j) abstract

Dynamic Observation of Dendritic Quasicrystal Growth upon Laser-Induced Solid-State Transformation, IS Han and JT McKeown and L Tang and CZ Wang and H Parsamehr and ZC Xi and YR Lu and MJ Kramer and AJ Shahani, PHYSICAL REVIEW LETTERS, 125, 195503 (2020). (DOI: 10.1103/PhysRevLett.125.195503) abstract

Memory effects in fluctuating dynamic density-functional theory: theory and simulations, A Russo and MA Duran-Olivencia and P Yatsyshin and S Kalliadasis, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 53, 445007 (2020). (DOI: 10.1088/1751-8121/ab9e8d) abstract

Mechanical properties of graphene-CNT van der Waals heterostructures: a molecular dynamics study, V Menon and A Buldum, NANOTECHNOLOGY, 31, 455707 (2020). (DOI: 10.1088/1361-6528/abaa4e) abstract

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations, C Andreani and G Romanelli and A Parmentier and R Senesi and AI Kolesnikov and HY Ko and MFC Andrade and R Car, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 9461-9467 (2020). (DOI: 10.1021/acs.jpclett.0c02547) abstract

Anomalous versus Normal Room-Temperature Diffusion of Metal Adatoms on Graphene, V Gervilla and M Zarshenas and DG Sangiovanni and K Sarakinos, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8930-8936 (2020). (DOI: 10.1021/acs.jpclett.0c02375) abstract

Core-Satellite Gold Nanoparticle Complexes Grown by Inert Gas-Phase Condensation, JL Zhao and A Mayoral and L Martinez and MP Johansson and F Djurabekova and Y Huttel, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 24441-24450 (2020). (DOI: 10.1021/acs.jpcc.0c07346) abstract

Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations, FC Bononi and ZK Chen and D Rocca and O Andreussi and T Hullar and C Anastasio and D Donadio, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9288-9298 (2020). (DOI: 10.1021/acs.jpca.0c07038) abstract

Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX), MN Sakano and A Hamed and EM Kober and N Grilli and BW Hamilton and MM Islam and M Koslowski and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 9141-9155 (2020). (DOI: 10.1021/acs.jpca.0c07320) abstract

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals, C Apostolidou, ADVANCED THEORY AND SIMULATIONS, 3, 2000174 (2020). (DOI: 10.1002/adts.202000174) abstract

Structure of disordered TiO2 phases from ab initio based deep neural network simulations, MFC Andrade and A Selloni, PHYSICAL REVIEW MATERIALS, 4, 113803 (2020). (DOI: 10.1103/PhysRevMaterials.4.113803) abstract

Crystallographic orientation effect on cutting-based single atomic layer removal, WK Xie and FZ Fang, FRONTIERS OF MECHANICAL ENGINEERING, 15, 631-644 (2020). (DOI: 10.1007/s11465-020-0599-x) abstract

Simulating transient heat transfer in graphene at finite Knudsen number via the Boltzmann transport equation and molecular dynamics, JG Christenson and MP Kroonblawd and RA Austin and LE Fried and RJ Phillips, PHYSICAL REVIEW B, 102, 205406 (2020). (DOI: 10.1103/PhysRevB.102.205406) abstract

Wettability behavior of nanodroplets on copper surfaces with hierarchical nanostructures, MY Zhang and LJ Ma and Q Wang and P Hao and X Zheng, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 604, 125291 (2020). (DOI: 10.1016/j.colsurfa.2020.125291) abstract

Computational study of the formation of aluminum-graphene nanocrystallites, AY Galashev and OR Rakhmanova, PHYSICS LETTERS A, 384, 126790 (2020). (DOI: 10.1016/j.physleta.2020.126790) abstract

Coarse-grained modelling of DNA plectoneme pinning in the presence of base-pair mismatches, PR Desai and S Brahmachari and JF Marko and S Das and KC Neuman, NUCLEIC ACIDS RESEARCH, 48, 10713-10725 (2020). (DOI: 10.1093/nar/gkaa836) abstract

Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells, ZP Zhao and MD Hossain and CC Xu and ZJ Lu and YS Liu and SH Hsieh and I Lee and WP Gao and J Yang and BV Merinov and W Xue and ZY Liu and JX Zhou and ZT Luo and XQ Pan and F Zaera and JH Guo and XF Duan and WA Goddard and Y Huang, MATTER, 3, 1774-1790 (2020). (DOI: 10.1016/j.matt.2020.09.025) abstract

Statistics of dislocation avalanches in FCC and BCC metals: dislocation mechanisms and mean swept distances across microsample sizes and temperatures, J Alcala and J Ocenasek and J Varillas and JA El-Awady and JM Wheeler and J Michler, SCIENTIFIC REPORTS, 10, 19024 (2020). (DOI: 10.1038/s41598-020-75934-5) abstract

Effect of hydrogen on vacancy diffusion, SE Restrepo and H Lambert and AT Paxton, PHYSICAL REVIEW MATERIALS, 4, 113601 (2020). (DOI: 10.1103/PhysRevMaterials.4.113601) abstract

Electro-strengthening of the additively manufactured Ti-6Al-4V alloy, D Waryoba and Z Islam and T Reutzel and A Haque, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 798, 140062 (2020). (DOI: 10.1016/j.msea.2020.140062) abstract

Heat current anticorrelation effects leading to thermal conductivity reduction in nanoporous Si, LD Oliveira and SA Hosseini and A Greaney and N Neophytou, PHYSICAL REVIEW B, 102, 205405 (2020). (DOI: 10.1103/PhysRevB.102.205405) abstract

Data-Driven Polymer Model for Mechanistic Exploration of Diploid Genome Organization, YF Qi and A Reyes and SE Johnstone and MJ Aryee and BE Bernstein and B Zhang, BIOPHYSICAL JOURNAL, 119, 1905-1916 (2020). (DOI: 10.1016/j.bpj.2020.09.009) abstract

Modeling Fibrillogenesis of Collagen-Mimetic Molecules, AE Hafner and NG Gyori and CA Bench and LK Davis and A Saric, BIOPHYSICAL JOURNAL, 119, 1791-1799 (2020). (DOI: 10.1016/j.bpj.2020.09.013) abstract

Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations, A von Wedelstedt and HY Chen and G Kalies and RQ Snurr, LANGMUIR, 36, 13070-13078 (2020). (DOI: 10.1021/acs.langmuir.0c02527) abstract

Confinement effects on the mechanical heterogeneity of polymer fiber glasses, T Kwon and BJ Sung, PHYSICAL REVIEW E, 102, 052501 (2020). (DOI: 10.1103/PhysRevE.102.052501) abstract

Expanded scaling relations for locomotion in sloped or cohesive granular beds, Q Zhang and S Townsend and K Kamrin, PHYSICAL REVIEW FLUIDS, 5, 114301 (2020). (DOI: 10.1103/PhysRevFluids.5.114301) abstract

Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine-Learning-Based Deep Potential, WS Liang and GM Lu and JG Yu, ADVANCED THEORY AND SIMULATIONS, 3, 2000180 (2020). (DOI: 10.1002/adts.202000180) abstract

Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential, M Eckhoff and F Schonewald and M Risch and CA Volkert and PE Blochl and J Behler, PHYSICAL REVIEW B, 102, 174102 (2020). (DOI: 10.1103/PhysRevB.102.174102) abstract

Machine learning driven simulated deposition of carbon films: From low- density to diamondlike amorphous carbon, MA Caro and G Csanyi and T Laurila and VL Deringer, PHYSICAL REVIEW B, 102, 174201 (2020). (DOI: 10.1103/PhysRevB.102.174201) abstract

Prediction of the relaxation modulus of a fluoroelastomer using molecular dynamics simulation, E Tamir and S Srebnik and A Sidess, CHEMICAL ENGINEERING SCIENCE, 225, 115786 (2020). (DOI: 10.1016/j.ces.2020.115786) abstract

Effects of grain size and temperature on mechanical properties of nano- polycrystalline Nickel-cobalt alloy, XF Lu and CY Dong and X Guo and JQ Ren and HT Xue and FL Tang and YT Ding, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 9, 13161-13173 (2020). (DOI: 10.1016/j.jmrt.2020.09.060) abstract

Effect of oxidation degree on the thermal properties of graphene oxide, JJ Chen and LK Li, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 9, 13740-13748 (2020). (DOI: 10.1016/j.jmrt.2020.09.092) abstract

LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor, JF Yang and F Wang and YZ Chen and GF Hao and GF Yang, BRIEFINGS IN BIOINFORMATICS, 21, 2206-2218 (2020). (DOI: 10.1093/bib/bbz141) abstract

Shale gas transport mechanisms in inorganic and organic pores based on lattice Boltzmann simulation, P Hou and F Gao and J He and J Liu and Y Xue and ZP Zhang, ENERGY REPORTS, 6, 2641-2650 (2020). (DOI: 10.1016/j.egyr.2020.09.021) abstract

Solid-solid phase transition of tungsten induced by high pressure: A molecular dynamics simulation, XZ Deng and L Lang and YF Mo and KJ Dong and ZA Tian and WY Hu, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 30, 2980-2993 (2020). (DOI: 10.1016/S1003-6326(20)65436-X) abstract

Machine learning bridges local static structure with multiple properties in metallic glasses, Z Fan and J Ding and E Ma, MATERIALS TODAY, 40, 48-62 (2020). (DOI: 10.1016/j.mattod.2020.05.021) abstract

Supersonic voidions in 2D Morse lattice, IA Shepelev and SV Dmitriev and AA Kudreyko and MG Velarde and EA Korznikova, CHAOS SOLITONS & FRACTALS, 140, 110217 (2020). (DOI: 10.1016/j.chaos.2020.110217) abstract

Molecular Dynamics Simulation of CO2 Diffusion in a Carbonated Water- Decane System, L Yuan and CZ Zhao and YS Xu and Y Zhang, ENERGIES, 13, 6031 (2020). (DOI: 10.3390/en13226031) abstract

On the shuttling across the blood-brain barrier via tubule formation: Mechanism and cargo avidity bias, XH Tian and DM Leite and E Scarpa and S Nyberg and G Fullstone and J Forth and DL Matias and A Apriceno and A Poma and A Duro-Castano and M Vuyyuru and L Harker-Kirschneck and A Saric and ZP Zhang and P Xiang and B Fang and YP Tian and L Luo and L Rizzello and G Battaglia, SCIENCE ADVANCES, 6, eabc4397 (2020). (DOI: 10.1126/sciadv.abc4397) abstract

Nonlinear potential field in contact electrification, BJ Kulbago and J Chen, JOURNAL OF ELECTROSTATICS, 108, 103511 (2020). (DOI: 10.1016/j.elstat.2020.103511) abstract

Thermomechanical insight into the stability of nanoporous graphene membranes, ML Pereira and LA Ribeiro, FLATCHEM, 24, 100196 (2020). (DOI: 10.1016/j.flatc.2020.100196) abstract

Molecular Dynamics Simulation of Ultra-Fast Phase Transition in Water Nanofilms, M Porterfield and DA Borca-Tasciuc, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 142, 112501 (2020). (DOI: 10.1115/1.4047642) abstract

In-situ SEM compression of accordion-like multilayer MXenes, YX Li and CJ Wei and SH Huang and CL Wu and VN Mochalin, EXTREME MECHANICS LETTERS, 41, 101054 (2020). (DOI: 10.1016/j.eml.2020.101054) abstract

Star topology increases ballistic resistance in thin polymer films, A Giuntoli and NK Hansoge and S Keten, EXTREME MECHANICS LETTERS, 41, 101038 (2020). (DOI: 10.1016/j.eml.2020.101038) abstract

Leveraging Extraction Testing to Predict Patient Exposure to Polymeric Medical Device Leachables Using Physics-based Models, P Turner and RM Elder and K Nahan and A Talley and S Shah and TV Duncan and EM Sussman and DM Saylor, TOXICOLOGICAL SCIENCES, 178, 201-211 (2020). (DOI: 10.1093/toxsci/kfaa140) abstract

Study and Design of High Strength and Low Heat Generation Polymer Composites by Molecular Dynamics Simulation, RR Zhang and B Wu and P Chen and JS Qian, POLYMER-KOREA, 44, 804-808 (2020). (DOI: 10.7317/pk.2020.44.6.804) abstract

Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations, B Demir and DJ Searles, NANOMATERIALS, 10, 2181 (2020). (DOI: 10.3390/nano10112181) abstract

Molecular-replacement phasing using predicted protein structures from AWSEM-Suite, SK Jin and MD Miller and MC Chen and NP Schafer and XC Lin and X Chen and GN Phillips and PG Wolynes, IUCRJ, 7, 1168-1178 (2020). (DOI: 10.1107/S2052252520013494) abstract

Understanding Nanoparticle Toxicity to Direct a Safe-by-Design Approach in Cancer Nanomedicine, JA Damasco and S Ravi and JD Perez and DE Hagaman and MP Melancon, NANOMATERIALS, 10, 2186 (2020). (DOI: 10.3390/nano10112186) abstract

Polymer Conformations, Entanglements and Dynamics in Ionic Nanocomposites: A Molecular Dynamics Study, A Moghimikheirabadi and C Mugemana and M Kroger and AV Karatrantos, POLYMERS, 12, 2591 (2020). (DOI: 10.3390/polym12112591) abstract

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding, U Kapoor and A Kulshreshtha and A Jayaraman, POLYMERS, 12, 2764 (2020). (DOI: 10.3390/polym12112764) abstract

Optical Diagnostics of Supercritical CO2 and CO2-Ethanol Mixture in the Widom Delta, E Mareev and T Semenov and A Lazarev and N Minaev and A Sviridov and F Potemkin and V Gordienko, MOLECULES, 25, 5424 (2020). (DOI: 10.3390/molecules25225424) abstract

Computer-Aided Design of Boron Nitride-Based Membranes with Armchair and Zigzag Nanopores for Efficient Water Desalination, AA Tsukanov and EV Shilko, MATERIALS, 13, 5256 (2020). (DOI: 10.3390/ma13225256) abstract

Investigation of Silicon Carbide Oxidation Mechanism Using ReaxFF Molecular Dynamics Simulation, T Park and C Park and J Jung and GJ Yun, JOURNAL OF SPACECRAFT AND ROCKETS, 57, 1328-1334 (2020). (DOI: 10.2514/1.A34669) abstract

Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments, F Simeski and AMP Boelens and M Ihme, ENERGIES, 13, 5976 (2020). (DOI: 10.3390/en13225976) abstract

Effects of Topological Constraints on Penetration Structures of Semi- Flexible Ring Polymers, FC Guo and K Li and JX Wu and LL He and LX Zhang, POLYMERS, 12, 2659 (2020). (DOI: 10.3390/polym12112659) abstract

Topological Disentanglement of Linear Polymers under Tension, M Caraglio and B Marcone and F Baldovin and E Orlandini and AL Stella, POLYMERS, 12, 2580 (2020). (DOI: 10.3390/polym12112580) abstract

Size-Dependent Mechanical Properties of Amorphous SiO2 Nanowires: A Molecular Dynamics Study, K Sun and J Chen and BJ Wu and LB Wang and L Fang, MATERIALS, 13, 5110 (2020). (DOI: 10.3390/ma13225110) abstract

Interaction Patterns for Staggered Assembly of Fibrils from Semiflexible Chains, A Jongeling and C Svaneborg and R de Vries, SYMMETRY-BASEL, 12, 1926 (2020). (DOI: 10.3390/sym12111926) abstract

Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations, P Beranek and P Posocco and Z Posel, POLYMERS, 12, 2462 (2020). (DOI: 10.3390/polym12112462) abstract

Molecular Dynamics Study on the Impact of Cu Clusters at the BCC-Fe Grain Boundary on the Tensile Properties of Crystal, HC Zhang and XF Wang and HR Li and CQ Li and YG Li, METALS, 10, 1533 (2020). (DOI: 10.3390/met10111533) abstract

Crystallization of FCC and BCC Liquid Metals Studied by Molecular Dynamics Simulation, DV Louzguine-Luzgin and AI Bazlov, METALS, 10, 1532 (2020). (DOI: 10.3390/met10111532) abstract

Molecular Dynamics Simulation of Dislocation Plasticity Mechanism of Nanoscale Ductile Materials in the Cold Gas Dynamic Spray Process, ST Oyinbo and TC Jen, COATINGS, 10, 1079 (2020). (DOI: 10.3390/coatings10111079) abstract

Drop Your Thesis! 2018 results: 4.74 seconds of microgravity conditions to enable future cubesat landings on asteroids, F Gautier and E Sitepu and C Le Blay and G Kersey and JP Sanchez, ACTA ASTRONAUTICA, 176, 139-155 (2020). (DOI: 10.1016/j.actaastro.2020.06.003) abstract

Performance of Cu-Ag Thin Films as Diffusion Barrier Layer, PH Sung and TC Chen, COATINGS, 10, 1087 (2020). (DOI: 10.3390/coatings10111087) abstract

Effect of particle surface corrugation on colloidal interactions, T Kamarainen and BL Tardy and SJ Nikkhah and P Batys and M Sammalkorpi and OJ Rojas, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 579, 794-804 (2020). (DOI: 10.1016/j.jcis.2020.06.082) abstract

Brittle-fracture simulations of curved cleavage cracks in alpha-iron: A molecular dynamics study, T Suzudo and K Ebihara and T Tsuru, AIP ADVANCES, 10, 115209 (2020). (DOI: 10.1063/5.0026659) abstract

Solid solution softening in dislocation-starved Mg-Al alloys, MS Nitol and S Adibi and CD Barrett and JW Wilkerson, MECHANICS OF MATERIALS, 150, 103588 (2020). (DOI: 10.1016/j.mechmat.2020.103588) abstract

Atomistic investigation of hydrogen induced decohesion of Ni grain boundaries, JQ Li and C Lu and LQ Pei and C Zhang and R Wang, MECHANICS OF MATERIALS, 150, 103586 (2020). (DOI: 10.1016/j.mechmat.2020.103586) abstract

PANNA: Properties from Artificial Neural Network Architectures, R Lot and F Pellegrini and Y Shaidu and E Kucukbenli, COMPUTER PHYSICS COMMUNICATIONS, 256, 107402 (2020). (DOI: 10.1016/j.cpc.2020.107402) abstract

LBsoft: A parallel open-source software for simulation of colloidal systems, F Bonaccorso and A Montessori and A Tiribocchi and G Amati and M Bernaschi and M Lauricella and S Succi, COMPUTER PHYSICS COMMUNICATIONS, 256, 107455 (2020). (DOI: 10.1016/j.cpc.2020.107455) abstract

FLAME: A library of atomistic modeling environments, M Amsler and S Rostami and H Tahmasbi and ER Khajehpasha and S Faraji and R Rasoulkhani and SA Ghasemi, COMPUTER PHYSICS COMMUNICATIONS, 256, 107415 (2020). (DOI: 10.1016/j.cpc.2020.107415) abstract

Graphdiyne family-tunable solution to shock resistance, K Xia and HF Zhan and XJ Zhang and ZY Li, MATERIALS RESEARCH EXPRESS, 7, 115602 (2020). (DOI: 10.1088/2053-1591/abc771) abstract

Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale, K Talaat and MS El-Genk and B Cowen, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 118, 104880 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104880) abstract

Study the time evolution of nanofluid flow in a microchannel with various sizes of Fe nanoparticle using molecular dynamics simulation, A Arjmandfard and D Toghraie and B Mehmandoust and M Hashemian and A Karimipour, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 118, 104874 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104874) abstract

On the grain size dependence of shock responses in nanocrystalline sic ceramics at high strain rates, WH Li and EN Hahn and XH Yao and TC Germann and B Feng and XQ Zhang, ACTA MATERIALIA, 200, 632-651 (2020). (DOI: 10.1016/j.actamat.2020.09.044) abstract

Mechanical degradation due to vacancies produced by grain boundary corrosion of steel, D Yavas and T Phan and LM Xiong and KR Hebert and AF Bastawros, ACTA MATERIALIA, 200, 471-480 (2020). (DOI: 10.1016/j.actamat.2020.08.080) abstract

Wear-induced microstructural evolution of nanocrystalline aluminum and the role of zirconium dopants, YQ Shi and I Szlufarska, ACTA MATERIALIA, 200, 432-441 (2020). (DOI: 10.1016/j.actamat.2020.09.005) abstract

Influence of step structure on preferred orientation relationships of Ag deposited on Ni(111), D Chatain and S Singh and B Courtois and J Silvent and E Verzeroli and GS Rohrer and M De Graef and P Wynblatt, ACTA MATERIALIA, 200, 287-296 (2020). (DOI: 10.1016/j.actamat.2020.08.082) abstract

Heterogeneous solute segregation suppresses strain localization in nanocrystalline Ag-Ni alloys, ZL Pan and F Sansoz, ACTA MATERIALIA, 200, 91-100 (2020). (DOI: 10.1016/j.actamat.2020.08.074) abstract

Interfacial Thermal Conductance across Graphene/MoS2 van der Waals Heterostructures, S Wu and JF Wang and HQ Xie and ZX Guo, ENERGIES, 13, 5851 (2020). (DOI: 10.3390/en13215851) abstract

Energy stored in nanoscale water capillary bridges formed between chemically heterogeneous surfaces with circular patches*, BZ Tang and XJ Yu and SV Buldyrev and N Giovambattista and LM Xu, CHINESE PHYSICS B, 29, 114703 (2020). (DOI: 10.1088/1674-1056/abb664) abstract

Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces, AM Miraz and N Dhariwal and WJ Meng and BR Ramachandran and CD Wick, MATERIALS & DESIGN, 196, 109123 (2020). (DOI: 10.1016/j.matdes.2020.109123) abstract

Pore size effect on selective gas transport in shale nanopores, TA Ho and YF Wang, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 83, 103543 (2020). (DOI: 10.1016/j.jngse.2020.103543) abstract

Voltage-gated multilayer graphene nanochannel for K+/Na+ separation: A molecular dynamics study, K Gong and TM Fang and T Wan and YG Yan and W Li and J Zhang, JOURNAL OF MOLECULAR LIQUIDS, 317, 114025 (2020). (DOI: 10.1016/j.molliq.2020.114025) abstract

The study of atomic porosity effect on water/Fe nanofluid flow in a microchannel with a molecular dynamics method, A Arjmandfard and D Toghraie and B Mehmandoust and M Hashemian and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 317, 114291 (2020). (DOI: 10.1016/j.molliq.2020.114291) abstract

Interlayer friction and superlubricity in bilayer graphene and MoS2/MoSe2 van der Waals heterostructures, GL Ru and WH Qi and KW Tang and YR Wei and TW Xue, TRIBOLOGY INTERNATIONAL, 151, 106483 (2020). (DOI: 10.1016/j.triboint.2020.106483) abstract

Mechanisms of friction and wear reduction by h-BN nanosheet and spherical W nanoparticle additives to base oil: Experimental study and molecular dynamics simulation, AV Bondarev and A Fraile and T Polcar and DV Shtansky, TRIBOLOGY INTERNATIONAL, 151, 106493 (2020). (DOI: 10.1016/j.triboint.2020.106493) abstract

Elinvar effect in beta-Ti simulated by on-the-fly trained moment tensor potential, AV Shapeev and EV Podryabinkin and K Gubaev and F Tasnadi and IA Abrikosov, NEW JOURNAL OF PHYSICS, 22, 113005 (2020). (DOI: 10.1088/1367-2630/abc392) abstract

Fullerene rotational dynamics generate disordered configurations that suppress thermal conductivity in superatomic crystals, Q Liang and M Bartnof and YL He and JA Malen and AJH McGaughey, NANOSCALE HORIZONS, 5, 1524-1529 (2020). (DOI: 10.1039/d0nh00358a) abstract

Atomic-scale structural evolution and welding deformations of laser welded joints in Ag nanowire connectors on homogeneous substrates, SY Luan and ST Yu and CQ Gui and SJ Zhou, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, 115002 (2020). (DOI: 10.35848/1347-4065/abc02b) abstract

Gradient microstructure induced shear band constraint, delocalization, and delayed failure in CuZr nanoglasses, SY Yuan and PS Branicio, INTERNATIONAL JOURNAL OF PLASTICITY, 134, 102845 (2020). (DOI: 10.1016/j.ijplas.2020.102845) abstract

Slip of low-angle tilt grain boundary (110) in FCC metals at perpendicular shear, EV Fomin and AE Mayer, INTERNATIONAL JOURNAL OF PLASTICITY, 134, 102843 (2020). (DOI: 10.1016/j.ijplas.2020.102843) abstract

Selecting an Appropriate Shear Plate Configuration to Measure Elastic Wave Velocities, M Otsubo and C O'Sullivan and S Ackerley and D Parker, GEOTECHNICAL TESTING JOURNAL, 43, 1519-1540 (2020). (DOI: 10.1520/GTJ20180146) abstract

Coarse-grained molecular dynamics simulations study of the conformational properties of single polyelectrolyte diblock copolymers, M Samanta and S Chaudhury, BIOPHYSICAL CHEMISTRY, 266, 106437 (2020). (DOI: 10.1016/j.bpc.2020.106437) abstract

Selection and mechanical evaluation of gamma/gamma boundary in gamma- TiAl alloy, JH Zhang and CY Teng and ZC Meng and HS Xu and L Yang and DS Xu and R Yang, INTERMETALLICS, 126, 106946 (2020). (DOI: 10.1016/j.intermet.2020.106946) abstract

Structural mechanism of glass forming ability in Zr-based binary alloys, MF Li and CY Song and YF Wang and YS Cho and QS Zeng and JY Kim and BF Malomo and L Yang and DS Kim, INTERMETALLICS, 126, 106911 (2020). (DOI: 10.1016/j.intermet.2020.106911) abstract

Morphologies of spherical bidisperse polyelectrolyte brushes in the presence of trivalent counterions, Y Li and QH Hao and SY Xia and DX Yan and HG Tan, CHEMICAL PHYSICS, 539, 110941 (2020). (DOI: 10.1016/j.chemphys.2020.110941) abstract

A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images, GD Forster and A Castan and A Loiseau and J Nelayah and D Alloyeau and F Fossard and C Bichara and H Amara, CARBON, 169, 465-474 (2020). (DOI: 10.1016/j.carbon.2020.06.086) abstract

Edge effect on interlayer shear in multilayer two-dimensional material assemblies, ZZ He and YB Zhu and HG Wu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 204, 128-137 (2020). (DOI: 10.1016/j.ijsolstr.2020.08.021) abstract

Ionic and thermal conductivity of pure and doped ceria by molecular dynamics, S Grieshammer and L Momenzadeh and IV Belova and GE Murch, SOLID STATE IONICS, 355, 115424 (2020). (DOI: 10.1016/j.ssi.2020.115424) abstract

Nanoindentation of ZrH2 by molecular dynamics simulation, LY Shi and ML Fullarton and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 540, 152391 (2020). (DOI: 10.1016/j.jnucmat.2020.152391) abstract

Experimentally guided MD simulation to enhance the shape memory behavior of polymer-based nanocomposites: Towards elaborating the underlying mechanism, M Amini and K Hasheminejad and A Montazeri, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 138, 106055 (2020). (DOI: 10.1016/j.compositesa.2020.106055) abstract

Electronic stopping in molecular dynamics simulations of cascades in 3C-SiC, E Zarkadoula and G Samolyuk and YW Zhang and WJ Weber, JOURNAL OF NUCLEAR MATERIALS, 540, 152371 (2020). (DOI: 10.1016/j.jnucmat.2020.152371) abstract

A quantitative analysis of an in situ Xe ion implantation experiment on single crystal molybdenum via a molecular dynamics informed kinetic rate theory simulation, D Yun and J Rest and WH Zhang and X Xie and WB Liu and L Gu, JOURNAL OF NUCLEAR MATERIALS, 540, 152409 (2020). (DOI: 10.1016/j.jnucmat.2020.152409) abstract

Atomistic modeling of hardening in spinodally-decomposed Fe-Cr binary alloys, T Suzudo and H Takamizawa and Y Nishiyama and A Caro and T Toyama and Y Nagai, JOURNAL OF NUCLEAR MATERIALS, 540, 152306 (2020). (DOI: 10.1016/j.jnucmat.2020.152306) abstract

Thermal conductivity variation in uranium dioxide with gadolinia additions, MJ Qin and SC Middleburgh and MWD Cooper and MJD Rushton and M Puide and EY Kuo and RW Grimes and GR Lumpkin, JOURNAL OF NUCLEAR MATERIALS, 540, 152258 (2020). (DOI: 10.1016/j.jnucmat.2020.152258) abstract

Atomistic calculations of the surface energy as a function of composition and temperature in gamma U-Zr to inform fuel performance modeling, B Beeler and A Casagranda and L Aagesen and YF Zhang and S Novascone, JOURNAL OF NUCLEAR MATERIALS, 540, 152271 (2020). (DOI: 10.1016/j.jnucmat.2020.152271) abstract

Chromium carbide micro-whiskers: Preparation and strengthening effects in extreme conditions with experiments and molecular dynamics simulations, MC Wang and ZJ Feng and CX Zhai and QJ Zhou and T Wei and JC Liu, JOURNAL OF SOLID STATE CHEMISTRY, 291, 121598 (2020). (DOI: 10.1016/j.jssc.2020.121598) abstract

In situ formation of rare-earth-doped nanoparticles in a silica matrix from Molecular Dynamics simulations, J Turlier and J Fourmont and X Bidault and W Blanc and S Chaussedent, CERAMICS INTERNATIONAL, 46, 26264-26272 (2020). (DOI: 10.1016/j.ceramint.2020.03.293) abstract

Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behaviours, RC Sun and PG Liu and H Qi and WC Wang and FW Lv and JP Liu, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 100, 107667 (2020). (DOI: 10.1016/j.jmgm.2020.107667) abstract

Theoretical study of collision dynamics of fullerenes on graphenylene and porous graphene membranes, R Brandolt and R Paupitz, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 100, 107664 (2020). (DOI: 10.1016/j.jmgm.2020.107664) abstract

Efficient adsorption of endocrine-disrupting pesticides from water with a reusable magnetic covalent organic framework, V Romero and SPS Fernandes and P Kovar and M Psenicka and YV Kolen'ko and LM Salonen and B Espina, MICROPOROUS AND MESOPOROUS MATERIALS, 307, 110523 (2020). (DOI: 10.1016/j.micromeso.2020.110523) abstract

Mesomechanics of a three-dimensional spider web, I Su and MJ Buehler, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 144, 104096 (2020). (DOI: 10.1016/j.jmps.2020.104096) abstract

Noise filtering in atomistic stress calculations for crystalline materials, M Shi and NC Admal and EB Tadmor, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 144, 104083 (2020). (DOI: 10.1016/j.jmps.2020.104083) abstract

Grain size effect on the mechanical behaviors in nanocrystalline Cu-Ag alloy with grain boundary affect zone segregation, F Zhang and G Li and DS Zhu and JQ Zhou, MATERIALS LETTERS, 278, 128406 (2020). (DOI: 10.1016/j.matlet.2020.128406) abstract

Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys, S Kavousi and BR Novak and J Hoyt and D Moldovan, COMPUTATIONAL MATERIALS SCIENCE, 184, 109854 (2020). (DOI: 10.1016/j.commatsci.2020.109854) abstract

Visualizing oxidation of Cu nanoparticles at atomic resolution during the reverse water-gas shift reaction, M Hu and J He and RJ Guo and WJ Yuan and W Xi and J Luo and Y Ding, CATALYSIS COMMUNICATIONS, 146, 106129 (2020). (DOI: 10.1016/j.catcom.2020.106129) abstract

Atomic simulation of crystal orientation effect on coating surface generation mechanisms in cold spray, PY Zhao and Q Zhang and YB Guo and H Liu and ZQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 184, 109859 (2020). (DOI: 10.1016/j.commatsci.2020.109859) abstract

Grain boundary structure search by using an evolutionary algorithm with effective mutation methods, CM Yang and MF Zhang and L Qi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109812 (2020). (DOI: 10.1016/j.commatsci.2020.109812) abstract

The solid-liquid interface free energy of Al: A comparison between molecular dynamics calculations and experimental measurements, R Yan and SD Ma and WZ Sun and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 184, 109910 (2020). (DOI: 10.1016/j.commatsci.2020.109910) abstract

10-12 twin boundaries migration accompanied by void in magnesium, CL Xu and L Yuan and DB Shan and B Guo, COMPUTATIONAL MATERIALS SCIENCE, 184, 109857 (2020). (DOI: 10.1016/j.commatsci.2020.109857) abstract

Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous, X Wu and Q Han, COMPUTATIONAL MATERIALS SCIENCE, 184, 109938 (2020). (DOI: 10.1016/j.commatsci.2020.109938) abstract

Nano-cutting mechanical properties and microstructure evolution mechanism of amorphous/single crystal alloy interface, PC Wang and JG Yu and QX Zhang, COMPUTATIONAL MATERIALS SCIENCE, 184, 109915 (2020). (DOI: 10.1016/j.commatsci.2020.109915) abstract

Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction, CC Wang and X Song and XT Shen and FH Sun, COMPUTATIONAL MATERIALS SCIENCE, 184, 109862 (2020). (DOI: 10.1016/j.commatsci.2020.109862) abstract

Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticles, A Thomas and NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 184, 109872 (2020). (DOI: 10.1016/j.commatsci.2020.109872) abstract

Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems, S Starikov and I Gordeev and Y Lysogorskiy and L Kolotova and S Makarov, COMPUTATIONAL MATERIALS SCIENCE, 184, 109891 (2020). (DOI: 10.1016/j.commatsci.2020.109891) abstract

On the nature of the structural transitions between anti-Mackay stacking, chiral stacking and their thermal stability in AgCu nanoalloys, M Settem and AK Kanjarla, COMPUTATIONAL MATERIALS SCIENCE, 184, 109822 (2020). (DOI: 10.1016/j.commatsci.2020.109822) abstract

Atomistic simulation of interfacial properties and damage mechanism in graphene nanoplatelet/epoxy composites, AA Sahraei and AH Mokarizadeh and M Foroutan and D George and D Rodrigue and M Baniassadi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109888 (2020). (DOI: 10.1016/j.commatsci.2020.109888) abstract

Influence of rolling temperature on the structural evolution and residual stress generation of nanocrystalline Nickel during nano-rolling process, KV Reddy and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 184, 109935 (2020). (DOI: 10.1016/j.commatsci.2020.109935) abstract

Tuning thermal resistance of SiC crystal/amorphous layered nanostructures via changing layer thickness, QF Liu and WS Yu and H Luo and X Ren and SP Shen, COMPUTATIONAL MATERIALS SCIENCE, 184, 109868 (2020). (DOI: 10.1016/j.commatsci.2020.109868) abstract

Effect of interatomic potentials on modeling the nanostructure of amorphous carbon by liquid quenching method, QK Liu and LQ Li and YR Jeng and GY Zhang and CJ Shuai and XH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 184, 109939 (2020). (DOI: 10.1016/j.commatsci.2020.109939) abstract

Atomistic simulations of the face-centered-cubic-to-hexagonal-close- packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression, KT Hsieh and YY Lin and CH Lu and JR Yang and PK Liaw and CL Kuo, COMPUTATIONAL MATERIALS SCIENCE, 184, 109864 (2020). (DOI: 10.1016/j.commatsci.2020.109864) abstract

Migration energy barriers and diffusion anisotropy of point defects on tungsten surfaces, JN Hao and S JIn and GH Lu and HX Xu, COMPUTATIONAL MATERIALS SCIENCE, 184, 109893 (2020). (DOI: 10.1016/j.commatsci.2020.109893) abstract

Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation, T Fukuya and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 184, 109880 (2020). (DOI: 10.1016/j.commatsci.2020.109880) abstract

Reliability of molecular dynamics interatomic potentials for modeling of titanium in additive manufacturing processes, SA Etesami and M Laradji and E Asadi, COMPUTATIONAL MATERIALS SCIENCE, 184, 109883 (2020). (DOI: 10.1016/j.commatsci.2020.109883) abstract

Role of geometric shapes on the load transfer in graphene-PMMA nanocomposites, P Ding and JY Wu and J Zhang and JY Shao and WH Tang and GZ Hou and LY Zhang and XM Chen, COMPUTATIONAL MATERIALS SCIENCE, 184, 109863 (2020). (DOI: 10.1016/j.commatsci.2020.109863) abstract

Molecular dynamics study of the mechanical behaviour of ultrathin polymer-metal multilayers under extreme dynamic conditions, MAN Dewapriya and RE Miller, COMPUTATIONAL MATERIALS SCIENCE, 184, 109951 (2020). (DOI: 10.1016/j.commatsci.2020.109951) abstract

Shear transformation zones structure characterization in Cu50Zr50 metallic glasses under tensile test, N Amigo and F Urbina and F Valencia, COMPUTATIONAL MATERIALS SCIENCE, 184, 109941 (2020). (DOI: 10.1016/j.commatsci.2020.109941) abstract

The role of brine in gas adsorption and dissolution in kerogen nanopores for enhanced gas recovery and CO2 sequestration, J Zhou and ZH Jin and KH Luo, CHEMICAL ENGINEERING JOURNAL, 399, 125704 (2020). (DOI: 10.1016/j.cej.2020.125704) abstract

Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations, L El Atouani and K Sbiaai and A Hasnaoui, SURFACE SCIENCE, 701, 121655 (2020). (DOI: 10.1016/j.susc.2020.121655) abstract

Insights into the mechanisms affecting water/oil interfacial tension as a function of salt types and concentrations, M Alhosani and D Asthagiri and M Puerto and WG Chapman, FLUID PHASE EQUILIBRIA, 522, 112771 (2020). (DOI: 10.1016/j.fluid.2020.112771) abstract

OpenFSI: A highly efficient and portable fluid-structure simulation package based on immersed-boundary method, HL Ye and ZQ Shen and WK Xian and T Zhang and S Tang and Y Li, COMPUTER PHYSICS COMMUNICATIONS, 256, 107463 (2020). (DOI: 10.1016/j.cpc.2020.107463) abstract

Cooling rate dependence of Ni-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing: An experimental and reactive molecular dynamics study, XW Li and HC Li and KR Lee and AY Wang, APPLIED SURFACE SCIENCE, 529, 147042 (2020). (DOI: 10.1016/j.apsusc.2020.147042) abstract

Filamentary and interface switching of CMOS-compatible Ta2O5 memristor for non-volatile memory and synaptic devices, JH Ryu and F Hussain and C Mahata and M Ismail and Y Abbas and MH Kim and C Choi and BG Park and S Kim, APPLIED SURFACE SCIENCE, 529, 147167 (2020). (DOI: 10.1016/j.apsusc.2020.147167) abstract

Anharmonicities in the temperature-dependent bending rigidity of BC3 monolayer, MS Mrudul and S Thomas and KM Ajith, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 146, 109574 (2020). (DOI: 10.1016/j.jpcs.2020.109574) abstract

Between supercritical liquids and gases - Reconciling dynamic and thermodynamic state transitions, DT Banuti and M Raju and M Ihme, JOURNAL OF SUPERCRITICAL FLUIDS, 165, 104895 (2020). (DOI: 10.1016/j.supflu.2020.104895) abstract

Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations, PK Roy and K Kumar and FM Thakkar and AD Pathak and KG Ayappa and PK Maiti, JOURNAL OF MEMBRANE SCIENCE, 613, 118377 (2020). (DOI: 10.1016/j.memsci.2020.118377) abstract

Water and humic acid transport in graphene-derived membrane: Mechanisms and implications to functional membrane design, LL Qin and JE Tobiason and HO Huang, JOURNAL OF MEMBRANE SCIENCE, 613, 118441 (2020). (DOI: 10.1016/j.memsci.2020.118441) abstract

Near-ideal strength and large compressive deformability of a nano-dual- phase glass-crystal alloy in sub-micron, G Wu and LG Sun and LL Zhu and C Liu and Q Wang and Y Bao and J Lu, SCRIPTA MATERIALIA, 188, 290-295 (2020). (DOI: 10.1016/j.scriptamat.2020.07.056) abstract

Ferroelasticity in MgSiO3 bridgmanite: Assessing the intrinsic structure and motion of ((1)over-bar10) twin walls with atomic-scale simulations, P Hirel and P Carrez and P Cordier, SCRIPTA MATERIALIA, 188, 102-106 (2020). (DOI: 10.1016/j.scriptamat.2020.07.016) abstract

Load- and Size Effects of the Diamond Friction Coefficient at the Nanoscale, HZ Liu and WJ Zong and X Cheng, TRIBOLOGY LETTERS, 68, 120 (2020). (DOI: 10.1007/s11249-020-01360-3) abstract

Effect of crystal orientation on the size effects of nano-scale fcc metals, M Bagheripoor and R Klassen, MATERIALS SCIENCE AND TECHNOLOGY, 36, 1829-1850 (2020). (DOI: 10.1080/02670836.2020.1839193) abstract

Autonomously revealing hidden local structures in supercooled liquids, E Boattini and S Marin-Aguilar and S Mitra and G Foffi and F Smallenburg and L Filion, NATURE COMMUNICATIONS, 11, 5479 (2020). (DOI: 10.1038/s41467-020-19286-8) abstract

Effects of grafting oxygen atoms on the tribological properties of graphene: Molecular dynamics simulation and experimental analysis, R Yuan and P Li and L Chen and J Yuan and BH Xu and GQ Sun and EL Ding and JM Chen, APPLIED SURFACE SCIENCE, 528, 147045 (2020). (DOI: 10.1016/j.apsusc.2020.147045) abstract

Numerical and experimental investigation on ductile deformation and subsurface defects of monocrystalline silicon during nano-scratching, B Liu and ZW Xu and C Chen and R Li and X Gao and L Liang, APPLIED SURFACE SCIENCE, 528, 147034 (2020). (DOI: 10.1016/j.apsusc.2020.147034) abstract

Improving interfacial shear strength between graphene sheets by strain- induced wrinkles, SY Zhao and YY Zhang and J Yang and S Kitipornchai, CARBON, 168, 135-143 (2020). (DOI: 10.1016/j.carbon.2020.06.054) abstract

Effects of defects on heat conduction of graphene/hexagonal boron nitride heterointerface, YC Pan and L Li and XM Yuan and J Guo and P Yang, PHYSICS LETTERS A, 384, 126774 (2020). (DOI: 10.1016/j.physleta.2020.126774) abstract

Mechanical properties of kirigami phosphorene via molecular dynamics simulation, M Gamil and QH Zeng and YY Zhang, PHYSICS LETTERS A, 384, 126784 (2020). (DOI: 10.1016/j.physleta.2020.126784) abstract

Transport behavior of pressure-driven electrolyte solution through a surface-charged nanochannel, GX Cao, NANOTECHNOLOGY, 31, 445404 (2020). (DOI: 10.1088/1361-6528/aba8bb) abstract

A general-purpose machine-learning force field for bulk and nanostructured phosphorus, VL Deringer and MA Caro and G Csanyi, NATURE COMMUNICATIONS, 11, 5461 (2020). (DOI: 10.1038/s41467-020-19168-z) abstract

Predicting the Rate of Homogeneous Intermetallic Nucleation within Steep Composition Gradients, P Yi and DH Ruan and TP Weihs and ML Falk, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23807-23814 (2020). (DOI: 10.1021/acs.jpcc.0c08591) abstract

Ultrafast formation of a transient two-dimensional diamondlike structure in twisted bilayer graphene, D Luo and DD Hui and B Wen and RK Li and J Yang and XZ Shen and AH Reid and S Weathersby and ME Kozina and S Park and Y Ren and TD Loeffler and SKRS Sankaranarayanan and MKY Chan and X Wang and JS Tian and I Arslan and XJ Wang and T Rajh and JG Wen, PHYSICAL REVIEW B, 102, 155431 (2020). (DOI: 10.1103/PhysRevB.102.155431) abstract

Effect of bilayer stacking on the atomic and electronic structure of twisted double bilayer graphene, X Liang and ZAH Goodwin and V Vitale and F Corsetti and AA Mostofi and J Lischner, PHYSICAL REVIEW B, 102, 155146 (2020). (DOI: 10.1103/PhysRevB.102.155146) abstract

Extracting grain boundary motion in Cu-Al alloy from atomistic simulations, XB Li and HL Sun and YX Pu and CW Mi, JOURNAL OF MATERIALS RESEARCH, 35, 2701-2708 (2020). (DOI: 10.1557/jmr.2020.226) abstract

Modeling of Cell-Mediated Self-Assembled Colloidal Scaffolds, CS Dias and CA Custodio and GC Antunes and MMT da Gama and JF Mano and NAM Araujo, ACS APPLIED MATERIALS & INTERFACES, 12, 48321-48328 (2020). (DOI: 10.1021/acsami.0c13457) abstract

Turning a Superhydrophilic Surface Weakly Hydrophilic: Topological Wetting States, YR Gao and CQ Zhu and C Zuhlke and D Alexander and JS Francisco and XC Zeng, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 18491-18502 (2020). (DOI: 10.1021/jacs.0c07224) abstract

Molecular dynamics modeling of lithium ion intercalation induced change in the mechanical properties of LixMn2O4, R Tyagi and S Srinivasan, JOURNAL OF CHEMICAL PHYSICS, 153, 164712 (2020). (DOI: 10.1063/5.0020823) abstract

Macroscopic surface charges from microscopic simulations, T Sayer and SJ Cox, JOURNAL OF CHEMICAL PHYSICS, 153, 164709 (2020). (DOI: 10.1063/5.0022596) abstract

Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface, P Raiteri and P Kraus and JD Gale, JOURNAL OF CHEMICAL PHYSICS, 153, 164714 (2020). (DOI: 10.1063/5.0027876) abstract

Thermostat-induced spurious interfacial resistance in non-equilibrium molecular dynamics simulations of solid-liquid and solid-solid systems, D Ghatage and G Tomar and RK Shukla, JOURNAL OF CHEMICAL PHYSICS, 153, 164110 (2020). (DOI: 10.1063/5.0019665) abstract

Non-dilute helium-related defect interactions in the near-surface region of plasma-exposed tungsten, A Weerasinghe and L Hu and KD Hammond and BD Wirth and D Maroudas, JOURNAL OF APPLIED PHYSICS, 128, 165109 (2020). (DOI: 10.1063/5.0023356) abstract

Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels, M Eckhoff and KN Lausch and PE Blochl and J Behler, JOURNAL OF CHEMICAL PHYSICS, 153, 164107 (2020). (DOI: 10.1063/5.0021452) abstract

Heat conduction in polymer chains with controlled end-to-end distance, M Dinpajooh and A Nitzan, JOURNAL OF CHEMICAL PHYSICS, 153, 164903 (2020). (DOI: 10.1063/5.0023085) abstract

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks, J Ruza and WJ Wang and D Schwalbe- Koda and S Axelrod and WH Harris and R Gomez-Bombarelli, JOURNAL OF CHEMICAL PHYSICS, 153, 164501 (2020). (DOI: 10.1063/5.0022431) abstract

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective, S Roy and F Wu and HM Wang and AS Ivanov and S Sharma and P Halstenberg and SK Gill and AMM Abeykoon and G Kwon and M Topsakal and B Layne and K Sasaki and Y Zhang and SM Mahurin and S Dai and CJ Margulis and EJ Maginn and VS Bryantsev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22900-22917 (2020). (DOI: 10.1039/d0cp03672b) abstract

Understanding the binary interactions of noble metal and semiconductor nanoparticles, HOS Yadav, SOFT MATTER, 16, 9262-9272 (2020). (DOI: 10.1039/d0sm00949k) abstract

Assembly of Polymer-Grafted Nanoparticles in Polymer Matrices, C Koh and GS Grest and SK Kumar, ACS NANO, 14, 13491-13499 (2020). (DOI: 10.1021/acsnano.0c05495) abstract

van der Waals Epitaxy of Soft Twisted Bilayers: Lattice Relaxation and Mass Density Waves, C Jin and BC Olsen and EJ Luber and JM Buriak, ACS NANO, 14, 13441-13450 (2020). (DOI: 10.1021/acsnano.0c05310) abstract

The Effects of p-Azidophenylalanine Incorporation on Protein Structure and Stability, JW Wilkerson and AK Smith and KM Wilding and BC Bundy and TA Knotts, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 5117-5125 (2020). (DOI: 10.1021/acs.jcim.0c00725) abstract

Self-Learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze Game, N Kikkawa and S Kajita and K Takechi, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 4904-4911 (2020). (DOI: 10.1021/acs.jcim.0c00692) abstract

SBA-16-Mediated Nanoparticles Enabling Accelerated Kinetics in Cyclic Methane Conversion to Syngas at Low Temperatures, Y Liu and L Qin and JH Pan and YY Chen and JW Goetze and DK Xu and JA Fan and LS Fan, ACS APPLIED ENERGY MATERIALS, 3, 9833-9840 (2020). (DOI: 10.1021/acsaem.0c01495) abstract

Unveiling the atomic-scale origins of high damage tolerance of single- crystal high entropy alloys, J Li and HT Chen and QF He and QH Fang and B Liu and C Jiang and Y Liu and Y Yang and PK Liaw, PHYSICAL REVIEW MATERIALS, 4, 103612 (2020). (DOI: 10.1103/PhysRevMaterials.4.103612) abstract

Twisted bilayer graphene as a linear nanoactuator, ZS Meng and ZY Wu and J Carrete and Z Wang, PHYSICAL REVIEW B, 102, 155424 (2020). (DOI: 10.1103/PhysRevB.102.155424) abstract

Ideal and limiting strength of a Lennard-Jones crystal at temperatures lower than the melting line endpoint temperature: molecular dynamics simulation, VG Baidakov and SP Protsenko, MOLECULAR SIMULATION, 46, 1417-1425 (2020). (DOI: 10.1080/08927022.2020.1836371) abstract

Molecular Dynamics Simulation of Chiral Carbon Nanothread Bundles for Nanofiber Applications, P Wang and HF Zhan and YT Gu, ACS APPLIED NANO MATERIALS, 3, 10218-10225 (2020). (DOI: 10.1021/acsanm.0c02183) abstract

Effect of Solid-Liquid Interactions on Substrate Wettability and Dynamic Spreading of Nanodroplets: A Molecular Dynamics Study, HB A and ZB Yang and R Hu and YF Chen and L Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 23260-23269 (2020). (DOI: 10.1021/acs.jpcc.0c07919) abstract

Multiscale analysis of dislocation loops and voids in tungsten, PW Ma and DR Mason and SL Dudarev, PHYSICAL REVIEW MATERIALS, 4, 103609 (2020). (DOI: 10.1103/PhysRevMaterials.4.103609) abstract

Mechanics of 2D Materials-Based Cellular Kirigami Structures: A Computational Study, SH Li and N Liu and M Becton and N Winter and RM Pidaparti and XQ Wang, JOM, 72, 4706-4717 (2020). (DOI: 10.1007/s11837-020-04429-5) abstract

Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study, CC Walker and J Genzer and EE Santiso, ACS APPLIED MATERIALS & INTERFACES, 12, 47879-47890 (2020). (DOI: 10.1021/acsami.0c10747) abstract

Accessing slow diffusion in solids by employing metadynamics simulation, K Pramanik and S Borah and PP Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22796-22804 (2020). (DOI: 10.1039/d0cp03239e) abstract

Thermal transport properties of graphite carbon nitride, JR Song and ZH Xu and LZ Tang and LL Miao and CC Cai and YJ Bai and RG Wang and XD He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22785-22795 (2020). (DOI: 10.1039/d0cp03513k) abstract

Hidden porous boron nitride as a high-efficiency membrane for hydrogen purification, SY Lin and ML Xu and ZY Qu and YW Liang and Y Li and WW Cui and JM Shi and QX Zeng and J Hao and YW Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22778-22784 (2020). (DOI: 10.1039/d0cp03785k) abstract

Self-assembly of mono- and poly-dispersed nanoparticles on emulsion droplets: antagonistic vs. synergistic effects as a function of particle size, A Khedr and A Striolo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22662-22673 (2020). (DOI: 10.1039/d0cp02588g) abstract

Shuttleworth equation: A molecular simulations perspective, N Di Pasquale and RL Davidchack, JOURNAL OF CHEMICAL PHYSICS, 153, 154705 (2020). (DOI: 10.1063/5.0028219) abstract

Crack kinking in h-BN monolayer predicted by energy dissipation, H Tian and F Pan and B Zhang, JOURNAL OF APPLIED PHYSICS, 128, 154302 (2020). (DOI: 10.1063/5.0020130) abstract

Intermittent rearrangements accompanying thermal fluctuations distinguish glasses from crystals, H Mizuno and H Tong and A Ikeda and S Mossa, JOURNAL OF CHEMICAL PHYSICS, 153, 154501 (2020). (DOI: 10.1063/5.0021228) abstract

Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations, ND Kondratyuk and VV Pisarev and JP Ewen, JOURNAL OF CHEMICAL PHYSICS, 153, 154502 (2020). (DOI: 10.1063/5.0028393) abstract

Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films, D Fujimoto and WA MacFarlane and J Rottler, JOURNAL OF CHEMICAL PHYSICS, 153, 154901 (2020). (DOI: 10.1063/5.0022958) abstract

Role of local order in anomalous ion diffusion: Interrogation through tetrahedral entropy of aqueous solvation shells, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 153, 154505 (2020). (DOI: 10.1063/5.0022580) abstract

Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration, RKR Addula and SN Punnathanam, JOURNAL OF CHEMICAL PHYSICS, 153, 154504 (2020). (DOI: 10.1063/5.0028653) abstract

Fast increase of nanofluidic slip in supercooled water: the key role of dynamics, C Herrero and G Tocci and S Merabia and L Joly, NANOSCALE, 12, 20396-20403 (2020). (DOI: 10.1039/d0nr06399a) abstract

Membrane poration, wrinkling, and compression: deformations of lipid vesicles induced by amphiphilic Janus nanoparticles, JT Wiemann and ZQ Shen and HL Ye and Y Li and Y Yu, NANOSCALE, 12, 20326-20336 (2020). (DOI: 10.1039/d0nr05355d) abstract

Selectivity of nitrate and chloride ions in microporous carbons: the role of anisotropic hydration and applied potentials, F Aydin and MR Ceron and SA Hawks and DI Oyarzun and C Zhan and TA Pham and M Stadermann and PG Campbell, NANOSCALE, 12, 20292-20299 (2020). (DOI: 10.1039/d0nr04496b) abstract

Engineered liquid crystal nano droplets: insights from multi-scale simulations, Z Sumer and FA Fernandez and A Striolo, NANOSCALE, 12, 20211-20219 (2020). (DOI: 10.1039/d0nr04989a) abstract

Electron localization governed plasticity in nanotwinned metals beyond the Hall-Petch type limit, JW Xiao and N Wu and O Ojo and C Deng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 797, 140251 (2020). (DOI: 10.1016/j.msea.2020.140251) abstract

Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges, AS Fedorov and PO Krasnov and MA Visotin and FN Tomilin and SP Polyutov, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 257, 2000249 (2020). (DOI: 10.1002/pssb.202000249) abstract

The journey of a single polymer chain to a nanopore, N Afrasiabian and C Denniston, SOFT MATTER, 16, 9101-9112 (2020). (DOI: 10.1039/d0sm01045f) abstract

Simulation and analysis of melting behavior of local atomic structure of refractory metals vanadium, YQ Jiang, ACTA PHYSICA SINICA, 69, 203601 (2020). (DOI: 10.7498/aps.69.20200185) abstract

Three-Dimensional Mass Spectrometric Imaging of Biological Structures Using a Vacuum-Compatible Microfluidic Device, WX Guo and M Kanski and W Liu and M Golunski and YD Zhou and YN Wang and CX Cheng and YG Du and Z Postawa and WD Wei and ZH Zhu, ANALYTICAL CHEMISTRY, 92, 13785-13793 (2020). (DOI: 10.1021/acs.analchem.0c02204) abstract

Scale Effects in Nanoscale Heat Transfer for Fourier's Law in a Dissimilar Molecular Interface, M Masuduzzaman and B Kim, ACS OMEGA, 5, 26527-26536 (2020). (DOI: 10.1021/acsomega.0c03241) abstract

The Relationship between Wormlike Micelle Scission Free Energy and Micellar Composition: The Case of Sodium Lauryl Ether Sulfate and Cocamidopropyl Betaine, CR Wand and M Panoukidou and A Del Regno and RL Anderson and P Carbone, LANGMUIR, 36, 12288-12298 (2020). (DOI: 10.1021/acs.langmuir.0c02210) abstract

Investigation of alloying process of Cu and Au nanoparticles based on molecular dynamics simulation, HC Zuo and SQ Cao and QZ Yin and JJ Huang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050239 (2020). (DOI: 10.1142/S0217979220502392) abstract

Signatures of a liquid-liquid transition in an ab initio deep neural network model for water, TE Gartner and LF Zhang and PM Piaggi and R Car and AZ Panagiotopoulos and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 26040-26046 (2020). (DOI: 10.1073/pnas.2015440117) abstract

All-atom molecular dynamics study of impact fracture of glassy polymers. II: Microscopic origins of stresses in elasticity, yielding, and strain hardening, ZY Tang and K Fujimoto and S Okazaki, POLYMER, 207, 122908 (2020). (DOI: 10.1016/j.polymer.2020.122908) abstract

A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles, E Gowdini and AA Ahmad and A Mabudi and NL Hadipour and B Kharazian, JOURNAL OF MOLECULAR MODELING, 26, 307 (2020). (DOI: 10.1007/s00894-020-04559-2) abstract

Phase transformation of poly (vinylidene fluoride)/TiO2 nanocomposite film prepared by microwave-assisted solvent evaporation: An experimental and molecular dynamics study, H Hong and SA Song and SS Kim, COMPOSITES SCIENCE AND TECHNOLOGY, 199, 108375 (2020). (DOI: 10.1016/j.compscitech.2020.108375) abstract

Synergistic effects of a novel method of preparing graphene/polyvinyl alcohol to modify cementitious material, C Pei and XY Zhou and JH Zhu and MN Su and YC Wang and F Xing, CONSTRUCTION AND BUILDING MATERIALS, 258, 119647 (2020). (DOI: 10.1016/j.conbuildmat.2020.119647) abstract

Alternating Shear Orientation During Cyclic Loading Facilitates Yielding in Amorphous Materials, NV Priezjev, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 7328-7335 (2020). (DOI: 10.1007/s11665-020-05138-5) abstract

Composition fluctuations in polydisperse liquids: Glasslike effects well above the glass transition, L Klochko and J Baschnagel and JP Wittmer and O Benzerara and C Ruscher and AN Semenov, PHYSICAL REVIEW E, 102, 042611 (2020). (DOI: 10.1103/PhysRevE.102.042611) abstract

Hidden microscopic life of the moving contact line of a waterlike liquid, JC Fernandez-Toledano and TD Blake and J De Coninck and M Kanduc, PHYSICAL REVIEW FLUIDS, 5, 104004 (2020). (DOI: 10.1103/PhysRevFluids.5.104004) abstract

Adiabatic pumping driven by a moving kink in a buckled graphene nanoribbon with implications for a quantum standard for the ampere, D Suszalski and A Rycerz, PHYSICAL REVIEW B, 102, 165408 (2020). (DOI: 10.1103/PhysRevB.102.165408) abstract

Non-isothermal flow of an electrolyte in a charged nanochannel, K Prakash and KVS Dheeraj and SK Kannam and SP Sathian, NANOTECHNOLOGY, 31, 425403 (2020). (DOI: 10.1088/1361-6528/ab8fe4) abstract

Reduction of dislocation, mean free path, and migration barriers using high entropy alloy: insights from the atomistic study of irradiation damage of CoNiCrFeMn, YG Li and R Li and Q Peng and S Ogata, NANOTECHNOLOGY, 31, 425701 (2020). (DOI: 10.1088/1361-6528/ab9cf5) abstract

ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording, XY Chen and K Kawai and HD Zhang and K Fukuzawa and N Koga and S Itoh and N Azuma, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22496-22505 (2020). (DOI: 10.1021/acs.jpcc.0c06486) abstract

Flow-Induced Formation of Thin PEO Fibers in Water and Their Stability After the Strain Release, S Donets and O Guskova and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9224-9229 (2020). (DOI: 10.1021/acs.jpcb.0c05627) abstract

Structure-Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations, E Ghardi and H Jabraoui and M Badawi and A Hasnaoui and S Ouaskit and Y Vaills, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9216-9223 (2020). (DOI: 10.1021/acs.jpcb.0c05555) abstract

On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study, JJ Karnes and TH Weisgraber and JS Oakdale and M Mettry and M Shusteff and J Biener, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9204-9215 (2020). (DOI: 10.1021/acs.jpcb.0c05319) abstract

Computation of the Dissociation Temperature of TBAB Semiclathrate in an Aqueous Solution Using Molecular Simulations, SK Veesam and SN Punnathanam, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 9195-9203 (2020). (DOI: 10.1021/acs.jpcb.0c05238) abstract

ConFiG: Contextual Fibre Growth to generate realistic axonal packing for diffusion MRI simulation, R Callaghan and DC Alexander and M Palombo and H Zhang, NEUROIMAGE, 220, 117107 (2020). (DOI: 10.1016/j.neuroimage.2020.117107) abstract

Molecular Dynamics Study on Tip-Based Nanomachining: A Review, ZH Li and YD Yan and JQ Wang and YQ Geng, NANOSCALE RESEARCH LETTERS, 15, 201 (2020). (DOI: 10.1186/s11671-020-03419-5) abstract

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Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi, WR Jian and ZC Xie and SZ Xu and YQ Su and XH Yao and IJ Beyerlein, ACTA MATERIALIA, 199, 352-369 (2020). (DOI: 10.1016/j.actamat.2020.08.044) abstract

An experimental and modeling investigation of tensile creep resistance of a stable nanocrystalline alloy, C Kale and S Srinivasan and BC Hornbuckle and RK Koju and K Darling and Y Mishin and KN Solanki, ACTA MATERIALIA, 199, 141-154 (2020). (DOI: 10.1016/j.actamat.2020.08.020) abstract

Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions, M Wagih and CA Schuh, ACTA MATERIALIA, 199, 63-72 (2020). (DOI: 10.1016/j.actamat.2020.08.022) abstract

In situ atomistic observation of grain boundary migration subjected to defect interaction, Q Zhu and SC Zhao and C Deng and XH An and KX Song and SX Mao and JW Wang, ACTA MATERIALIA, 199, 42-52 (2020). (DOI: 10.1016/j.actamat.2020.08.021) abstract

Shock response of metal-ceramic nanolayered composites, JM Zhan and XH Yao and XQ Zhang, COMPOSITES PART B-ENGINEERING, 199, 108272 (2020). (DOI: 10.1016/j.compositesb.2020.108272) abstract

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Carrot-based covalently bonded saccharides as a new 2D material for healing defective calcium-silicate-hydrate in cement: Integrating atomistic computational simulation with experimental studies, Y Chi and B Huang and M Saafi and JQ Ye and C Lambert, COMPOSITES PART B-ENGINEERING, 199, 108235 (2020). (DOI: 10.1016/j.compositesb.2020.108235) abstract

Strengthening and toughening mechanisms of metallic glass nanocomposites via graphene nanoplatelets, ZC Xie and WR Jian and XC Tang and XQ Zhang and XH Yao, JOURNAL OF NON-CRYSTALLINE SOLIDS, 546, 120284 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120284) abstract

Atomistic study on size-dependent mechanical properties of monatomic tantalum metallic glass nanowires, Y Gan and BL Zhang, JOURNAL OF NON- CRYSTALLINE SOLIDS, 546, 120285 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120285) abstract

Heterogeneous microstructure of Zr46Cu46Al8 nanoglasses studied by quantifying glass-glass interfaces, SD Feng and L Li and YD Liu and LM Wang and RP Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 546, 120265 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120265) abstract

Molecular dynamics simulations of surface welding in crosslinked networks with thermally reversible linkages, YG Sun and H Yang and WJ Xia and YF Guo, APPLIED SURFACE SCIENCE, 527, 146947 (2020). (DOI: 10.1016/j.apsusc.2020.146947) abstract

Self-assembly of nano-scroll/nano-helix from a diamondene nanoribbon with one passivated surface, L Wang and K Cai and J Shi and QH Qin, APPLIED SURFACE SCIENCE, 527, 146848 (2020). (DOI: 10.1016/j.apsusc.2020.146848) abstract

Iron silicides formation on Si (100) and (111) surfaces through theoretical modeling of sputtering and annealing, IV Chepkasov and VS Baidyshev and EV Sukhanova and MA Visotin and P Sule and ZI Popov, APPLIED SURFACE SCIENCE, 527, 146736 (2020). (DOI: 10.1016/j.apsusc.2020.146736) abstract

Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties, B Mortazavi and F Shojaei and M Shahrokhi and M Azizi and T Rabczuk and AV Shapeev and XY Zhuang, CARBON, 167, 40-50 (2020). (DOI: 10.1016/j.carbon.2020.05.105) abstract

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An approach of peridynamic modeling associated with molecular dynamics for fracture simulation of particle reinforced metal matrix composites, JM Zhan and XH Yao and F Han, COMPOSITE STRUCTURES, 250, 112613 (2020). (DOI: 10.1016/j.compstruct.2020.112613) abstract

Molecular dynamics of methane flow behavior through realistic organic nanopores under geologic shale condition: Pore size and kerogen types, Z Sun and XF Li and WY Liu and T Zhang and MX He and H Nasrabadi, CHEMICAL ENGINEERING JOURNAL, 398, 124341 (2020). (DOI: 10.1016/j.cej.2020.124341) abstract

Molecular dynamics simulations about isotope fractionation of methane in shale nanopores, WJ Zhang and BJ Shen and YL Chen and TX Wang and W Chen, FUEL, 278, 118378 (2020). (DOI: 10.1016/j.fuel.2020.118378) abstract

Controllable Thermal Conductivity in Twisted Homogeneous Interfaces of Graphene and Hexagonal Boron Nitride, WG Ouyang and HS Qin and M Urbakh and O Hod, NANO LETTERS, 20, 7513-7518 (2020). (DOI: 10.1021/acs.nanolett.0c02983) abstract

Residual stress distributions in amorphous solids from atomistic simulations, C Ruscher and J Rottler, SOFT MATTER, 16, 8940-8949 (2020). (DOI: 10.1039/d0sm01155j) abstract

Double membrane formation in heterogeneous vesicles, D Bolmatov and JMY Carrillo and BG Sumpter and J Katsaras and MO Lavrentovich, SOFT MATTER, 16, 8806-8817 (2020). (DOI: 10.1039/d0sm01167c) abstract

Targeted free energy estimation via learned mappings, P Wirnsberger and AJ Ballard and G Papamakarios and S Abercrombie and S Racaniere and A Pritzel and DJ Rezende and C Blundell, JOURNAL OF CHEMICAL PHYSICS, 153, 144112 (2020). (DOI: 10.1063/5.0018903) abstract

Diffusivity and hydrophobic hydration of hydrocarbons in supercritical CO2 and aqueous brine, HS Lee and M Ostadhassan and Z Sun and H Pu and B Liu and RS Varma and HW Jang and M Shokouhimher, RSC ADVANCES, 10, 37938-37946 (2020). (DOI: 10.1039/d0ra06499h) abstract

On the mechanistic origins of maximum strength in nanocrystalline metals, A Gupta and J Gruber and SS Rajaram and GB Thompson and DL McDowell and GJ Tucker, NPJ COMPUTATIONAL MATERIALS, 6, 153 (2020). (DOI: 10.1038/s41524-020-00425-0) abstract

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics, O Wohlfahrt and C Dellago and M Sega, JOURNAL OF CHEMICAL PHYSICS, 153, 144710 (2020). (DOI: 10.1063/5.0021852) abstract

Probing the temperature profile across a liquid-vapor interface upon phase change, A Rokoni and Y Sun, JOURNAL OF CHEMICAL PHYSICS, 153, 144706 (2020). (DOI: 10.1063/5.0024722) abstract

Molecular models for creep in oriented polyethylene fibers, TC O'Connor and MO Robbins, JOURNAL OF CHEMICAL PHYSICS, 153, 144904 (2020). (DOI: 10.1063/5.0021286) abstract

Size Effects in the Thermal Conductivity of Amorphous Polymers, TL Feng and JX He and A Rai and DN Hun and J Liu and SS Shrestha, PHYSICAL REVIEW APPLIED, 14, 044023 (2020). (DOI: 10.1103/PhysRevApplied.14.044023) abstract

Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics, LC Watkins and WF DeGrado and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 17425-17433 (2020). (DOI: 10.1021/jacs.0c06419) abstract

Nanocomposite desalination membranes made of aromatic polyamide with cellulose nanofibers: synthesis, performance, and water diffusion study, R Cruz-Silva and K Izu and J Maeda and S Saito and A Morelos- Gomez and C Aguilar and Y Takizawa and A Yamanaka and S Tejiima and K Fujisawa and K Takeuchi and T Hayashi and T Noguchi and A Isogai and M Endo, NANOSCALE, 12, 19628-19637 (2020). (DOI: 10.1039/d0nr02915g) abstract

Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study, R Macchieraldo and J Ingenmey and B Kirchner, CHEMISTRY-A EUROPEAN JOURNAL, 26, 14969-14977 (2020). (DOI: 10.1002/chem.202002744) abstract

A new planar BCN lateral heterostructure with outstanding strength and defect-mediated superior semiconducting to metallic properties, S Thomas and MA Zaeem, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 22066-22077 (2020). (DOI: 10.1039/d0cp02973d) abstract

Atomic-scale insights into electro-steric substitutional chemistry of cerium oxide, HW Zhang and IE Castelli and S Santucci and S Sanna and N Pryds and V Esposito, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 21900-21908 (2020). (DOI: 10.1039/d0cp03298k) abstract

Molecular mechanism of anion size regulating the nanostructure and charging process at ionic liquid-electrode interfaces, YL Wang and C Qian and F Huo and JY Qin and HY He, JOURNAL OF MATERIALS CHEMISTRY A, 8, 19908-19916 (2020). (DOI: 10.1039/d0ta06643e) abstract

Sorption Characteristics of Polymer Brushes in Equilibrium with Solvent Vapors, GCR van Eck and LB Veldscholte and JHWH Nijkamp and S de Beer, MACROMOLECULES, 53, 8428-8437 (2020). (DOI: 10.1021/acs.macromol.0c01637) abstract

Effect of Flow-Induced Molecular Alignment on Welding and Strength of Polymer Interfaces, MAG Cunha and MO Robbins, MACROMOLECULES, 53, 8417-8427 (2020). (DOI: 10.1021/acs.macromol.0c01508) abstract

Viscoelastic Response of Dispersed Entangled Polymer Melts, BL Peters and KM Salerno and T Ge and D Perahia and GS Grest, MACROMOLECULES, 53, 8400-8405 (2020). (DOI: 10.1021/acs.macromol.0c01403) abstract

Polymer Conformations and Diffusion through a Monolayer of Confining Nanoparticles, EJ Bailey and RA Riggleman and KI Winey, MACROMOLECULES, 53, 8171-8180 (2020). (DOI: 10.1021/acs.macromol.0c01524) abstract

Double-Well Ultra-Coarse-Grained Model to Describe Protein Conformational Transitions, YW Zhang and Z Cao and JZ Zhang and F Xia, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 6678-6689 (2020). (DOI: 10.1021/acs.jctc.0c00551) abstract

Stochastic Constrained Extended System Dynamics for Solving Charge Equilibration Models, SC Tan and I Leven and D An and L Lin and T Head- Gordon, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5991-5998 (2020). (DOI: 10.1021/acs.jctc.0c00514) abstract

Large-Scale Free Energy Calculations on a Computational Metal-Organic Frameworks Database: Toward Synthetic Likelihood Predictions, R Anderson and DA Gomez-Gualdron, CHEMISTRY OF MATERIALS, 32, 8106-8119 (2020). (DOI: 10.1021/acs.chemmater.0c00744) abstract

A deep neural network interatomic potential for studying thermal conductivity of beta-Ga2O3, RY Li and ZY Liu and A Rohskopf and K Gordiz and A Henry and E Lee and TF Luo, APPLIED PHYSICS LETTERS, 117, 152102 (2020). (DOI: 10.1063/5.0025051) abstract

Nucleation of Plasticity in Alpha-Iron Nanowires, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 63, 947-953 (2020). (DOI: 10.1007/s11182-020-02122-3) abstract

Atomic structure evolution and its correlation with the kinetic fragility of liquid tantalum during cooling, DD Wen and YH Deng and YF Su and ZA Tian, MODERN PHYSICS LETTERS B, 34, 2050316 (2020). (DOI: 10.1142/S0217984920503169) abstract

Molecular dynamics simulation of diffusion for Ni-Zr interface, YF Ouyang and JZ Wu and JX Wen and HM Chen and YL Zhou and XM Tao and Y Du, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050217 (2020). (DOI: 10.1142/S0217979220502173) abstract

From graphene to graphene ribbons: atomically precise cutting via hydrogenation pseudo-crack, CG Qi and WF Peng and JX Zhou and LJ Yi and J Wang and YY Zhang, NANOTECHNOLOGY, 31, 415705 (2020). (DOI: 10.1088/1361-6528/ab9046) abstract

From Ionic Surfactants to Nafion through Convolutional Neural Networks, L Dumortier and S Mossa, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8918-8927 (2020). (DOI: 10.1021/acs.jpcb.0c06172) abstract

Entropy Production beyond the Thermodynamic Limit from Single-Molecule Stretching Simulations, E Bering and S Kjelstrup and D Bedeaux and JM Rubi and AS de Wijn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8909-8917 (2020). (DOI: 10.1021/acs.jpcb.0c05963) abstract

Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions, PB Calio and CH Li and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8868-8876 (2020). (DOI: 10.1021/acs.jpcb.0c06223) abstract

Interfacial plasticity controls material removal rate during adhesive sliding contact, K Zhao and R Aghababaei, PHYSICAL REVIEW MATERIALS, 4, 103605 (2020). (DOI: 10.1103/PhysRevMaterials.4.103605) abstract

Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling, FL Thiemann and P Rowe and EA Muller and A Michaelides, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22278-22290 (2020). (DOI: 10.1021/acs.jpcc.0c05831) abstract

Modeling Nanoconfinement Effects Using Active Learning, JE Santos and M Mehana and H Wu and M Prodanovic and QJ Kang and N Lubbers and H Viswanathan and MJ Pyrcz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22200-22211 (2020). (DOI: 10.1021/acs.jpcc.0c07427) abstract

Nanoscale Modeling of Surface Phenomena in Aluminum Using Machine Learning Force Fields, J Chapman and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22127-22136 (2020). (DOI: 10.1021/acs.jpcc.0c05512) abstract

Effect of Melting on Energy Accommodation Coefficients of Aluminum- Noble Gas Systems, J Thoudam and T Mane and D Sundaram, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22105-22116 (2020). (DOI: 10.1021/acs.jpcc.0c05254) abstract

Structural Dynamics of Two-Dimensional Ruddlesden-Popper Perovskites: A Computational Study, MB Fridriksson and S Maheshwari and FC Grozema, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 22096-22104 (2020). (DOI: 10.1021/acs.jpcc.0c05225) abstract

Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, J Chapman and R Ramprasad, JOM, 72, 4346-4358 (2020). (DOI: 10.1007/s11837-020-04385-0) abstract

Influence of gas aggregation on water-solid interface: molecular simulation, TH Yen, MOLECULAR SIMULATION, 46, 1373-1382 (2020). (DOI: 10.1080/08927022.2020.1828881) abstract

Systematic Finite-Temperature Reduction of Crystal Energy Landscapes, NF Francia and LS Price and J Nyman and SL Price and M Salvalaglio, CRYSTAL GROWTH & DESIGN, 20, 6847-6862 (2020). (DOI: 10.1021/acs.cgd.0c00918) abstract

Taylor Dispersion in Nanopores during Miscible CO2 Flooding: Molecular Dynamics Study, YS Zhou and LQ Ai and M Chen, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 18203-18210 (2020). (DOI: 10.1021/acs.iecr.0c02669) abstract

2D Hexagonal Boron Nitride-Coated Cotton Fabric with Self-Extinguishing Property, RS Ambekar and A Deshmukh and MY Suarez-Villagran and R Das and V Pal and S Dey and JH Miller and LD Machado and P Kumbhakar and CS Tiwary, ACS APPLIED MATERIALS & INTERFACES, 12, 45274-45280 (2020). (DOI: 10.1021/acsami.0c12647) abstract

Exploring the Stability of Twisted van der Waals Heterostructures, A Silva and VEP Claerbout and T Polcar and D Kramer and P Nicolini, ACS APPLIED MATERIALS & INTERFACES, 12, 45214-45221 (2020). (DOI: 10.1021/acsami.0c13971) abstract

Enhanced Thermal Conductivity in a Diamine-Appended Metal-Organic Framework as a Result of Cooperative CO2 Adsorption, H Babaei and JH Lee and MN Dods and CE Wilmer and JR Long, ACS APPLIED MATERIALS & INTERFACES, 12, 44617-44621 (2020). (DOI: 10.1021/acsami.0c10233) abstract

Method of information entropy for convergence assessment of molecular dynamics simulations, K Talaat and B Cowen and O Anderoglu, JOURNAL OF APPLIED PHYSICS, 128, 135102 (2020). (DOI: 10.1063/5.0019078) abstract

Buckling of two-dimensional plasma crystals with nonreciprocal interactions, AV Zampetaki and H Huang and CR Du and H Lowen and AV Ivlev, PHYSICAL REVIEW E, 102, 043204 (2020). (DOI: 10.1103/PhysRevE.102.043204) abstract

Role of interfacial adhesion on minimum wear particle size and roughness evolution, E Milanese and T Brink and R Aghababaei and JF Molinari, PHYSICAL REVIEW E, 102, 043001 (2020). (DOI: 10.1103/PhysRevE.102.043001) abstract

The challenge of stochastic Stormer-Verlet thermostats generating correct statistics, J Finkelstein and CH Cheng and G Fiorin and B Seibold and N Gronbech-Jensen, JOURNAL OF CHEMICAL PHYSICS, 153, 134101 (2020). (DOI: 10.1063/5.0018962) abstract

Beyond the ring flip: A molecular signature of the glass-rubber transition in tetrafunctional epoxy resins, F Vukovic and SR Swan and LQ Reyes and RJ Varley and TR Walsh, POLYMER, 206, 122893 (2020). (DOI: 10.1016/j.polymer.2020.122893) abstract

Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study, C Park and G Kim and JW Jung and B Krishnakumar and S Rana and GJ Yun, POLYMER, 206, 122862 (2020). (DOI: 10.1016/j.polymer.2020.122862) abstract

Influence of lattice misfit on the deformation behaviour of alpha(2)/gamma lamellae in TiAl alloys, A Chauniyal and R Janisch, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 796, 140053 (2020). (DOI: 10.1016/j.msea.2020.140053) abstract

Assembly of nanocube super-structures directed by surface and magnetic interactions, I Stankovic and L Lizardi and C Garcia, NANOSCALE, 12, 19390-19403 (2020). (DOI: 10.1039/d0nr03485a) abstract

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene, RM Tromer and A Freitas and IM Felix and B Mortazavi and LD Machado and S Azevedo and LFC Pereira, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 21147-21157 (2020). (DOI: 10.1039/d0cp02869j) abstract

Effect of polymer-nanoparticle interaction on strain localization in polymer nanopillars, ET Yang and RJS Ivancic and EY Lin and RA Riggleman, SOFT MATTER, 16, 8639-8646 (2020). (DOI: 10.1039/d0sm00991a) abstract

Monte Carlo simulations of patch models with applications to soft matter, SK Gaughran and JM Rickman and J Haaga and JD Gunton, SOFT MATTER, 16, 8628-8638 (2020). (DOI: 10.1039/d0sm01110j) abstract

Charge-carrier transmission across twins in graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 425003 (2020). (DOI: 10.1088/1361-648X/aba0d9) abstract

Modeling Loop Composition and Ion Concentration Effects in RNA Hairpin Folding Stability, CH Zhao and D Zhang and YW Jiang and SJ Chen, BIOPHYSICAL JOURNAL, 119, 1439-1455 (2020). (DOI: 10.1016/j.bpj.2020.07.042) abstract

Effect of Void on Yielding Behaviors in a Bicrystalline Copper, L Yuan and CL Xu and J Xu and DB Shan and B Guo, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 6617-6630 (2020). (DOI: 10.1007/s11665-020-05159-0) abstract

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Manipulations on mechanical properties of multilayer folded graphene by annealing temperature: a molecular dynamics simulation study, XX Li and SP Li, ACTA PHYSICA SINICA, 69, 196102 (2020). (DOI: 10.7498/aps.69.20200836) abstract

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Multiplicity of dislocation pathways in a refractory multiprincipal element alloy, FL Wang and GH Balbus and SZ Xu and YQ Su and J Shin and PF Rottmann and KE Knipling and JC Stinville and LH Mills and ON Senkov and IJ Beyerlein and TM Pollock and DS Gianola, SCIENCE, 370, 95-+ (2020). (DOI: 10.1126/science.aba3722) abstract

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells, HZ Lu and YH Liu and P Ahlawat and A Mishra and WR Tress and FT Eickemeyer and YG Yang and F Fu and ZW Wang and CE Avalos and BI Carlsen and A Agarwalla and X Zhang and XG Li and YQ Zhan and SM Zakeeruddin and L Emsley and U Rothlisberger and LR Zheng and A Hagfeldt and M Gratzel, SCIENCE, 370, 74-+ (2020). (DOI: 10.1126/science.abb8985) abstract

Atomic Insights into Robust Pt-PdO Interfacial Site-Boosted Hydrogen Generation, WY Chen and WZ Zheng and JB Cao and WZ Fu and G Qian and D Chen and XG Zhou and XZ Duan, ACS CATALYSIS, 10, 11417-11429 (2020). (DOI: 10.1021/acscatal.0c03214) abstract

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Surface evolution of Janus Cu-Ag nanoparticles: Influence of atom arrangements and interface structures, MF Liang and ZY Xiong and YM Hu and YL Liu and T Shen and SH Sun and Y Zhu, FUNCTIONAL MATERIALS LETTERS, 13, 2050037 (2020). (DOI: 10.1142/S179360472050037X) abstract

A Molecular Dynamics Study of Primary Production from Shale Organic Pores, F Perez and D Devegowda, SPE JOURNAL, 25, 2521-2533 (2020). abstract

Particle-scale insight into soil arching under trapdoor condition, U Ali and M Otsubo and H Ebizuka and R Kuwano, SOILS AND FOUNDATIONS, 60, 1171-1188 (2020). (DOI: 10.1016/j.sandf.2020.06.011) abstract

Understanding the role of Nanomorphology on Resistance Evolution in the Hybrid Form-Fuse Process for Conformal Electronics, H Devaraj and HJ Hwang and R Malhotra, JOURNAL OF MANUFACTURING PROCESSES, 58, 1088-1102 (2020). (DOI: 10.1016/j.jmapro.2020.08.066) abstract

Computational approaches for inferring 3D conformations of chromatin from chromosome conformation capture data, D Meluzzi and G Arya, METHODS, 181, 24-34 (2020). (DOI: 10.1016/j.ymeth.2019.08.008) abstract

Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals, R Palacios-Rivera and DC Malaspina and N Tessler and O Solomeshch and J Faraudo and E Barrena and C Ocal, NANOSCALE ADVANCES, 2, 4529-4538 (2020). (DOI: 10.1039/d0na00513d) abstract

Adhesive wear law at the single asperity level, K Zhao and R Aghababaei, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 143, 104069 (2020). (DOI: 10.1016/j.jmps.2020.104069) abstract

Local thickness and composition measurements from scanning convergent- beam electron diffraction of a binary non-crystalline material obtained by a pixelated detector, K Nakazawa and K Mitsuishi and K Shibata and S Amma and T Mizoguchi, ULTRAMICROSCOPY, 217, 113077 (2020). (DOI: 10.1016/j.ultramic.2020.113077) abstract

A computational study of the mixed-mode crack behavior by molecular dynamics method and the multi - Parameter crack field description of classical fracture mechanics, L Stepanova and S Bronnikov, THEORETICAL AND APPLIED FRACTURE MECHANICS, 109, 102691 (2020). (DOI: 10.1016/j.tafmec.2020.102691) abstract

Wall Slip Behaviour of Polymers Based on Molecular Dynamics at the Micro/Nanoscale and Its Effect on Interface Thermal Resistance, Y Lou and G Wu and YF Feng, POLYMERS, 12, 2182 (2020). (DOI: 10.3390/polym12102182) abstract

Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system, J Wei and C Xu and P Li and HQ Deng and SF Xiao and WY Hu, FUSION ENGINEERING AND DESIGN, 159, 111850 (2020). (DOI: 10.1016/j.fusengdes.2020.111850) abstract

PyOIF: Computational tool for modelling of multi-cell flows in complex geometries, I Jancigova and K Kovalcikova and R Weeber and I Cimrak, PLOS COMPUTATIONAL BIOLOGY, 16, e1008249 (2020). (DOI: 10.1371/journal.pcbi.1008249; 10.1371/journal.pcbi.1008249.r001; 10.1371/journal.pcbi.1008249.r002; 10.1371/journal.pcbi.1008249.r003; 10.1371/journal.pcbi.1008249.r004) abstract

Investigation of Interface Thermal Resistance between Polymer and Mold Insert in Micro-Injection Molding by Non-Equilibrium Molecular Dynamics, C Weng and JW Li and J Lai and JW Liu and H Wang, POLYMERS, 12, 2409 (2020). (DOI: 10.3390/polym12102409) abstract

Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform, AG Papadiamantis and J Janes and E Voyiatzis and L Sikk and J Burk and P Burk and A Tsoumanis and MK Ha and TH Yoon and E Valsami-Jones and I Lynch and G Melagraki and K Tamm and A Afantitis, NANOMATERIALS, 10, 2017 (2020). (DOI: 10.3390/nano10102017) abstract

Expansion of Intrinsically Disordered Proteins Increases the Range of Stability of Liquid-Liquid Phase Separation, A Garaizar and I Sanchez- Burgos and R Collepardo-Guevara and JR Espinosa, MOLECULES, 25, 4705 (2020). (DOI: 10.3390/molecules25204705) abstract

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach, NA Dagadu and S Ajori and YD Bensah and K Kan-Dapaah and SK Armah and B Onwona-Agyeman and A Yaya, MOLECULES, 25, 4812 (2020). (DOI: 10.3390/molecules25204812) abstract

The Effect of Strain Rate on the Deformation Processes of NC Gold with Small Grain Size, JL Liu and XF Fan and YF Shi and DJ Singh and WT Zheng, CRYSTALS, 10, 858 (2020). (DOI: 10.3390/cryst10100858) abstract

Recovery of Scratch Grooves in Ti-6Al-4V Alloy Caused by Reversible Phase Transformations, AR Shugurov and AV Panin and AI Dmitriev and AY Nikonov, METALS, 10, 1332 (2020). (DOI: 10.3390/met10101332) abstract

Evaluating diffusion and the thermodynamic factor for binary ionic mixtures, D Rosenberger and N Lubbers and TC Germann, PHYSICS OF PLASMAS, 27, 102705 (2020). (DOI: 10.1063/5.0017788) abstract

Improving the fracture property of polymer nanocomposites by employing nanoparticles as cross-linking points, GY Mu and HX Li and W Sun and HY Wu and YL Luo and YY Gao and XY Zhao and LQ Zhang, ENGINEERING FRACTURE MECHANICS, 237, 107229 (2020). (DOI: 10.1016/j.engfracmech.2020.107229) abstract

A theoretical and experimental study of castor oil-based inhibitor for corrosion inhibition of mild steel in acidic medium at elevated temperatures, A Farhadian and A Rahimi and N Safaei and A Shaabani and M Abdouss and A Alavi, CORROSION SCIENCE, 175, 108871 (2020). (DOI: 10.1016/j.corsci.2020.108871) abstract

Artificial neural network potential for gold clusters*, LZ Cao and PJ Wang and LW Sai and J Fu and XM Duan, CHINESE PHYSICS B, 29, 117304 (2020). (DOI: 10.1088/1674-1056/abc15d) abstract

Simulation of electrorheological plasmas with superthermal ion drift, D Kana and C Dietz and MH Thoma, PHYSICS OF PLASMAS, 27, 103703 (2020). (DOI: 10.1063/5.0010021) abstract

Targeted sequence design within the coarse-grained polymer genome, MA Webb and NE Jackson and PS Gil and JJ de Pablo, SCIENCE ADVANCES, 6, eabc6216 (2020). (DOI: 10.1126/sciadv.abc6216) abstract

Mechanistic basis of oxygen sensitivity in titanium, Y Chong and M Poschmann and RP Zhang and ST Zhao and MS Hooshmand and E Rothchild and DL Olmsted and JWM Jr and DC Chrzan and M Asta and AM Minor, SCIENCE ADVANCES, 6, eabc4060 (2020). (DOI: 10.1126/sciadv.abc4060) abstract

Dynamic behavior of droplets on confined porous substrates: A many-body dissipative particle dynamics study, H Chen and QC Nie and HC Fang, PHYSICS OF FLUIDS, 32, 102003 (2020). (DOI: 10.1063/5.0020471) abstract

Machine learning for metallurgy II. A neural-network potential for magnesium, M Stricker and BL Yin and E Mak and WA Curtin, PHYSICAL REVIEW MATERIALS, 4, 103602 (2020). (DOI: 10.1103/PhysRevMaterials.4.103602) abstract

Machine learning for metallurgy I. A neural-network potential for Al- Cu, D Marchand and A Jain and A Glensk and WA Curtin, PHYSICAL REVIEW MATERIALS, 4, 103601 (2020). (DOI: 10.1103/PhysRevMaterials.4.103601) abstract

Tailoring nanocomposite interfaces with graphene to achieve high strength and toughness, NN Song and Z Gao and XD Li, SCIENCE ADVANCES, 6, eaba7016 (2020). (DOI: 10.1126/sciadv.aba7016) abstract

The duality between particle methods and artificial neural networks, A Alexiadis and MJH Simmons and K Stamatopoulos and HK Batchelor and I Moulitsas, SCIENTIFIC REPORTS, 10, 16247 (2020). (DOI: 10.1038/s41598-020-73329-0) abstract

Calorimetric Signature of Deuterated Ice II: Turning an Endotherm to an Exotherm, V Fuentes-Landete and S Rasti and R Schlogl and J Meyer and T Loerting, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8268-8274 (2020). (DOI: 10.1021/acs.jpclett.0c02368) abstract

Out-of-Equilibrium Polymorph Selection in Nanoparticle Freezing, J Amodeo and F Pietrucci and J Lam, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8060-8066 (2020). (DOI: 10.1021/acs.jpclett.0c02129) abstract

Alkamides and Piperamides as Potential Antivirals against the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), JM Gutierrez- Villagomez and T Campos-Garcia and J Molina-Torres and MG Lopez and J Vazquez-Martinez, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 8008-8016 (2020). (DOI: 10.1021/acs.jpclett.0c01685) abstract

Interfacial Properties of Water on Hydrogenated and Fluorinated Graphene Surfaces: Parametrization of Nonbonded Interactions, A Taqieddin and M Heiranian and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 21467-21475 (2020). (DOI: 10.1021/acs.jpcc.0c05951) abstract

Nanostructures of Nafion Film at Platinum/Carbon Surface in Catalyst Layer of PEMFC: Molecular Dynamics Simulation Approach, H Kang and SH Kwon and R Lawler and JH Lee and G Doo and HT Kim and SD Yim and SS Jang and SG Lee, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 21386-21395 (2020). (DOI: 10.1021/acs.jpcc.0c03651) abstract

Characterization of Aqueous Lower-Polarity Solvation Shells Around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water, J Hunold and J Eisermann and M Brehm and D Hinderberger, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8601-8609 (2020). (DOI: 10.1021/acs.jpcb.0c04863) abstract

Bragg coherent imaging of nanoprecipitates: role of superstructure reflections, M Dupraz and SJ Leake and MI Richard, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 53, 1353-1369 (2020). (DOI: 10.1107/S1600576720011358) abstract

Topological origin of strain induced damage of multi-network elastomers by bond breaking, YK Yin and N Bertin and YM Wang and ZN Bao and W Cai, EXTREME MECHANICS LETTERS, 40, 100883 (2020). (DOI: 10.1016/j.eml.2020.100883) abstract

Dimensionality effects in crystal plasticity, from 3D silicon to 2D silicene, E Dontsova and R Ballarini and BI Yakobson, EXTREME MECHANICS LETTERS, 40, 100892 (2020). (DOI: 10.1016/j.eml.2020.100892) abstract

Effect of surface topography on anisotropic friction of graphene layers, MD Ding and Y Cong and RY Li and F Xu, EXTREME MECHANICS LETTERS, 40, 100988 (2020). (DOI: 10.1016/j.eml.2020.100988) abstract

Monomolecular wire cutting of copper nanocolumns via carbyne, SW Cranford, EXTREME MECHANICS LETTERS, 40, 100922 (2020). (DOI: 10.1016/j.eml.2020.100922) abstract

An atomistic perspective on lithiation kinetics and morphological evolution in void-involved silicon/carbon nanohybrid, C Feng and JJ Li and SY Cheng and MY Li and C Chen and GL Liao and TL Shi and ZR Tang, MATERIALS & DESIGN, 195 (2020). abstract

An atomistic perspective on lithiation kinetics and morphological evolution in void-involved silicon/carbon nanohybrid, C Feng and JJ Li and SY Cheng and MY Li and C Chen and GL Liao and TL Shi and ZR Tang, MATERIALS & DESIGN, 195, 109037 (2020). (DOI: 10.1016/j.matdes.2020.109037) abstract

Molecular dynamics simulation of the phase transition process in the atomic scale for Ar/Cu nanofluid on the platinum plates, M Hekmatifar and D Toghraie and B Mehmandoust and F Aghadavoudi and SA Eftekhari, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 117, 104798 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104798) abstract

Revealing ion transport in supercapacitors with Sub-2 nm two- dimensional graphene channels, Z Bo and JY Yang and HL Qi and JH Yan and KF Cen and ZJ Han, ENERGY STORAGE MATERIALS, 31, 64-71 (2020). (DOI: 10.1016/j.ensm.2020.06.001) abstract

Selective laser melting of aluminum nano-powder particles, a molecular dynamics study, S Kurian and R Mirzaeifar, ADDITIVE MANUFACTURING, 35, 101272 (2020). (DOI: 10.1016/j.addma.2020.101272) abstract

Molecular dynamics studies of thermal conductivity and mechanical properties of single crystalline alpha-quartz, F Molaei and H Siavoshi, SOLID STATE COMMUNICATIONS, 320, 114020 (2020). (DOI: 10.1016/j.ssc.2020.114020) abstract

Molecular-scale descriptions and experimental characterizations of nitrocellulose soaked in pure liquid ethanol or diethyl ether respectively at room temperature, PG Liu and RC Sun and PH Sui and S Gao and ZC Feng and GW Zou and H Qi, MATERIALS RESEARCH EXPRESS, 7, 105101 (2020). (DOI: 10.1088/2053-1591/abbaf8) abstract

Visualization of microstructural mechanisms in nanocrystalline ferrite during grinding, P Grutzmacher and C Gachot and SJ Eder, MATERIALS & DESIGN, 195, 109053 (2020). (DOI: 10.1016/j.matdes.2020.109053) abstract

Modelling and understanding battery materials with machine-learning- driven atomistic simulations, VL Deringer, JOURNAL OF PHYSICS-ENERGY, 2, 041003 (2020). (DOI: 10.1088/2515-7655/abb011) abstract

Unraveling the dislocation-precipitate interactions in high-entropy alloys, J Li and HT Chen and QH Fang and C Jiang and Y Liu and PK Liaw, INTERNATIONAL JOURNAL OF PLASTICITY, 133, 102819 (2020). (DOI: 10.1016/j.ijplas.2020.102819) abstract

Not So Far, Not So Close: A Configurational Study of a Carbon Nanotube Bundle for Better Dielectric Phenomena, M Orhan, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 41, 1086-1098 (2020). (DOI: 10.1002/bkcs.12115) abstract

Dynamics of growth and collapse of nanopores in copper, FT Latypov and AE Mayer and VS Krasnikov, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 202, 418-433 (2020). (DOI: 10.1016/j.ijsolstr.2020.06.027) abstract

Density and viscosity of a polyol ester lubricant: Measurement and molecular dynamics simulation, LN Lin and MA Kedzierski, INTERNATIONAL JOURNAL OF REFRIGERATION-REVUE INTERNATIONALE DU FROID, 118, 188-201 (2020). (DOI: 10.1016/j.ijrefrig.2020.07.004) abstract

Interfacial interaction and its influence on the mechanical performances of hydroxyapatite through a polycrystalline model, XT Ma and L Zhang and ML Yang, PHYSICA B-CONDENSED MATTER, 594, 412338 (2020). (DOI: 10.1016/j.physb.2020.412338) abstract

How interlayer twist angles affect thermal conduction of double-walled nanotubes: A non-equilibrium molecular dynamics study, XH Nie and L Zhao and S Deng and X Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 160, 120234 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120234) abstract

Mechanical and vibrational characteristics of functionally graded Cu-Ni nanowire: A molecular dynamics study, M Islam and MSH Thakur and S Mojumder and A Al Amin and MM Islam, COMPOSITES PART B-ENGINEERING, 198, 108212 (2020). (DOI: 10.1016/j.compositesb.2020.108212) abstract

Dissolution and conformational behavior of functionalized cellulose chains in the bulk, aqueous and non-aqueous media: A simulation study, A Koochaki and MR Moghbeli and S Rasouli and MR Gharib-Zahedi, CARBOHYDRATE RESEARCH, 496, 108107 (2020). (DOI: 10.1016/j.carres.2020.108107) abstract

Direct atomistic modeling of solute drag by moving grain boundaries, RK Koju and Y Mishin, ACTA MATERIALIA, 198, 111-120 (2020). (DOI: 10.1016/j.actamat.2020.07.052) abstract

Giant shape- and size-dependent compressive strength of molybdenum nano- and microparticles, A Sharma and R Kositski and O Kovalenko and D Mordehai and E Rabkin, ACTA MATERIALIA, 198, 72-84 (2020). (DOI: 10.1016/j.actamat.2020.07.054) abstract

Effects of grain dimensions and edge states on the thermal conductivity of graphene ribbons, JJ Chen and C Yang, DIAMOND AND RELATED MATERIALS, 108, 107919 (2020). (DOI: 10.1016/j.diamond.2020.107919) abstract

Formation of Moire superstructure of epitaxial graphene on Pt(111): A molecular dynamic simulation investigation, B Sun and WZ Ouyang and JB Gu and CJ Wang and JJ Wang and LW Mi, MATERIALS CHEMISTRY AND PHYSICS, 253, 123126 (2020). (DOI: 10.1016/j.matchemphys.2020.123126) abstract

Study of nanoscale deformation mechanisms in bulk hexagonal hydroxyapatite under uniaxial loading using molecular dynamics, AD Snyder and I Salehinia, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 110, 103894 (2020). (DOI: 10.1016/j.jmbbm.2020.103894) abstract

Effects of an adsorbent accessible volume on methane adsorption on shale, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 370, 113222 (2020). (DOI: 10.1016/j.cma.2020.113222) abstract

Molecular dynamics simulation study of the solid polymer electrolyte that PEO grafted POSS, YX Zhu and SK Cao and F Huo, CHEMICAL PHYSICS LETTERS, 756, 137834 (2020). (DOI: 10.1016/j.cplett.2020.137834) abstract

On the elastic properties of single-walled phagraphene nanotubes, ML Pereira and JM De Sousa and WHS Brandao and AL Aguiar and RA Bizao and LA Ribeiro and DS Galvao, CHEMICAL PHYSICS LETTERS, 756, 137830 (2020). (DOI: 10.1016/j.cplett.2020.137830) abstract

Effective pair potential for random fcc CoCrFeMnNi alloys, R Groger and V Vitek and A Dlouhy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 075006 (2020). (DOI: 10.1088/1361-651X/ab7f8b) abstract

Molecular dynamics simulation of the interactions between screw dislocation and stacking fault tetrahedron in Fe-10Ni-20Cr and Ni, XP Chen and XF He and YC Chen and LX Jia and W Yang and WY Hu and F Gao and HQ Deng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 075002 (2020). (DOI: 10.1088/1361-651X/abac50) abstract

The nucleonic thermal conductivity of "pastas" in neutron star matter, CO Dorso and A Strachan and GA Frank, NUCLEAR PHYSICS A, 1002, 122004 (2020). (DOI: 10.1016/j.nuclphysa.2020.122004) abstract

Mechanical properties of yttria-stabilized zirconia: A study by ReaxFF molecular dynamics simulations, JL Zhou and J Zhang and Z Zhong, MECHANICS OF MATERIALS, 149, 103542 (2020). (DOI: 10.1016/j.mechmat.2020.103542) abstract

Study on subsurface layer of nano-cutting single crystal tungsten in different orientations, XG Guo and YJ Gou and ZG Dong and S Yuan and M Li and WH Du and RK Kang, APPLIED SURFACE SCIENCE, 526, 146608 (2020). (DOI: 10.1016/j.apsusc.2020.146608) abstract

On the theory of dislocation and generalized disclination fields and its application to straight and stepped symmetrical tilt boundaries, C Fressengeas and XY Sun, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 143, 104092 (2020). (DOI: 10.1016/j.jmps.2020.104092) abstract

Covalent coupling regulated thermal conductivity of poly(vinyl alcohol)/boron nitride composite film based on silane molecular structure, H Cheng and K Zhao and Y Gong and X Wang and R Wang and FY Wang and R Hu and FK Wang and X Zhang and JY He and XY Tian, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 137, 106026 (2020). (DOI: 10.1016/j.compositesa.2020.106026) abstract

Effect of argon gas in oxygen catalytic recombination on a silica surface: A reactive molecular dynamics study, Y Yang and SA Peddakotla and R Kumar and G Park, ACTA ASTRONAUTICA, 175, 531-539 (2020). (DOI: 10.1016/j.actaastro.2020.05.044) abstract

The effect on the mechanical response of Cr and Ni segregation on dislocation lines in bcc Fe, MI Pascuet and G Bonny and G Monnet and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 539, 152319 (2020). (DOI: 10.1016/j.jnucmat.2020.152319) abstract

Vacancy and interstitial interactions with crystal/amorphous, metal/covalent interfaces, SS Navale and MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 539, 152329 (2020). (DOI: 10.1016/j.jnucmat.2020.152329) abstract

First principles and molecular dynamics study of Li wetting and diffusion on W surfaces, S Xu and XF Fan and CZ Gu and YF Shi and DJ Singh and WT Zheng, JOURNAL OF NUCLEAR MATERIALS, 539, 152345 (2020). (DOI: 10.1016/j.jnucmat.2020.152345) abstract

Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study, DS Hou and W Zhang and M Sun and P Wang and MH Wang and JR Zhang and ZJ Li, CEMENT AND CONCRETE RESEARCH, 136, 106166 (2020). (DOI: 10.1016/j.cemconres.2020.106166) abstract

Intermolecular interactions of nanocrystalline alkali-silica reaction products under sorption, T Honorio and OMC Tamouya and ZG Shi and A Bourdot, CEMENT AND CONCRETE RESEARCH, 136, 106155 (2020). (DOI: 10.1016/j.cemconres.2020.106155) abstract

Effect of hydrophilicity on water transport through sub-nanometer pores, F Xu and MJ Wei and X Zhang and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 611, 118297 (2020). (DOI: 10.1016/j.memsci.2020.118297) abstract

Thermal transport characteristics of supported carbon nanotube: Molecular dynamics simulation and theoretical analysis, YF Zhang and AR Fan and M An and WG Ma and X Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 159, 120111 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120111) abstract

Atomic-scale insights into interface thermal resistance between epoxy and boron nitride in nanocomposites, XM Yang and X Wang and WC Wang and Y Fu and Q Xie, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 159, 120105 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120105) abstract

Effects and correction of angular momentum non-conservation in RNEMD for calculating thermal conductivity, HA Yang and BY Cao, COMPUTATIONAL MATERIALS SCIENCE, 183, 109753 (2020). (DOI: 10.1016/j.commatsci.2020.109753) abstract

Application of artificial neural networks for rigid lattice kinetic Monte Carlo studies of Cu surface diffusion, J Kimari and V Jansson and S Vigonski and E Baibuz and R Domingos and V Zadin and F Djurabekova, COMPUTATIONAL MATERIALS SCIENCE, 183, 109789 (2020). (DOI: 10.1016/j.commatsci.2020.109789) abstract

Atomic elastic stiffness analysis to predict twinning in Fe single crystal under shear, K Yashiro and S Tsuchiya and K Naito, COMPUTATIONAL MATERIALS SCIENCE, 183, 109804 (2020). (DOI: 10.1016/j.commatsci.2020.109804) abstract

Study on nano-cutting of brittle material by molecular dynamics using dynamic modeling, JS Wang and XD Zhang and FZ Fang and FF Xu and RT Chen and ZF Xue, COMPUTATIONAL MATERIALS SCIENCE, 183, 109851 (2020). (DOI: 10.1016/j.commatsci.2020.109851) abstract

Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF, T Vo and B He and M Blum and A Damone and P Newell, COMPUTATIONAL MATERIALS SCIENCE, 183, 109881 (2020). (DOI: 10.1016/j.commatsci.2020.109881) abstract

Molecular dynamics simulation of cylindrically converging shock response in single crystal Cu, F Tang and ZY Jian and SF Xiao and XF Li and L Wang and BW Huang and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 183, 109845 (2020). (DOI: 10.1016/j.commatsci.2020.109845) abstract

Molecular dynamics simulation of size, temperature, heating and cooling rates on structural formation of Ag-Cu-Ni ternary nanoparticles (Ag-34-Cu-33-Ni-33), S Safaltin and S Gurmen, COMPUTATIONAL MATERIALS SCIENCE, 183, 109842 (2020). (DOI: 10.1016/j.commatsci.2020.109842) abstract

Interatomic potential for atomistic simulation of self-catalyzed GaAs nanowires growth, DS Oliveira and MA Cotta and JE Padilha, COMPUTATIONAL MATERIALS SCIENCE, 183, 109805 (2020). (DOI: 10.1016/j.commatsci.2020.109805) abstract

Mixed-mode fracture toughness testing of a Cu/Ag bimetallic interface via atomistic simulations, GH Lee and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 183, 109806 (2020). (DOI: 10.1016/j.commatsci.2020.109806) abstract

Effect of transverse and longitudinal defects on mechanical properties of graphene-h-BN/copper vertically-stacked heterostructure, L Fan and WJ Yao, COMPUTATIONAL MATERIALS SCIENCE, 183, 109810 (2020). (DOI: 10.1016/j.commatsci.2020.109810) abstract

Helium diffusion and bubble evolution in tungsten nanotendrils, MA Cusentino and BD Wirth, COMPUTATIONAL MATERIALS SCIENCE, 183, 109875 (2020). (DOI: 10.1016/j.commatsci.2020.109875) abstract

Molecular dynamic investigation of the structure and stress in crystalline and amorphous silicon during lithiation, S Chen and AJ Du and C Yan, COMPUTATIONAL MATERIALS SCIENCE, 183, 109811 (2020). (DOI: 10.1016/j.commatsci.2020.109811) abstract

Exploiting interior surface functionalization in reverse osmosis desalination membranes to mitigate permeability-selectivity trade-off: Molecular simulations of nanotube-based membranes, Q Lyu and DY Kang and SQ Hu and LC Lin, DESALINATION, 491, 114537 (2020). (DOI: 10.1016/j.desal.2020.114537) abstract

Associating damage nucleation and distribution with grain boundary characteristics in Ta, J Chen and SJ Fensin, SCRIPTA MATERIALIA, 187, 329-334 (2020). (DOI: 10.1016/j.scriptamat.2020.06.035) abstract

The importance of H-2 in the controlled growth of semiconducting single-wall carbon nanotubes, F Zhang and J Sun and YG Zheng and PX Hou and C Liu and M Cheng and X Li and HM Cheng and Z Chen, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 54, 105-111 (2020). (DOI: 10.1016/j.jmst.2020.02.067) abstract

Microstructure evolution and deformation mechanism of amorphous/crystalline high-entropy-alloy composites, J Li and HT Chen and H Feng and QH Fang and Y Liu and F Liu and H Wu and PK Liaw, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 54, 14-19 (2020). (DOI: 10.1016/j.jmst.2020.02.070) abstract

Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach, A Kuzmin and J Timoshenko and A Kalinko and I Jonane and A Anspoks, RADIATION PHYSICS AND CHEMISTRY, 175, 108112 (2020). (DOI: 10.1016/j.radphyschem.2018.12.032) abstract

Smoothed Dissipative Particle Dynamics package for LAMMPS, M Jalalvand and MA Charsooghi and S Mohammadinejad, COMPUTER PHYSICS COMMUNICATIONS, 255, 107261 (2020). (DOI: 10.1016/j.cpc.2020.107261) abstract

Grain size dependence of hardness in nanocrystalline silicon carbide, CL Pan and LM Zhang and WL Jiang and W Setyawan and L Chen and ZM Li and N Liu and TS Wang, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 4396-4402 (2020). (DOI: 10.1016/j.jeurceramsoc.2020.05.060) abstract

Multivalent Assembly of Flexible Polymer Chains into Supramolecular Nanofibers, CB Cooper and JHO Kang and YK Yin and ZA Yu and HC Wu and S Nikzad and Y Ochiai and HP Yan and W Cai and ZN Bao, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 16814-16824 (2020). (DOI: 10.1021/jacs.0c07651) abstract

Synthesis and Characterization of Zinc Phthalocyanine-Cellulose Nanocrystal (CNC) Conjugates: Toward Highly Functional CNCs, KM Alam and P Kumar and S Gusarov and AE Kobryn and AP Kalra and S Zeng and A Goswami and T Thundat and K Shankar, ACS APPLIED MATERIALS & INTERFACES, 12, 43992-44006 (2020). (DOI: 10.1021/acsami.0c07179) abstract

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Homopolymer self-assembly of poly(propylene sulfone) hydrogels via dynamic noncovalent sulfone-sulfone bonding, FF Du and BF Qiao and TD Nguyen and MP Vincent and S Bobbala and SJ Yi and C Lescott and VP Dravid and M Olvera de la Cruz and EA Scott, NATURE COMMUNICATIONS, 11, 4896 (2020). (DOI: 10.1038/s41467-020-18657-5) abstract

Progressive Molecular Rearrangement and Heat Generation of Amorphous Polyethene Under Sliding Friction: Insight from the United-Atom Molecular Dynamics Simulations, YB Qang and WQ Wu and J Lu and BY Jiang and G Ziegmann, LANGMUIR, 36, 11303-11315 (2020). (DOI: 10.1021/acs.langmuir.0c01949) abstract

Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study, LQ Wang and MM Li and ZP Li and XQ Xu and MH Wang and P Wang and XX Hu and Y Zhang and XP Wang, FRONTIERS IN MATERIALS, 7, 523126 (2020). (DOI: 10.3389/fmats.2020.523126) abstract

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Modeling nonlocal electron-phonon coupling in organic crystals using interpolative maps: The spectroscopy of crystalline pentacene and 7,8,15,16-tetraazaterrylene, SE Strong and NJ Hestand, JOURNAL OF CHEMICAL PHYSICS, 153, 124113 (2020). (DOI: 10.1063/5.0021731) abstract

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Structure and vibrational properties of sodium silicate glass surfaces, Z Zhang and S Ispas and W Kob, JOURNAL OF CHEMICAL PHYSICS, 153, 124503 (2020). (DOI: 10.1063/5.0019514) abstract

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Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition, C Chen and X Jiang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 20829-20836 (2020). (DOI: 10.1039/d0cp01917h) abstract

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SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2-KCl Mixtures in the Condensed Phase, S Sharma and MS Emerson and F Wu and HM Wang and EJ Maginn and CJ Margulis, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 7832-7842 (2020). (DOI: 10.1021/acs.jpca.0c06721) abstract

Intrinsic Dissipation Due to Mode Coupling in Two-Dimensional-Material Resonators Revealed Through a Multiscale Approach, S De and A van der Zande and NR Aluru, PHYSICAL REVIEW APPLIED, 14, 034062 (2020). (DOI: 10.1103/PhysRevApplied.14.034062) abstract

Creep lifetime prediction of 9Cr-1Mo (grade T91) steel via small punch creep tests and hierarchical multiscale analysis, VP Nguyen and FA Ibupoto and L Pham and W Choi and K Shin and BJ Kim and MK Kim and ST Choi, MATERIALS AT HIGH TEMPERATURES, 37, 462-477 (2020). (DOI: 10.1080/09603409.2020.1824852) abstract

Tailoring the Nanostructure of Graphene as an Oil-Based Additive: toward Synergistic Lubrication with an Amorphous Carbon Film, XW Li and DK Zhang and XW Xu and KR Lee, ACS APPLIED MATERIALS & INTERFACES, 12, 43320-43330 (2020). (DOI: 10.1021/acsami.0c12890) abstract

Cation Selectivity in Capacitive Deionization: Elucidating the Role of Pore Size, Electrode Potential, and Ion Dehydration, MR Ceron and F Aydin and SA Hawks and DI Oyarzun and CK Loeb and A Deinhart and C Zhan and TA Pham and M Stadermann and PG Campbell, ACS APPLIED MATERIALS & INTERFACES, 12, 42644-42652 (2020). (DOI: 10.1021/acsami.0c07903) abstract

Inverted core-shell potential energy landscape of icosahedral clusters in deeply undercooled metallic liquids and glasses and its effect on the glass forming ability of bcc and fcc metals, DH Xu and ZM Wang and TY Chang and FZ Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 405402 (2020). (DOI: 10.1088/1361-648X/ab9913) abstract

The Role of Dimer Formation in the Nucleation of Superlattice Transformations and Its Impact on Disorder, IY Chen and JC daSilva and DM Balazs and MA Smeaton and LF Kourkoutis and T Hanrath and P Clancy, ACS NANO, 14, 11431-11441 (2020). (DOI: 10.1021/acsnano.0c03800) abstract

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Molecular View of Cavitation in Model-Solvated Polymer Networks, ZY Ye and RA Riggleman, MACROMOLECULES, 53, 7825-7834 (2020). (DOI: 10.1021/acs.macromol.0c00994) abstract

Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation, B Demir and KY Chan and DJ Searles, MACROMOLECULES, 53, 7635-7649 (2020). (DOI: 10.1021/acs.macromol.0c00824) abstract

A Database of Porous Rigid Amorphous Materials, R Thyagarajan and DS Sholl, CHEMISTRY OF MATERIALS, 32, 8020-8033 (2020). (DOI: 10.1021/acs.chemmater.0c03057) abstract

Investigation of Indenter-Size-Dependent Nanoplasticity of Silicon by Molecular Dynamics Simulation, JP Sun and BQ Xu and XR Zhuo and J Han and ZQ Yang and JH Jiang and AB Ma and GS Wu and PK Chu, ACS APPLIED ELECTRONIC MATERIALS, 2, 3039-3047 (2020). (DOI: 10.1021/acsaelm.0c00659) abstract

Hierarchical Short- and Medium-Range Order Structures in Amorphous GexSe1-x for Selectors Applications, F Tavanti and B Dianat and A Catellani and A Calzolari, ACS APPLIED ELECTRONIC MATERIALS, 2, 2961-2969 (2020). (DOI: 10.1021/acsaelm.0c00581) abstract

Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites, SV Kallivokas and AP Sgouros and DN Theodorou, PHYSICAL REVIEW E, 102, 030501 (2020). (DOI: 10.1103/PhysRevE.102.030501) abstract

Coupling effects in electromechanical ion transport in graphene nanochannels, YK Jin and TN Ng and R Tao and S Luo and Y Su and ZG Li, PHYSICAL REVIEW E, 102, 033112 (2020). (DOI: 10.1103/PhysRevE.102.033112) abstract

NiAl thin film growth on Ni(001) substrate using molecular dynamics simulations, H El Azrak and A Hassani and K Sbiaai and A Hasnaoui, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 91, 30301 (2020). (DOI: 10.1051/epjap/2020200186) abstract

Predicting heterogeneous ice nucleation with a data-driven approach, M Fitzner and P Pedevilla and A Michaelides, NATURE COMMUNICATIONS, 11, 4777 (2020). (DOI: 10.1038/s41467-020-18605-3) abstract

Bonding pressure effects on characteristics of microstructure, mechanical properties, and mass diffusivity of Ti-6Al-4V and TiAlNb diffusion-bonded joints, J Kundu and A Chakraborty and S Kundu, WELDING IN THE WORLD, 64, 2129-2143 (2020). (DOI: 10.1007/s40194-020-00989-x) abstract

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From deformation localization to melting and chemical segregation in metallic glass nanoparticles under high strain rate, Q Zhang and QK Li and M Li, JOURNAL OF APPLIED PHYSICS, 128, 115105 (2020). (DOI: 10.1063/5.0012172) abstract

Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields, A Massaro and J Avila and K Goloviznina and I Rivalta and C Gerbaldi and M Pavone and MFC Gomes and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 20114-20122 (2020). (DOI: 10.1039/d0cp02760j) abstract

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Designing high thermal conductivity of cross-linked epoxy resinviamolecular dynamics simulations, R Huo and ZY Zhang and N Athir and YH Fan and J Liu and L Shi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19735-19745 (2020). (DOI: 10.1039/d0cp02819c) abstract

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Structural properties and thermal stability of multi-walled black phosphorene nanotubes and their operation as temperature driven nanorotors, G Cuba-Supanta and HN Fernandez-Escamilla and J Guerrero- Sanchez and J Rojas-Tapia and N Takeuchi, NANOSCALE, 12, 18313-18321 (2020). (DOI: 10.1039/d0nr03815f) abstract

Modeling Intrinsic Wrinkles in Graphene and Their Effects on the Mechanical Properties, WQ Zhu and Y Liu and XD Wei, JOM, 72, 3987-3992 (2020). (DOI: 10.1007/s11837-020-04371-6) abstract

Thermal cycling effects on the structure and physical properties of granular materials, JB Coulibaly and MN Shah and ARF Loria, GRANULAR MATTER, 22, 80 (2020). (DOI: 10.1007/s10035-020-01054-6) abstract

Tuning the selective permeability of polydisperse polymer networks, WK Kim and R Chudoba and S Milster and R Roa and M Kanduc and J Dzubiella, SOFT MATTER, 16, 8144-8154 (2020). (DOI: 10.1039/d0sm01083a) abstract

The coalescence behavior of water and ethanol droplets: A molecular dynamic study, Y Que and S Tian and MX Li and XY Dai, MODERN PHYSICS LETTERS B, 34, 2050280 (2020). (DOI: 10.1142/S0217984920502802) abstract

Role of grain boundaries and substrate in plastic deformation of core- shell nanostructures, RR Santhapuram and DE Spearot and AK Nair, JOURNAL OF MATERIALS SCIENCE, 55, 16990-16999 (2020). (DOI: 10.1007/s10853-020-05234-w) abstract

On the real-time atomistic deformation of nano twinned CrCoFeNi high entropy alloy, SH Yan and QH Qin and Z Zhong, NANOTECHNOLOGY, 31, 385705 (2020). (DOI: 10.1088/1361-6528/ab99ef) abstract

Universal relationship of boson peak with Debye level and Debye-Waller factor in disordered materials, HP Zhang and BB Fan and JQ Wu and WH Wang and MZ Li, PHYSICAL REVIEW MATERIALS, 4, 095603 (2020). (DOI: 10.1103/PhysRevMaterials.4.095603) abstract

SARS-CoV-2 Virion Stabilization by Zn Binding, S Morante and G La Penna and G Rossi and F Stellato, FRONTIERS IN MOLECULAR BIOSCIENCES, 7, 222 (2020). (DOI: 10.3389/fmolb.2020.00222) abstract

Pressure-Dependent Ion Rejection in Nanopores, X Zhang and MJ Wei and F Xu and Y Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20498-20505 (2020). (DOI: 10.1021/acs.jpcc.0c03641) abstract

Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks-A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs, C Han and YH Yang and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20203-20212 (2020). (DOI: 10.1021/acs.jpcc.0c05942) abstract

Spreading Dynamics of Water Droplets on a Completely Wetting Surface, S Bekele and OG Evans and M Tsige, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20109-20115 (2020). (DOI: 10.1021/acs.jpcc.0c05167) abstract

Archimedean Tessellation Found by the Variation of Building Blocks' and Linkers' Geometry: In Silico Investigations, L Baran and W Rzysko and S Szajnar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 20101-20108 (2020). (DOI: 10.1021/acs.jpcc.0c05137) abstract

Temperature Dependence of the Water Infrared Spectrum: Driving Forces, Isosbestic Points, and Predictions, ZA Piskulich and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 7762-7768 (2020). (DOI: 10.1021/acs.jpclett.0c02301) abstract

Dynamical Accuracy of Water Models on Supercooling, TO Farmer and AJ Markvardsen and TH Rod and HN Bordallo and J Swenson, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 7469-7475 (2020). (DOI: 10.1021/acs.jpclett.0c02158) abstract

Molecular Dynamics Simulations of Aqueous Nonionic Surfactants on a Carbonate Surface, S Das and F Khabaz and Q Nguyen and RT Bonnecaze, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 8158-8166 (2020). (DOI: 10.1021/acs.jpcb.0c03997) abstract

Thermodynamics, Dynamics, and Rheology of Fuel Surrogates: Application of the Time-Temperature Superposition Principle in Molecular Dynamics Simulations, A Perego and F Khabaz, ENERGY & FUELS, 34, 10631-10640 (2020). (DOI: 10.1021/acs.energyfuels.0c01183) abstract

Large-Scale Topological Changes Restrain Malignant Progression in Colorectal Cancer, SE Johnstone and A Reyes and YF Qi and C Adriaens and E Hegazi and K Pelka and JH Chen and LLS Zou and Y Drier and V Hecht and N Shoresh and MK Selig and CA Lareau and S Iyer and SC Nguyen and EF Joyce and N Hacohen and RA Irizarry and B Zhang and MJ Aryee and BE Bernstein, CELL, 182, 1474-+ (2020). (DOI: 10.1016/j.cell.2020.07.030) abstract

Topological pruning enables ultra-low Rayleigh scattering in pressure- quenched silica glass, YJ Yang and O Homma and S Urata and M Ono and JC Mauro, NPJ COMPUTATIONAL MATERIALS, 6, 139 (2020). (DOI: 10.1038/s41524-020-00408-1) abstract

Investigations into the role of water concentration on mechanical behavior and nanomechanics ofBombyx morisilk fibroin using molecular dynamics simulations, M Patel and DK Dubey and SP Singh, JOURNAL OF MATERIALS SCIENCE, 55, 17019-17045 (2020). (DOI: 10.1007/s10853-020-05249-3) abstract

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Antiphase Boundaries Constitute Fast Cation Diffusion Paths in SrTiO(3)Memristive Devices, T Heisig and J Kler and HC Du and C Baeumer and F Hensling and M Glss and M Moors and A Locatelli and TO Mentes and F Genuzio and J Mayer and RA De Souza and R Dittmann, ADVANCED FUNCTIONAL MATERIALS, 30, 2004118 (2020). (DOI: 10.1002/adfm.202004118) abstract

The effects of interface layer in LZ/YSZ coupled system during thermal transportation at elevated temperatures: A molecular dynamics simulation study, XZ Wang and S Pilla and JW Che and QY Chen and JJ Linghu, CHEMICAL PHYSICS LETTERS, 755, 137788 (2020). (DOI: 10.1016/j.cplett.2020.137788) abstract

The phase transition of rapidly super-cooled Tungsten under 100 GPa, XZ Deng and L Lang and YF Mo and ZA Tian and WY Hu, CHEMICAL PHYSICS LETTERS, 755, 137789 (2020). (DOI: 10.1016/j.cplett.2020.137789) abstract

Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers, VT Pham and TH Fang, SCIENTIFIC REPORTS, 10, 15082 (2020). (DOI: 10.1038/s41598-020-72162-9) abstract

Molecular dynamics simulation on the deformation mechanism of monocrystalline and nano-twinned TiN under nanoindentation, P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, MATERIALS CHEMISTRY AND PHYSICS, 252, 123263 (2020). (DOI: 10.1016/j.matchemphys.2020.123263) abstract

Molecular transportation phenomena of simple liquids through a nanoporous graphene membrane, MR Hasan and B Kim, PHYSICAL REVIEW E, 102, 033110 (2020). (DOI: 10.1103/PhysRevE.102.033110) abstract

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH3): ReaxFF-Lg Molecular Dynamics Simulation, Y Zhao and Z Mei and FQ Zhao and SY Xu and XH Ju, ACS OMEGA, 5, 23193-23200 (2020). (DOI: 10.1021/acsomega.0c02968) abstract

Exo-selective, Reductive Heck Derived Polynorbornenes with Enhanced Molecular Weights, Yields, and Hydrocarbon Gas Transport Properties, BJ Sundell and JA Lawrence and DJ Harrigan and SB Lin and TP Headrick and JT O'Brien and WF Penniman and N Sandler, ACS MACRO LETTERS, 9, 1363-1368 (2020). (DOI: 10.1021/acsmacrolett.0c00555) abstract

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Superconducting Cu/Nb nanolaminate by coded accumulative roll bonding and its helium damage characteristics, R Gao and MM Jin and F Han and BM Wang and XP Wang and QF Fang and YH Dong and C Sun and L Shao and MD Li and J Li, ACTA MATERIALIA, 197, 212-223 (2020). (DOI: 10.1016/j.actamat.2020.07.031) abstract

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Molecular dynamics simulations of the liquid film evaporation heat transfer on different wettability hybrid surfaces at the nanoscale, Q Cao and W Shao and XH Ren and XT Ma and K Shao and Z Cui and Y Liu, JOURNAL OF MOLECULAR LIQUIDS, 314, 113610 (2020). (DOI: 10.1016/j.molliq.2020.113610) abstract

Balancing strength and ductility of cylindrical-shaped Cu64Zr36 nanoglass via embedded Cu nanocrystals, B Cai and D Wang and N Gao and JH Li and WS Lai and JB Liu and BX Liu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 544, 120211 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120211) abstract

Assessing the EDIP potential for atomic simulation of carbon diffusion, segregation and solubility in silicon melt, JP Luo and CY Zhou and YJ Cheng and LJ Liu, JOURNAL OF CRYSTAL GROWTH, 546, 125785 (2020). (DOI: 10.1016/j.jcrysgro.2020.125785) abstract

Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations, C Xu and J Wei and BW Huang and XC Meng and SF Xiao and HQ Deng and WY Hu, JOURNAL OF ALLOYS AND COMPOUNDS, 835, 155212 (2020). (DOI: 10.1016/j.jallcom.2020.155212) abstract

High-throughput investigations of configurational-transformation- dominated serrations in CuZr/Cu nanolaminates, WY Wang and B Gan and DY Lin and J Wang and YG Wang and B Tang and HC Kou and SL Shang and Y Wang and XY Gao and HF Song and XD Hui and LJ Kecskes and ZH Xia and KA Dahmen and PK Liaw and JS Li and ZK Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 53, 192-199 (2020). (DOI: 10.1016/j.jmst.2020.04.024) abstract

On the formation of shear bands in a metallic glass under tailored complex stress fields, SH Chen and T Li and WJ Chang and HD Yang and JC Zhang and HH Tang and SD Feng and FF Wu and YC Wu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 53, 112-117 (2020). (DOI: 10.1016/j.jmst.2020.02.082) abstract

Crease -induced targeted cutting and folding of graphene origami, N Wei and Y Chen and YY Zhang and JC Zheng and JH Zhao and YW Mai, CARBON, 165, 259-266 (2020). (DOI: 10.1016/j.carbon.2020.04.058) abstract

Low interfacial thermal resistance between crossed ultra -thin carbon nanothreads, HF Zhan and G Zhang and XY Zhuang and R Timon and YT Gu, CARBON, 165, 216-224 (2020). (DOI: 10.1016/j.carbon.2020.04.065) abstract

Interfacial interactions between Bakken crude oil and injected gases at reservoir temperature: A molecular dynamics simulation study, CC Li and H Pu and X Zhong and YH Li and JX Zhao, FUEL, 276, 118058 (2020). (DOI: 10.1016/j.fuel.2020.118058) abstract

Heteroatom-Rich Porous Carbons Derived from Nontoxic Green Organic Crystals for High-Performance Symmetric and Asymmetric Supercapacitors with Aqueous/Gel Electrolyte, MM Wang and KH Han and JH Qi and JX Li and ZC Teng and JG Zhang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 8, 13634-13647 (2020). (DOI: 10.1021/acssuschemeng.0c03267) abstract

Shear localization in molecular crystal cyclotetramethylene- tetranitramine (beta-HMX): Constitutive behavior of the shear band, M Khan and CR Picu, JOURNAL OF APPLIED PHYSICS, 128, 105902 (2020). (DOI: 10.1063/5.0020561) abstract

Effects of grain boundary structures on primary radiation damage and radiation-induced segregation in austenitic stainless steel, J Gao and FD Chen and XB Tang and GJ Ge and JW Lin and SK Shen, JOURNAL OF APPLIED PHYSICS, 128, 105304 (2020). (DOI: 10.1063/5.0016404) abstract

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Phase transitions on non-uniformly curved surfaces: coupling between phase and location, JO Law and JM Dean and MA Miller and H Kusumaatmaja, SOFT MATTER, 16, 8069-8077 (2020). (DOI: 10.1039/d0sm00652a) abstract

Universal Effect of Excitation Dispersion on the Heat Capacity and Gapped States in Fluids, NP Kryuchkov and LA Mistryukova and AV Sapelkin and VV Brazhkin and SO Yurchenko, PHYSICAL REVIEW LETTERS, 125, 125501 (2020). (DOI: 10.1103/PhysRevLett.125.125501) abstract

On-the-fly determination of active region centers in adaptive- partitioning QM/MM, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19307-19317 (2020). (DOI: 10.1039/d0cp03034a) abstract

Homogeneous nucleation of carbon dioxide in supersonic nozzles I: experiments and classical theories, KK Dingilian and R Halonen and V Tikkanen and B Reischl and H Vehkamaki and BE Wyslouzil, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19282-19298 (2020). (DOI: 10.1039/d0cp02279a) abstract

Lithium, sodium and magnesium ion conduction in solid state mixed polymer electrolytes, AB Puthirath and T Tsafack and S Patra and P Thakur and N Chakingal and SK Saju and A Baburaj and K Kato and G Babu and TN Narayanan and PM Ajayan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19108-19119 (2020). (DOI: 10.1039/d0cp02609c) abstract

Thermal transport and spin-dependent Seebeck effect in parallel step- like zigzag graphene nanoribbon junctions, XY Tan and LL Liu and GF Du and HH Fu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 19100-19107 (2020). (DOI: 10.1039/d0cp02732d) abstract

Atomic structure causing an obvious difference in thermal conductance at the Pd-H2O interface: a molecular dynamics simulation, SC Li and Y Chen and JH Zhao and CL Wang and N Wei, NANOSCALE, 12, 17870-17879 (2020). (DOI: 10.1039/d0nr04594b) abstract

Remarkably high thermal-driven MoS(2)grain boundary migration mobility and its implications on defect healing, XJ Liu and ZG Yu and G Zhang and YW Zhang, NANOSCALE, 12, 17746-17753 (2020). (DOI: 10.1039/d0nr03871g) abstract

Molecular mechanisms of thermal instability in hybrid perovskite light absorbers for photovoltaic solar cells, MC Wang and V Vasudevan and SC Lin and J Jasieniak and SP Russo and N Birbilis and NV Medhekar, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17765-17779 (2020). (DOI: 10.1039/d0ta05356b) abstract

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study, MT Vahdat and D Campi and N Colonna and LF Villalobos and N Marzari and KV Agrawal, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17747-17755 (2020). (DOI: 10.1039/d0ta03071f) abstract

Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites, F Jahanbakhshi and M Mladenovic and E Kneschaurek and L Merten and MC Gelvez-Rueda and P Ahlawat and Y Li and A Ducinskas and A Hinderhofer and MI Dar and W Tress and B Carlsen and A Ummadisingu and SM Zakeeruddin and A Hagfeldt and F Schreiber and FC Grozema and U Rothlisberger and JV Milic and M Graetzel, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17732-17740 (2020). (DOI: 10.1039/d0ta05022a) abstract

Stacking fault formation created by plastic deformation at low temperature and small scales in silicon, L Pizzagalli and J Godet and S Brochard and HJ Gotsis and T Albaret, PHYSICAL REVIEW MATERIALS, 4, 093603 (2020). (DOI: 10.1103/PhysRevMaterials.4.093603) abstract

Signature of local stress states in the deformation behavior of metallic glasses, XL Bian and D Sopu and G Wang and BA Sun and J Bednarcik and C Gammer and QJ Zhai and J Eckert, NPG ASIA MATERIALS, 12, 59 (2020). (DOI: 10.1038/s41427-020-00241-4) abstract

Influence of substrate on ultrafast water transport property of multilayer graphene coatings, TC Kueh and H Yu and A Soh and HA Wu and YM Hung, NANOTECHNOLOGY, 31, 375704 (2020). (DOI: 10.1088/1361-6528/ab9864) abstract

Design, Synthesis, and Characterization of Metal-Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants (vol 123, pg 19748, 2019), JP Ruffley and I Goodenough and TY Luo and M Richard and E Borguet and NL Rosi and JK Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 19873-19873 (2020). (DOI: 10.1021/acs.jpcc.0c07650) abstract

On Self-Limiting Rotation and Diffusion Mechanisms during Sintering of Silver Nanowires, MN Jahangir and H Devaraj and R Malhotra, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 19849-19857 (2020). (DOI: 10.1021/acs.jpcc.0c05716) abstract

Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data, AO Tipeev and ED Zanotto and JP Rino, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7979-7988 (2020). (DOI: 10.1021/acs.jpcb.0c05480) abstract

Efficient recursive Adams-Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials, J Marti and B Diaz, MOLECULAR SIMULATION, 46, 1248-1254 (2020). (DOI: 10.1080/08927022.2020.1815730) abstract

The effects of stacking mode and thickness on the frictional behaviour of multilayer silicene, C Qian and JG Wang, RSC ADVANCES, 10, 33129-33136 (2020). (DOI: 10.1039/d0ra05282e) abstract

Emergent Elasticity in Amorphous Solids, JN Nampoothiri and YQ Wang and K Ramola and J Zhang and S Bhattacharjee and B Chakraborty, PHYSICAL REVIEW LETTERS, 125, 118002 (2020). (DOI: 10.1103/PhysRevLett.125.118002) abstract

The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction, AR Genreith-Schriever and JP Parras and HJ Heelweg and RA De Souza, CHEMELECTROCHEM, 7, 4718-4723 (2020). (DOI: 10.1002/celc.202000773) abstract

Local self-motion of water through the Van Hove function, Y Shinohara and W Dmowski and T Iwashita and D Ishikawa and AQR Baron and T Egami, PHYSICAL REVIEW E, 102, 032604 (2020). (DOI: 10.1103/PhysRevE.102.032604) abstract

End-Adsorbing Chains in Polymer Brushes: Pathway to Highly Metastable Switchable Surfaces, M Koch and D Romeis and JU Sommer, MACROMOLECULES, 53, 7356-7368 (2020). (DOI: 10.1021/acs.macromol.0c01094) abstract

In situ Synthesizing Carbon-Based Film by Tribo-Induced Catalytic Degradation of Poly-alpha-Olefin Oil for Reducing Friction and Wear, X Xu and ZB Xu and JF Sun and GB Tang and FH Su, LANGMUIR, 36, 10555-10564 (2020). (DOI: 10.1021/acs.langmuir.0c01896) abstract

An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes, U Gupta and FA Escobedo, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5866-5875 (2020). (DOI: 10.1021/acs.jctc.0c00283) abstract

An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains, P Gutlein and J Blumberger and H Oberhofer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5723-5735 (2020). (DOI: 10.1021/acs.jctc.0c00151) abstract

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube, KH Shi and YF Shen and EE Santiso and KE Gubbins, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5548-5561 (2020). (DOI: 10.1021/acs.jctc.0c00607) abstract

Interfacial Layering in the Electric Double Layer of Ionic Liquids, JP de Souza and ZAH Goodwin and M McEldrew and AA Kornyshev and MZ Bazant, PHYSICAL REVIEW LETTERS, 125, 116001 (2020). (DOI: 10.1103/PhysRevLett.125.116001) abstract

Atomistic Simulation of Nano-Rolling Process for Nanocrystalline Tungsten, KV Reddy and S Pal, JOM, 72, 3977-3986 (2020). (DOI: 10.1007/s11837-020-04337-8) abstract

Ionic Liquids as Extractants for Nanoplastics, R Elfgen and S Gehrke and O Holloczki, CHEMSUSCHEM, 13, 5449-5459 (2020). (DOI: 10.1002/cssc.202001749) abstract

Seeding method for ice nucleation under shear, A Goswami and IS Dalal and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 153, 094502 (2020). (DOI: 10.1063/5.0021206) abstract

A theoretical study on three long-range interactions between two nanoparticles under the humid condition, AP Hua and JH Zhu and J Ma and JH Zhao, JOURNAL OF APPLIED PHYSICS, 128, 095107 (2020). (DOI: 10.1063/5.0020044) abstract

Machine Learning-Based Detection of Graphene Defects with Atomic Precision, BW Zheng and GX Gu, NANO-MICRO LETTERS, 12, 181 (2020). (DOI: 10.1007/s40820-020-00519-w) abstract

Development of interatomic potential for Al-Tb alloys using a deep neural network learning method, L Tang and ZJ Yang and TQ Wen and KM Ho and MJ Kramer and CZ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 18467-18479 (2020). (DOI: 10.1039/d0cp01689f) abstract

Evolution of high-frequency Raman modes and their doping dependence in twisted bilayer MoS2, R Debnath and I Maity and R Biswas and V Raghunathan and M Jain and A Ghosh, NANOSCALE, 12, 17272-17280 (2020). (DOI: 10.1039/c9nr09897f) abstract

All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules, HS Sachar and TH Pial and BS Chava and S Das, SOFT MATTER, 16, 7808-7822 (2020). (DOI: 10.1039/d0sm01000f) abstract

Single-molecule confinement with uniform electrodynamic nanofluidics, S Ghosh and N Karedla and I Gregor, LAB ON A CHIP, 20, 3249-3257 (2020). (DOI: 10.1039/d0lc00398k) abstract

Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces, F Ospina-Acevedo and NX Guo and PB Balbuena, JOURNAL OF MATERIALS CHEMISTRY A, 8, 17036-17055 (2020). (DOI: 10.1039/d0ta05132b) abstract

Room temperature dynamic indentation response of partially crystallized Zr-Cu metallic glass, KSNS Idury and P Rastogi and RL Narayan and N Singh and KR Ravi and BS Murty and J Bhatt, JOURNAL OF ALLOYS AND COMPOUNDS, 834, 155161 (2020). (DOI: 10.1016/j.jallcom.2020.155161) abstract

Understanding the Dehydrogenation Pathways of Ammonium Octahydrotriborate (NH4B3H8) by Molecular Dynamics Simulations with the Reactive Force Field (ReaxFF), P Gao and J Zhang, ADVANCED THEORY AND SIMULATIONS, 3, 2000139 (2020). (DOI: 10.1002/adts.202000139) abstract

An ESCRT-III Polymerization Sequence Drives Membrane Deformation and Fission, AK Pfitzner and V Mercier and XY Jiang and JM von Filseck and B Baum and A Saric and A Roux, CELL, 182, 1140-+ (2020). (DOI: 10.1016/j.cell.2020.07.021) abstract

Combined Small-Angle Neutron Scattering, Diffusion NMR, and Molecular Dynamics Study of a Eutectogel: Illuminating the Dynamical Behavior of Glyceline Confined in Bacterial Cellulose Gels, CJ Smith and DV Wagle and N Bhawawet and S Gehrke and O Holloczki and SV Pingali and H O'Neill and GA Baker, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7647-7658 (2020). (DOI: 10.1021/acs.jpcb.0c04916) abstract

Using Molecular Simulation to Compute Transport Coefficients of Molecular Gases, XP Wang and S Ramirez-Hinestrosa and D Frenkel, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7636-7646 (2020). (DOI: 10.1021/acs.jpcb.0c04462) abstract

Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior, O Shayestehpour and S Zahn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7586-7597 (2020). (DOI: 10.1021/acs.jpcb.0c03091) abstract

An Atomistic Study of the Stress Corrosion Cracking in Graphene, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 7060-7070 (2020). (DOI: 10.1021/acs.jpca.0c04758) abstract

Energy exchange in M-crowdion clusters in 2D Morse lattice, IA Shepelev and DV Bachurin and EA Korznikova and SV Dmitriev, EUROPEAN PHYSICAL JOURNAL B, 93, 167 (2020). (DOI: 10.1140/epjb/e2020-10160-0) abstract

Effect of Electric Potential and Chain Length on Tribological Performances of Ionic Liquids as Additives for Aqueous Systems and Molecular Dynamics Simulations, R Dong and LY Bao and QL Yu and Y Wu and ZF Ma and JY Zhang and MR Cai and F Zhou and WM Liu, ACS APPLIED MATERIALS & INTERFACES, 12, 39910-39919 (2020). (DOI: 10.1021/acsami.0c11016) abstract

Supertough Lignin Hydrogels with Multienergy Dissipative Structures and Ultrahigh Antioxidative Activities, XY You and XL Wang and HJ Zhang and KP Cui and AK Zhang and LP Wang and C Yadav and XP Li, ACS APPLIED MATERIALS & INTERFACES, 12, 39892-39901 (2020). (DOI: 10.1021/acsami.0c10657) abstract

Giant Effect of Negative Compressibility in a Water-Porous Metal-CO2 System for Sensing Applications, A Anagnostopoulos and S Knauer and YL Ding and Y Grosu, ACS APPLIED MATERIALS & INTERFACES, 12, 39756-39763 (2020). (DOI: 10.1021/acsami.0c08752) abstract

A Revisited Mechanism of the Graphite-to-Diamond Transition at High Temperature, SC Zhu and XZ Yan and J Liu and AR Oganov and Q Zhu, MATTER, 3, 864-878 (2020). (DOI: 10.1016/j.matt.2020.05.013) abstract

Optimal number of faces for fast self-folding kirigami, HPM Melo and CS Dias and NAM Araujo, COMMUNICATIONS PHYSICS, 3, 154 (2020). (DOI: 10.1038/s42005-020-00423-0) abstract

Atomic-Scale Simulations of Meteor Ablation, G Guttormsen and AC Fletcher and MM Oppenheim, JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS, 125, e2020JA028229 (2020). (DOI: 10.1029/2020JA028229) abstract

Wave-Packet Dynamics Study of the Transport Characteristics of Perforated Bilayer Graphene Nanoribbons, VA Demin and DG Kvashnin and P Vancso and GI Mark and LA Chernozatonskii, JETP LETTERS, 112, 305-309 (2020). (DOI: 10.1134/S0021364020170063) abstract

Relationship Between Structure and Energy of Symmetric Tilt Grain Boundaries in Ag and Ni, A Ayadi and H Laib and O Khalfallah, ACTA PHYSICA POLONICA A, 138, 528-532 (2020). (DOI: 10.12693/APhysPolA.138.528) abstract

Role of Chemical Composition of Recycling Agents in Their Interactions with Oxidized Asphaltene Molecules, E Fini and AI Rajib and D Oldham and A Samieadel and S Hosseinnezhad, JOURNAL OF MATERIALS IN CIVIL ENGINEERING, 32, 04020268 (2020). (DOI: 10.1061/(ASCE)MT.1943-5533.0003352) abstract

When Thermodynamic Properties of Adsorbed Films Depend on Size: Fundamental Theory and Case Study, BA Strom and JY He and D Bedeaux and S Kjelstrup, NANOMATERIALS, 10, 1691 (2020). (DOI: 10.3390/nano10091691) abstract

Dependencies of Surface Condensation on the Wettability and Nanostructure Size Differences, MJ Liao and LQ Duan, NANOMATERIALS, 10, 1831 (2020). (DOI: 10.3390/nano10091831) abstract

Molecular Dynamics Simulation on Creep Behavior of Nanocrystalline TiAl Alloy, F Zhao and J Zhang and CW He and Y Zhang and XL Gao and L Xie, NANOMATERIALS, 10, 1693 (2020). (DOI: 10.3390/nano10091693) abstract

Review of Non-Classical Features of Deformation Twinning in hcp Metals and Their Description by Disconnection Mechanisms, A Ostapovets and A Serra, METALS, 10, 1134 (2020). (DOI: 10.3390/met10091134) abstract

A Molecular Dynamics Investigation of the Temperature Effect on the Mechanical Properties of Selected Thin Films for Hydrogen Separation, ST Oyinbo and TC Jen, MEMBRANES, 10, 241 (2020). (DOI: 10.3390/membranes10090241) abstract

A computational investigation of particle acoustic agglomeration in a resonance tube, JZ Liu and XD Li, POWDER TECHNOLOGY, 374, 82-94 (2020). (DOI: 10.1016/j.powtec.2020.07.042) abstract

Compression behavior of microcrystalline cellulose spheres: Single particle compression and confined bulk compression across regimes, MA Cooper and MS Oliver and DC Bufford and BC White and JB Lechman, POWDER TECHNOLOGY, 374, 10-21 (2020). (DOI: 10.1016/j.powtec.2020.06.089) abstract

Intercalated ion tuning of the cross-plane thermal transport properties of graphite, WJ Ju and CM Zhu and ZY Wei, AIP ADVANCES, 10, 095225 (2020). (DOI: 10.1063/5.0023229) abstract

Characterizing chromatin folding coordinate and landscape with deep learning, WJ Xie and YF Qi and B Zhang, PLOS COMPUTATIONAL BIOLOGY, 16, e1008262 (2020). (DOI: 10.1371/journal.pcbi.1008262) abstract

A machine-learning-enhanced hierarchical multiscale method for bridging from molecular dynamics to continua, SP Xiao and RJ Hu and Z Li and S Attarian and KM Bjork and A Lendasse, NEURAL COMPUTING & APPLICATIONS, 32, 14359-14373 (2020). (DOI: 10.1007/s00521-019-04480-7) abstract

Atomic diffusion behavior and diffusion mechanism in Fe-Cu bimetal casting process studied by molecular dynamics simulation and experiment, GW Zhang and YY Kang and MJ Wang and H Xu and HM Jia, MATERIALS RESEARCH EXPRESS, 7, 096519 (2020). (DOI: 10.1088/2053-1591/abb90f) abstract

Interaction Between Interstitial Dislocation Loop and Micro-Crack in bcc Iron Investigated by Molecular Dynamics Method, JJ Liang and N Gao and YH Li, ACTA METALLURGICA SINICA, 56, 1286-1294 (2020). (DOI: 10.11900/0412.1961.2020.00021) abstract

Ultimate suppression of thermal transport in amorphous silicon nitride by phononic nanostructure, N Tambo and YX Liao and C Zhou and EM Ashley and K Takahashi and PF Nealey and Y Naito and J Shiomi, SCIENCE ADVANCES, 6, eabc0075 (2020). (DOI: 10.1126/sciadv.abc0075) abstract

Molecular dynamics study of the effect of lithium on the tensile behaviors of bcc iron, W Wei and XG Yu, MATERIALS TODAY COMMUNICATIONS, 24, 101217 (2020). (DOI: 10.1016/j.mtcomm.2020.101217) abstract

Water-ion permselectivity of narrow-diameter carbon nanotubes, YH Li and ZW Li and F Aydin and JN Quan and X Chen and YC Yao and C Zhan and YF Chen and TA Pham and A Noy, SCIENCE ADVANCES, 6, eaba9966 (2020). (DOI: 10.1126/sciadv.aba9966) abstract

Mechanical and microstructural response of densified silica glass under uniaxial compression: Atomistic simulations*, YF Xie and F Feng and YJ Li and ZQ Hu and JL Shao and Y Mei, CHINESE PHYSICS B, 29, 108101 (2020). (DOI: 10.1088/1674-1056/aba5fe) abstract

Interfacial coupling effects on the thermal conductivity of few-layer graphene, YJ Kan and F Hong and ZY Wei and KD Bi, MATERIALS RESEARCH EXPRESS, 7, 095602 (2020). (DOI: 10.1088/2053-1591/abb69c) abstract

Disordered Filaments Mediate the Fibrillogenesis of Type I Collagen in Solution, AR McCluskey and KSW Hung and B Marzec and JO Sindt and NAJM Sommerdijk and PJ Camp and F Nudelman, BIOMACROMOLECULES, 21, 3631-3643 (2020). (DOI: 10.1021/acs.biomac.0c00667) abstract

Thermal Compaction of Disordered and Elastin-like Polypeptides: A Temperature-Dependent, Sequence-Specific Coarse-Grained Simulation Model, U Baul and M Bley and J Dzubiella, BIOMACROMOLECULES, 21, 3523-3538 (2020). (DOI: 10.1021/acs.biomac.0c00546) abstract

Insights into dynamic sliding contacts from conductive atomic force microscopy, N Chan and MR Vazirisereshk and A Martini and P Egberts, NANOSCALE ADVANCES, 2, 4117-4124 (2020). (DOI: 10.1039/d0na00414f) abstract

Insight into the pressure-induced displacement mechanism for selecting efficient nanofluids in various capillaries, X Wang and ZL Zhang and J Zhang and JY He, ENVIRONMENTAL SCIENCE-NANO, 7, 2785-2794 (2020). (DOI: 10.1039/d0en00462f) abstract

Curvature-induced hydrophobicity at imogolite-water interfaces, A Fernandez-Martinez and JH Tao and AF Wallace and IC Bourg and MR Johnson and JJ De Yoreo and G Sposito and GJ Cuello and L Charlet, ENVIRONMENTAL SCIENCE-NANO, 7, 2759-2772 (2020). (DOI: 10.1039/d0en00304b) abstract

Effects of porosity and pore microstructure on the mechanical behavior of nanoporous silver, Y Yao and Q Huang and SB Wang, MATERIALS TODAY COMMUNICATIONS, 24, 101236 (2020). (DOI: 10.1016/j.mtcomm.2020.101236) abstract

Revealing hidden medium-range order in amorphous materials using topological data analysis, SS Sorensen and CAN Biscio and M Bauchy and L Fajstrup and MM Smedskjaer, SCIENCE ADVANCES, 6, eabc2320 (2020). (DOI: 10.1126/sciadv.abc2320) abstract

Investigation on gallium nitride with N-vacancy defect nano-grinding by molecular dynamics, YH Huang and MC Wang and YX Xu and FL Zhu, JOURNAL OF MANUFACTURING PROCESSES, 57, 153-162 (2020). (DOI: 10.1016/j.jmapro.2020.06.018) abstract

Improving thermal conduction across cathode/electrolyte interfaces in solid-state lithium-ion batteries by hierarchical hydrogen-bond network, JL He and L Zhang and L Liu, MATERIALS & DESIGN, 194, 108927 (2020). (DOI: 10.1016/j.matdes.2020.108927) abstract

Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes, R Du and AY Zhang and ZH Du and XY Zhang, MATERIALS, 13, 3689 (2020). (DOI: 10.3390/ma13173689) abstract

Formation of Interstellar Complex Polycyclic Aromatic Hydrocarbons: Insights from Molecular Dynamics Simulations of Dehydrogenated Benzene, M Hanine and ZS Meng and SR Lu and P Xie and S Picaud and M Devel and Z Wang, ASTROPHYSICAL JOURNAL, 900, 188 (2020). (DOI: 10.3847/1538-4357/abab06) abstract

Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries, DA Kolosov and OE Glukhova, APPLIED SCIENCES-BASEL, 10, 5786 (2020). (DOI: 10.3390/app10175786) abstract

Shock-induced deformation twinning and softening in magnesium single crystals, TJ Flanagan and S Vijayan and S Galitskiy and J Davis and BA Bedard and CL Williams and AM Dongare and M Aindow and SW Lee, MATERIALS & DESIGN, 194, 108884 (2020). (DOI: 10.1016/j.matdes.2020.108884) abstract

Fracture properties of thin film TiN at elevated temperatures, J Buchinger and L Lofler and J Ast and A Wagner and Z Chen and J Michler and ZL Zhang and PH Mayrhofer and D Holec and M Bartosik, MATERIALS & DESIGN, 194, 108885 (2020). (DOI: 10.1016/j.matdes.2020.108885) abstract

Simulation study of evolution of helium induced defects in bulk tungsten, MY Ye and J Zhan and SF Mao and Z Liu and YM Ding, FUSION ENGINEERING AND DESIGN, 158, 111864 (2020). (DOI: 10.1016/j.fusengdes.2020.111864) abstract

Molecular-scale friction at a water-graphene interface and its relationship with slip behavior, LY Zhang and KL Wu and ZX Chen and J Li and XR Yu and S Yang, PHYSICS OF FLUIDS, 32, 092001 (2020). (DOI: 10.1063/5.0016028) abstract

Dense gas flow simulations in ultra-tight confinement, Q Sheng and L Gibelli and J Li and MK Borg and YH Zhang, PHYSICS OF FLUIDS, 32, 092003 (2020). (DOI: 10.1063/5.0019559) abstract

Study of nickel-coated aluminum nanoparticles using molecular dynamic simulations and thermodynamic modeling, M Singh and SK Naspoori and VK Arghode and R Kumar, JOURNAL OF NANOPARTICLE RESEARCH, 22, 269 (2020). (DOI: 10.1007/s11051-020-04979-4) abstract

Active Brownian particles simulated in molecular dynamics*, LY Wang and XP Xu and ZG Li and TZ Qian, CHINESE PHYSICS B, 29, 090501 (2020). (DOI: 10.1088/1674-1056/aba60d) abstract

Molecular dynamics investigation of material deformation behavior of PMMA in nanoimprint lithography, JI Odujole and S Desai, AIP ADVANCES, 10, 095102 (2020). (DOI: 10.1063/5.0014458) abstract

Cooling-rate dependence of thermal conductivity in a sodium silicate glass: A molecular dynamics study, K Chojin and M Shimizu and Y Shimotsuma and K Miura, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 128, 656-659 (2020). (DOI: 10.2109/jcersj2.20039) abstract

Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures, B Mortazavi and EV Podryabinkin and S Roche and T Rabczuk and XY Zhuang and AV Shapeev, MATERIALS HORIZONS, 7, 2359-2367 (2020). (DOI: 10.1039/d0mh00787k) abstract

Graphene gets bent Two-dimensional nanomaterials are bending the rules of the papercraft known as kirigami, B Grosso and E Mele, PHYSICS TODAY, 73, 46-52 (2020). abstract

Modified Timoshenko beam model for bending behaviors of layered materials and structures, HS Qin and YB Yan and HC Liu and JR Liu and YW Zhang and YL Liu, EXTREME MECHANICS LETTERS, 39, 100799 (2020). (DOI: 10.1016/j.eml.2020.100799) abstract

Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study, L Pascazio and JW Martin and K Bowal and J Akroyd and M Kraft, COMBUSTION AND FLAME, 219, 45-56 (2020). (DOI: 10.1016/j.combustflame.2020.04.029) abstract

Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale, CH Li and Z Yue and LM Espinoza-Fonseca and GA Voth, BIOPHYSICAL JOURNAL, 119, 1033-1040 (2020). (DOI: 10.1016/j.bpj.2020.07.027) abstract

Insights into the Spin-Lattice Dynamics of Organic Radicals Beyond Molecular Tumbling: A Combined Molecular Dynamics and Machine-Learning Approach, A Lunghi, APPLIED MAGNETIC RESONANCE, 51, 1343-1356 (2020). (DOI: 10.1007/s00723-020-01255-5) abstract

Deformation and instability of three-dimensional graphene honeycombs under in-plane compression: Atomistic simulations, LX Cao and FF Fan, EXTREME MECHANICS LETTERS, 39, 100861 (2020). (DOI: 10.1016/j.eml.2020.100861) abstract

Anisotropic mechanical strength, negative Poisson's ratio and fracture mechanism of borophene with defects, VT Pham and TH Fang, THIN SOLID FILMS, 709, 138197 (2020). (DOI: 10.1016/j.tsf.2020.138197) abstract

Grain boundary migration and Zener pinning in a nanocrystalline Cu-Ag alloy, RJ Li and J Zhou and Y Li and YH Liu and BB Zhao and FZ Ren, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065017 (2020). (DOI: 10.1088/1361-651X/aba737) abstract

Exploiting model uncertainty to improve the scalability of long-time simulations using Parallel Trajectory Splicing, A Garmon and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 065015 (2020). (DOI: 10.1088/1361-651X/aba511) abstract

Irradiation of nanoporous structures with light and heavy low-energy ions: Sputtering enhancement and pore sealing, AA Sycheva and EN Voronina and TV Rakhimova and LS Novikov and AT Rakhimov, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 053004 (2020). (DOI: 10.1116/6.0000389) abstract

Unexpected hydroxide ion structure and properties at low hydration, I Zadok and H Long and B Pivovar and A Roznowska and A Michalak and DR Dekel and S Srebnik, JOURNAL OF MOLECULAR LIQUIDS, 313, 113485 (2020). (DOI: 10.1016/j.molliq.2020.113485) abstract

Investigation the effects of an external driving force and cone shape of roughness on the phase change behavior of Argon fluid within a microchannel by molecular dynamic simulation, AS Goldanlou and M Zarringhalam and N Shirani and A Alizadeh and D Toghraie and S Rostami, JOURNAL OF MOLECULAR LIQUIDS, 313, 113503 (2020). (DOI: 10.1016/j.molliq.2020.113503) abstract

A theoretical investigation of different point charges combined with GAFF and OPLS-AA for acetic anhydride, V Ponnuchamy, CHEMICAL PHYSICS LETTERS, 754, 137707 (2020). (DOI: 10.1016/j.cplett.2020.137707) abstract

Highly porous tungsten for plasma-facing applications in nuclear fusion power plants: a computational analysis of hollow nanoparticles, P Diaz- Rodriguez and F Munoz and J Rogan and I Martin-Bragado and JM Perlado and O Pena-Rodriguez and A Rivera and FJ Valencia, NUCLEAR FUSION, 60, 096017 (2020). (DOI: 10.1088/1741-4326/aba092) abstract

Effects of point defects on oxidation of 3C-SiC, JQ Xi and C Liu and I Szlufarska, JOURNAL OF NUCLEAR MATERIALS, 538, 152308 (2020). (DOI: 10.1016/j.jnucmat.2020.152308) abstract

Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate, T Honorio and P Guerra and A Bourdot, CEMENT AND CONCRETE RESEARCH, 135, 106126 (2020). (DOI: 10.1016/j.cemconres.2020.106126) abstract

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals, E Fransson and P Erhart, ACTA MATERIALIA, 196, 770-775 (2020). (DOI: 10.1016/j.actamat.2020.06.040) abstract

Generality of abnormal viscosity drop on cooling of CuZr alloy melts and its structural origin, W Chu and JX Shang and KB Yin and NN Ren and LN Hu and YB Zhao and BS Dong, ACTA MATERIALIA, 196, 690-703 (2020). (DOI: 10.1016/j.actamat.2020.07.018) abstract

In-situ TEM study of dislocation interaction with twin boundary and retraction in twinned metallic nanowires, GM Cheng and S Yin and CJ Li and TH Chang and G Richter and HJ Gao and Y Zhu, ACTA MATERIALIA, 196, 304-312 (2020). (DOI: 10.1016/j.actamat.2020.06.055) abstract

Energetic upscaling strategy for grain growth. i: Fast mesoscopic model based on dissipation, S Sakout and D Weisz-Patrault and A Ehrlacher, ACTA MATERIALIA, 196, 261-279 (2020). (DOI: 10.1016/j.actamat.2020.06.032) abstract

Vacancy diffusion in multi-principal element alloys: The role of chemical disorder in the ordered lattice, SL Thomas and S Patala, ACTA MATERIALIA, 196, 144-153 (2020). (DOI: 10.1016/j.actamat.2020.06.022) abstract

Enhanced radiation tolerance of the Ni-Co-Cr-Fe high-entropy alloy as revealed from primary damage, YP Lin and TF Yang and L Lang and C Shan and HQ Deng and WY Hu and F Gao, ACTA MATERIALIA, 196, 133-143 (2020). (DOI: 10.1016/j.actamat.2020.06.027) abstract

Twin boundary sliding in single crystalline Cu and Al nanowires, SH Kim and JH Park and HK Kim and JP Ahn and DM Whang and JC Lee, ACTA MATERIALIA, 196, 69-77 (2020). (DOI: 10.1016/j.actamat.2020.06.028) abstract

Bulk nanolaminated graphene (reduced graphene oxide)-aluminum composite tolerant of radiation damage, Y Liu and YP Zeng and Q Guo and J Zhang and ZQ Li and DB Xiong and XY Li and D Zhang, ACTA MATERIALIA, 196, 17-29 (2020). (DOI: 10.1016/j.actamat.2020.06.018) abstract

Molecular dynamics simulation on evaporation of a suspending difluoromethane nanodroplet, XH Wu and Z Yang and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 120024 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120024) abstract

Shock-induced plasticity and damage in single-crystalline Cu at elevated temperatures by molecular dynamics simulations, X Tian and JZ Cui and KP Ma and MZ Xiang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 120013 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.120013) abstract

Molecular dynamics studies of bubble nucleation on a grooved substrate, YJ Chen and B Yu and Y Zou and BN Chen and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 158, 119850 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119850) abstract

Grain-size effect on plastic flow stress of nanolaminated polycrystalline aluminum/graphene composites, XH Zhou and X Liu and JJ Shang and QS Yang, MECHANICS OF MATERIALS, 148, 103530 (2020). (DOI: 10.1016/j.mechmat.2020.103530) abstract

Strain hardening and embrittlement of Al crystal with a surface oxidized void, YH Wu and WS Yu and SP Shen, MECHANICS OF MATERIALS, 148, 103531 (2020). (DOI: 10.1016/j.mechmat.2020.103531) abstract

Comparative investigation of microjetting from tin surface subjected to laser and plane impact loadings via molecular dynamics simulations, GQ Tang and B Li and XL Deng and L Wang and WJ Zhu and WY Hu and F Gao, MECHANICS OF MATERIALS, 148, 103479 (2020). (DOI: 10.1016/j.mechmat.2020.103479) abstract

Strain-rate effect on plasticity and omega-phase transformation in single crystal titanium: A molecular dynamics study, S Rawat and S Chaturvedi, MECHANICS OF MATERIALS, 148, 103529 (2020). (DOI: 10.1016/j.mechmat.2020.103529) abstract

Mechanics of folding of nanorings, FW Li and H Li and M Li and Z Kang, MECHANICS OF MATERIALS, 148, 103493 (2020). (DOI: 10.1016/j.mechmat.2020.103493) abstract

Deformation mechanisms of the subgranular cellular structures in selective laser melted 316L stainless steel, S Kurian and R Mirzaeifar, MECHANICS OF MATERIALS, 148, 103478 (2020). (DOI: 10.1016/j.mechmat.2020.103478) abstract

Vibrational density of states of free and embedded semiconducting GaN nanoparticles, P Desmarchelier and K Termentzidis and A Tanguy, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 35, 094001 (2020). (DOI: 10.1088/1361-6641/ab957c) abstract

Tunable sieving of small gas molecules using horizontal graphene oxide membrane, SE Lee and J Jang and J Kim and JY Woo and S Seo and S Jo and JW Kim and ES Jeon and Y Jung and CS Han, JOURNAL OF MEMBRANE SCIENCE, 610, 118178 (2020). (DOI: 10.1016/j.memsci.2020.118178) abstract

Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys, SZ Xu and E Hwang and WR Jian and YQ Su and IJ Beyerlein, INTERMETALLICS, 124, 106844 (2020). (DOI: 10.1016/j.intermet.2020.106844) abstract

Modeling the effect of the addition of alumina on structural characteristics and tensile deformation response of aluminosilicate glasses, T Benitez and JSR Murillo and D de Ligny and N Travitzky and APN de Oliveira and D Hotza, CERAMICS INTERNATIONAL, 46, 21657-21666 (2020). (DOI: 10.1016/j.ceramint.2020.05.273) abstract

Material removal and wear mechanism in abrasive polishing of SiO2/SiC using molecular dynamics, VT Nguyen and TH Fang, CERAMICS INTERNATIONAL, 46, 21578-21595 (2020). (DOI: 10.1016/j.ceramint.2020.05.263) abstract

Polymer rheology predictions from first principles using the slip-link model, D Becerra and A Cordoba and M Katzarova and M Andreev and DC Venerus and JD Schieber, JOURNAL OF RHEOLOGY, 64, 1035-1043 (2020). (DOI: 10.1122/8.0000040) abstract

Accelerated Molecular Statics Based on Atomic Inertia Effect, F Shuang and P Xiao and YL Bai and FJ Ke, COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 28, 1019-1037 (2020). (DOI: 10.4208/cicp.OA-2019-0157) abstract

Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes, RI Babicheva and M Dahanayaka and B Liu and EA Korznikova and SV Dmitriev and MS Wu and K Zhou, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 259, 114569 (2020). (DOI: 10.1016/j.mseb.2020.114569) abstract

ReaxFF MD simulations of thermolysis mechanism of 2, 6-diamino-3, 5-dinitropyrazine-1-oxidated, J Jun and QL Jiang and YH Chen and WZ Hao and YB Liu and SH Zhang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1185, 112891 (2020). (DOI: 10.1016/j.comptc.2020.112891) abstract

Multi-scale analysis of the interaction in ultra-long carbon nanotubes and bundles, MX Liu and X Ye and YX Bai and RF Zhang and F Wei and XD Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 142, 104032 (2020). (DOI: 10.1016/j.jmps.2020.104032) abstract

Identifying flow defects in amorphous alloys using machine learning outlier detection methods, L Tian and Y Fan and L Li and N Mousseau, SCRIPTA MATERIALIA, 186, 185-189 (2020). (DOI: 10.1016/j.scriptamat.2020.05.038) abstract

A new crystallization pattern of nested tetrahedral lamellar structure for the face-centered cubic metals with low stacking fault energy, YQ Wu and T Zhou and RG Yu and QM Lai and H Wang and JL You, SCRIPTA MATERIALIA, 186, 74-78 (2020). (DOI: 10.1016/j.scriptamat.2020.04.031) abstract

Tuning the Mechanical Properties of Shape Memory Metallic Glass Composites with Brick and Mortar Designs, SY Yuan and XX Song and PS Branicio, SCRIPTA MATERIALIA, 186, 69-73 (2020). (DOI: 10.1016/j.scriptamat.2020.04.032) abstract

Geometric configuration of five-coordinated Al and Si in tectosilicate calcium aluminosilicate glasses and its effect on plastic flow, NT Wiles and S Goyal and SP Baker, JOURNAL OF NON-CRYSTALLINE SOLIDS, 543, 120129 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120129) abstract

Engineered defects to modulate fracture strength of single layer MoS 2: An atomistic study, RASI Subad and TS Akash and P Bose and MM Islam, PHYSICA B-CONDENSED MATTER, 592, 412219 (2020). (DOI: 10.1016/j.physb.2020.412219) abstract

Effect of BN seeds on locating and promoting the initial nucleation of graphene on Cu substrate and its mechanism: A theoretical study, XC Sun and XY Luo and Z Su and FP Yu and YL Li and XF Cheng and X Zhao, APPLIED SURFACE SCIENCE, 523, 146469 (2020). (DOI: 10.1016/j.apsusc.2020.146469) abstract

freud: A software suite for high throughput analysis of particle simulation data, V Ramasubramani and BD Dice and ES Harper and MP Spellings and JA Anderson and SC Glotzer, COMPUTER PHYSICS COMMUNICATIONS, 254, 107275 (2020). (DOI: 10.1016/j.cpc.2020.107275) abstract

Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations, A Krishnamoorthy and A Mishra and N Grabar and N Baradwaj and RK Kalia and A Nakano and P Vashishta, COMPUTER PHYSICS COMMUNICATIONS, 254, 107337 (2020). (DOI: 10.1016/j.cpc.2020.107337) abstract

Mirheo: High-performance mesoscale simulations for microfluidics, D Alexeev and L Amoudruz and S Litvinov and P Koumoutsakos, COMPUTER PHYSICS COMMUNICATIONS, 254, 107298 (2020). (DOI: 10.1016/j.cpc.2020.107298) abstract

Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding, DN de Freitas and BHS Mendonca and MH Kohler and MC Barbosa and MJS Matos and RJC Batista and AB de Oliveira, CHEMICAL PHYSICS, 537, 110849 (2020). (DOI: 10.1016/j.chemphys.2020.110849) abstract

Understanding the effect of the base oil on the physical adsorption process of organic additives using molecular using molecular dynamics, M Konishi and H Washizu, TRIBOLOGY INTERNATIONAL, 149, 105568 (2020). (DOI: 10.1016/j.triboint.2019.01.027) abstract

The preparation, characterization, electro-chemical performance and transporting mechanism of Na1.25Cr0.25Ti1.75(PO4)(3)/C as anode material for SIBs, QY Wang and YX Luo and FP Gu and M Shui and J Shu, SOLID STATE IONICS, 352, 115368 (2020). (DOI: 10.1016/j.ssi.2020.115368) abstract

Inverse Hall-Petch relationship of high-entropy alloy by atomistic simulation, L Zhang and Y Shibuta, MATERIALS LETTERS, 274, 128024 (2020). (DOI: 10.1016/j.matlet.2020.128024) abstract

Molecular dynamics simulations of single -layer and rotated double -layer graphene sheets under a high velocity impact by fullerene, Y Qiu and Y Zhang and AS Ademiloye and ZT Wu, COMPUTATIONAL MATERIALS SCIENCE, 182, 109798 (2020). (DOI: 10.1016/j.commatsci.2020.109798) abstract

Molecular deposition condition dependent structural and charge transport properties of CBP films, ZH Li and YJ Cheng and YM Yao and SY Xiong and XH Zhang, COMPUTATIONAL MATERIALS SCIENCE, 182, 109785 (2020). (DOI: 10.1016/j.commatsci.2020.109785) abstract

An inspired nanoscale system to evaluate interfacial behavior of layered structures, PJ Chen and Y Li and J Peng and F Gao and ZJ Li, COMPUTATIONAL MATERIALS SCIENCE, 182, 109793 (2020). (DOI: 10.1016/j.commatsci.2020.109793) abstract

A comprehensive study on the mechanical properties and failure mechanisms of graphyne nanotubes (GNTs) in different phases, B Azizi and S Rezaee and MJ Hadianfard and KH Dehnou, COMPUTATIONAL MATERIALS SCIENCE, 182, 109794 (2020). (DOI: 10.1016/j.commatsci.2020.109794) abstract

Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption, DP Faasen and A Jarray and HJW Zandvliet and ES Kooij and W Kwiecinski, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 575, 326-336 (2020). (DOI: 10.1016/j.jcis.2020.04.070) abstract

Vacancy effect of antimony on shear deformation mechanisms of CoSb3 thermoelectric material, XL Zhang and GD Li and B Duan and G Chen and XQ Yang and PC Zhai, COMPUTATIONAL MATERIALS SCIENCE, 182, 109761 (2020). (DOI: 10.1016/j.commatsci.2020.109761) abstract

Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion, AA Schratt and V Mohles, COMPUTATIONAL MATERIALS SCIENCE, 182, 109774 (2020). (DOI: 10.1016/j.commatsci.2020.109774) abstract

Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn, S Raman and JJ Hoyt and P Saidi and M Asta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109773 (2020). (DOI: 10.1016/j.commatsci.2020.109773) abstract

Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties, EF Oliveira and LD Machado and RH Baughman and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109781 (2020). (DOI: 10.1016/j.commatsci.2020.109781) abstract

An interatomic potential for accurately describing the atomic-scale deformation behaviors of Ti2AlC crystal, P Liu and JP Xie and AQ Wang and DQ Ma and ZP Mao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109757 (2020). (DOI: 10.1016/j.commatsci.2020.109757) abstract

Application of Monte Carlo techniques to grain boundary structure optimization in silicon and silicon-carbide, M Guziewski and AD Banadaki and S Patala and SP Coleman, COMPUTATIONAL MATERIALS SCIENCE, 182, 109771 (2020). (DOI: 10.1016/j.commatsci.2020.109771) abstract

Nucleation dynamics in Al solidification with Al-Ti refiners by molecular dynamics simulation, T Fujinaga and Y Watanabe and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 182, 109763 (2020). (DOI: 10.1016/j.commatsci.2020.109763) abstract

Study of liquid-liquid two-phase flow in hydrophilic nanochannels by molecular simulations and theoretical modeling, SY Zhan and YL Su and ZH Jin and MS Zhang and WD Wang and YM Hao and L Li, CHEMICAL ENGINEERING JOURNAL, 395, 125053 (2020). (DOI: 10.1016/j.cej.2020.125053) abstract

Asymmetric elastoplasticity of stacked graphene assembly actualizes programmable untethered soft robotics, S Wang and Y Gao and AR Wei and P Xiao and Y Liang and W Lu and CY Chen and C Zhang and GL Yang and HM Yao and T Chen, NATURE COMMUNICATIONS, 11, 4359 (2020). (DOI: 10.1038/s41467-020-18214-0) abstract

Species Separation and Hydrogen Streaming upon Shock Release from Polystyrene under Inertial Confinement Fusion Conditions, S Zhang and SX Hu, PHYSICAL REVIEW LETTERS, 125, 105001 (2020). (DOI: 10.1103/PhysRevLett.125.105001) abstract

Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces, ZX Lu and AM Chaka and PV Sushko, PHYSICAL REVIEW B, 102, 075449 (2020). (DOI: 10.1103/PhysRevB.102.075449) abstract

Molecular dynamics simulations for evaluation of surfactant compatibility and mechanical characteristics of carbon nanotubes incorporated cementitious composite, BS Sindu and S Sasmal, CONSTRUCTION AND BUILDING MATERIALS, 253, 119190 (2020). (DOI: 10.1016/j.conbuildmat.2020.119190) abstract

Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations, C Kalcher and O Adjaoud and K Albe, FRONTIERS IN MATERIALS, 7, 223 (2020). (DOI: 10.3389/fmats.2020.00223) abstract

Aspect ratio-dependent nanoindentation behavior of Cu64Zr36 metallic glass nanopillars investigated by molecular dynamics simulations, WP Wu and D Sopu and X Yuan and J Eckert, JOURNAL OF APPLIED PHYSICS, 128, 084303 (2020). (DOI: 10.1063/5.0014263) abstract

Novel ferroelectric phase in bulk BaO obtained by application of anisotropic strain, VB Nascimento and BV da Costa and JP Rino, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 744 (2020). (DOI: 10.1007/s00339-020-03930-7) abstract

Augmenting machine learning of energy landscapes with local structural information, SJ Honrao and SR Xie and RG Hennig, JOURNAL OF APPLIED PHYSICS, 128, 085101 (2020). (DOI: 10.1063/5.0012407) abstract

Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model, KA O'Hearn and MW Swift and JL Liu and I Magoulas and P Piecuch and ACT van Duin and HM Aktulga and Y Qi, JOURNAL OF CHEMICAL PHYSICS, 153, 084107 (2020). (DOI: 10.1063/5.0014406) abstract

Displacement of carbon atoms in few-layer graphene, J Wang and D Chen and TY Chen and L Shao, JOURNAL OF APPLIED PHYSICS, 128, 085902 (2020). (DOI: 10.1063/5.0013310) abstract

Effect of defect guided out-of-plane deformations on the mechanical properties of graphene, TC Sagar and V Chinthapenta and MF Horstemeyer, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 29, 83-99 (2020). (DOI: 10.1080/1536383X.2020.1813720) abstract

Complications of using thin film geometries for nanocrystalline thermal stability investigations, XY Zhou and T Kaub and F Vogel and GB Thompson, JOURNAL OF MATERIALS RESEARCH, 35, 2087-2097 (2020). (DOI: 10.1557/jmr.2020.174) abstract

Different structural transitions of rapidly supercooled tantalum melt under pressure, YF Mo and ZA Tian and L Lang and LL Zhou and YC Liang and HT Zhang and RS Liu and P Peng and DD Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 18078-18090 (2020). (DOI: 10.1039/d0cp01432j) abstract

Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems, ZH Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17987-17998 (2020). (DOI: 10.1039/d0cp02855j) abstract

Molecular dynamics simulations for glass transition temperature predictions of polyhydroxyalkanoate biopolymers, KK Bejagam and CN Iverson and BL Marrone and G Pilania, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17880-17889 (2020). (DOI: 10.1039/d0cp03163a) abstract

Molecular simulation study on the flexibility in the interpenetrated metal-organic framework LMOF-201 using reactive force field, A Agrawal and M Agrawal and D Suh and YS Ma and R Matsuda and A Endo and WL Hsu and H Daiguji, JOURNAL OF MATERIALS CHEMISTRY A, 8, 16385-16391 (2020). (DOI: 10.1039/c9ta12065c) abstract

Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics, V Alizadeh and F Malberg and AAH Padua and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 7433-7443 (2020). (DOI: 10.1021/acs.jpcb.0c04844) abstract

Effect of Flexibility on Thermal Transport in Breathing Porous Crystals, KB Sezginel and S Lee and H Babaei and CE Wilmer, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18604-18608 (2020). (DOI: 10.1021/acs.jpcc.0c04353) abstract

Calcite (104) Surface-Electrolyte Structure: A 3D Comparison of Surface X-ray Diffraction and Simulations, SJT Brugman and P Raiteri and P Accordini and F Megens and JD Gale and E Vlieg, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18564-18575 (2020). (DOI: 10.1021/acs.jpcc.0c04094) abstract

Supercritical CO2 Effects on Calcite Wettability: A Molecular Perspective, TTB Le and A Striolo and DR Cole, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18532-18543 (2020). (DOI: 10.1021/acs.jpcc.0c03210) abstract

Competitive Supramolecular Associations Mediate the Viscoelasticity of Binary Hydrogels, E Vereroudakis and M Bantawa and RPM Lafleur and D Parisi and NM Matsumoto and JW Peeters and E Del Gado and EW Meijer and D Vlassopoulos, ACS CENTRAL SCIENCE, 6, 1401-1411 (2020). (DOI: 10.1021/acscentsci.0c00279) abstract

Dynamical states in two-dimensional charged dust particle clusters in plasma medium, S Maity and P Deshwal and M Yadav and A Das, PHYSICAL REVIEW E, 102, 023213 (2020). (DOI: 10.1103/PhysRevE.102.023213) abstract

pH, Nanosheet Concentration, and Antioxidant Affect the Oxidation of Ti(3)C(2)T(x)and Ti(2)CT(x)MXene Dispersions, XF Zhao and A Vashisth and JW Blivin and ZY Tan and DE Holta and V Kotasthane and SA Shah and T Habib and SH Liu and JL Lutkenhaus and M Radovic and MJ Green, ADVANCED MATERIALS INTERFACES, 7, 2000845 (2020). (DOI: 10.1002/admi.202000845) abstract

Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation, MH Rahman and S Mitra and M Motalab and P Bose, RSC ADVANCES, 10, 31318-31332 (2020). (DOI: 10.1039/d0ra06085b) abstract

Influence of Gravity on the Sliding Angle of Water Drops on Nanopillared Superhydrophobic Surfaces, H Li and TY Yan and KA Fichthorn, LANGMUIR, 36, 9916-9925 (2020). (DOI: 10.1021/acs.langmuir.0c01597) abstract

Surface Morphologies of Planar Ring Polyelectrolyte Brushes Induced by Trivalent Salts, QH Hao and J Cheng and LX Liu and HG Tan and T Wei and LY Liu and B Miao, MACROMOLECULES, 53, 7187-7197 (2020). (DOI: 10.1021/acs.macromol.0c00507) abstract

Concentration Dependence of the Size and Symmetry of a Bottlebrush Polymer in a Good Solvent, DF Sunday and A Chremos and TB Martin and AB Chang and AB Burns and RH Grubbs, MACROMOLECULES, 53, 7132-7140 (2020). (DOI: 10.1021/acs.macromol.0c01181) abstract

Computational Study of Cross-Link and Entanglement Contributions to the Elastic Properties of Model PDMS Networks, IA Gula and HA Karimi- Varzaneh and C Svaneborg, MACROMOLECULES, 53, 6907-6927 (2020). (DOI: 10.1021/acs.macromol.0c00682) abstract

Polymerization of Low-Entangled Ultrahigh Molecular Weight Polyethylene: Analytical Model and Computer Simulations, A Petrov and VY Rudyak and P Kos and A Chertovich, MACROMOLECULES, 53, 6796-6808 (2020). (DOI: 10.1021/acs.macromol.0c01077) abstract

Ion Transport in Electrically Imperfect Nanopores, Y Noh and NR Aluru, ACS NANO, 14, 10518-10526 (2020). (DOI: 10.1021/acsnano.0c04453) abstract

Fluorocarbon versus hydrocarbon organosilicon surfactants for wettability alteration: A molecular dynamics approach, I Moncayo- Riascos and BA Hoyos, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 88, 224-232 (2020). (DOI: 10.1016/j.jiec.2020.04.017) abstract

Multiscale simulation of plasma flows using active learning, A Diaw and K Barros and J Haack and C Junghans and B Keenan and YW Li and D Livescu and N Lubbers and M McKerns and RS Pavel and D Rosenberger and I Sagert and TC Germann, PHYSICAL REVIEW E, 102, 023310 (2020). (DOI: 10.1103/PhysRevE.102.023310) abstract

Universal size ratios of Gaussian polymers with complex architecture: radius of gyration vs hydrodynamic radius, K Haydukivska and V Blavatska and J Paturej, SCIENTIFIC REPORTS, 10, 14127 (2020). (DOI: 10.1038/s41598-020-70649-z) abstract

Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations, M Galib and MM Hosen and JK Saha and MM Islam and SH Firoz and MA Rahman, JOURNAL OF MOLECULAR MODELING, 26, 251 (2020). (DOI: 10.1007/s00894-020-04483-5) abstract

Phase diagram of grain boundary facet and line junctions in silicon, M Alam and L Lymperakis and J Neugebauer, PHYSICAL REVIEW MATERIALS, 4, 083604 (2020). (DOI: 10.1103/PhysRevMaterials.4.083604) abstract

Fundamental Understanding of the Formation Mechanism for Graphene Quantum Dots Fabricated by Pulsed Laser Fragmentation in Liquid: Experimental and Theoretical Insight, S Kang and KH Jung and S Mhin and Y Son and K Lee and WR Kim and H Choi and JH Ryu and H Han and KM Kim, SMALL, 16, 2003538 (2020). (DOI: 10.1002/smll.202003538) abstract

Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water, ZA Piskulich and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 153, 074110 (2020). (DOI: 10.1063/5.0020015) abstract

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Phase behavior of the quantum Lennard-Jones solid, H Wiebe and TL Underwood and GJ Ackland, JOURNAL OF CHEMICAL PHYSICS, 153, 074502 (2020). (DOI: 10.1063/5.0017973) abstract

Interface between graphene and liquid Cu from molecular dynamics simulations, JS Cingolani and M Deimel and S Kocher and C Scheurer and K Reuter and M Andersen, JOURNAL OF CHEMICAL PHYSICS, 153, 074702 (2020). (DOI: 10.1063/5.0020126) abstract

Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics, H Nakata and DG Fedorov, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 120, e26414 (2020). (DOI: 10.1002/qua.26414) abstract

Reactive molecular dynamics simulation on the structure characteristics and tensile properties of calcium silicate hydrate at various temperatures and strain rates, JK Zhou and YZ Liang, MOLECULAR SIMULATION, 46, 1181-1190 (2020). (DOI: 10.1080/08927022.2020.1807543) abstract

Large-area periodic arrays of gold nanostars derived from HEPES-, DMF-, and ascorbic-acid-driven syntheses, TB Demille and RA Hughes and N Dominique and JE Olson and S Rouvimov and JP Camden and S Neretina, NANOSCALE, 12, 16489-16500 (2020). (DOI: 10.1039/d0nr04141f) abstract

Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence, CX Zhai and TJ Li and HY Shi and JJ Yeo, JOURNAL OF MATERIALS CHEMISTRY B, 8, 6562-6587 (2020). (DOI: 10.1039/d0tb00896f) abstract

Thermal conductivity of graphene under biaxial strain: an analysis of spectral phonon properties, KVS Dheeraj and SK Kannam and SP Sathian, NANOTECHNOLOGY, 31, 345703 (2020). (DOI: 10.1088/1361-6528/ab9042) abstract

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Silicate Bond Characteristics in Calcium-Silicate-Hydrates Determined by High Pressure Raman Spectroscopy, DW Gardner and JQ Li and A Morshedifard and S Masoumi and MJA Qomi and PJM Monteiro and R Maboudian and C Carraro, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 18335-18345 (2020). (DOI: 10.1021/acs.jpcc.0c04563) abstract

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Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC, XY Zhang and XF Chen and H Wang and X Guo and JM Xue, JOURNAL OF INORGANIC MATERIALS, 35, 889-894 (2020). (DOI: 10.15541/jim20190472) abstract

Martensite transformation induced superplasticity and strengthening in single crystalline CoNiCrFeMn high entropy alloy nanowires: A molecular dynamics study, JW Xiao and C Deng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 793, 139853 (2020). (DOI: 10.1016/j.msea.2020.139853) abstract

Woven Polymer Networks via the Topological Transformation of a 2Catenane, GF Li and L Wang and L Wu and ZW Guo and J Zhao and YH Liu and RX Bai and XZ Yan, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 14343-14349 (2020). (DOI: 10.1021/jacs.0c06416) abstract

Freestanding and Supported MoS2 Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations, S Ghaderzadeh and V Ladygin and M Ghorbani-Asl and G Hlawacek and M Schleberger and AV Krasheninnikov, ACS APPLIED MATERIALS & INTERFACES, 12, 37454-37463 (2020). (DOI: 10.1021/acsami.0c09255) abstract

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Universal Low-Frequency Vibrational Modes in Silica Glasses, S Bonfanti and R Guerra and C Mondal and I Procaccia and S Zapperi, PHYSICAL REVIEW LETTERS, 125, 085501 (2020). (DOI: 10.1103/PhysRevLett.125.085501) abstract

Dielectric response with short-ranged electrostatics, SJ Cox, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 19746-19752 (2020). (DOI: 10.1073/pnas.2005847117) abstract

Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields, SH Rizi and A Lohrasebi, JOURNAL OF MOLECULAR MODELING, 26, 236 (2020). (DOI: 10.1007/s00894-020-04492-4) abstract

Remarkable Reduction of Interfacial Thermal Resistance in Nanophononic Heterostructures, K Ren and XJ Liu and S Chen and Y Cheng and WC Tang and G Zhang, ADVANCED FUNCTIONAL MATERIALS, 30, 2004003 (2020). (DOI: 10.1002/adfm.202004003) abstract

The Interplay between Phase Separation and Gene-Enhancer Communication: A Theoretical Study, AM Chiariello and F Corberi and M Salerno, BIOPHYSICAL JOURNAL, 119, 873-883 (2020). (DOI: 10.1016/j.bpj.2020.07.007) abstract

Design of Thermal Metamaterials with Excellent Thermal Control Functions by Using Functional Nanoporous Graphene, PZ Jia and D Wu and QQ Zhang and WX Zhou and ZQ Fan and YX Feng and LM Tang and KQ Chen, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, 14, 2000333 (2020). (DOI: 10.1002/pssr.202000333) abstract

Boosting Li-Ion Transport in Transition-Metal-Doped Li2SnO3, YA Zulueta and MT Nguyen and JA Dawson, INORGANIC CHEMISTRY, 59, 11841-11846 (2020). (DOI: 10.1021/acs.inorgchem.0c01923) abstract

Dynamics of bond breaking and formation in polyethylene near shock front, H Liu and H Zhou and W Kang and P Zhang and HL Duan and WY Zhang and XT He, PHYSICAL REVIEW E, 102, 023207 (2020). (DOI: 10.1103/PhysRevE.102.023207) abstract

Flow heterogeneities in supercooled liquids and glasses under shear, M Golkia and GP Shrivastav and P Chaudhuri and J Horbach, PHYSICAL REVIEW E, 102, 023002 (2020). (DOI: 10.1103/PhysRevE.102.023002) abstract

Material identification for improving the strength of silica/SBR interface using MD simulations, E Joseph and N Swaminathan and K Kannan, JOURNAL OF MOLECULAR MODELING, 26, 234 (2020). (DOI: 10.1007/s00894-020-04489-z) abstract

A natural impact-resistant bicontinuous composite nanoparticle coating, W Huang and M Shishehbor and N Guarin-Zapata and ND Kirchhofer and J Li and L Cruz and TF Wang and S Bhowmick and D Stauffer and P Manimunda and KN Bozhilov and R Caldwell and P Zavattieri and D Kisailus, NATURE MATERIALS, 19, 1236-+ (2020). (DOI: 10.1038/s41563-020-0768-7) abstract

Component effect on microstructure of rapidly cooled FeCuNi alloys, JJ Li and Z Tian and Q Xie and SX Xiong, CHEMICAL PHYSICS LETTERS, 753, 137630 (2020). abstract

Coupled thermodynamically consistent thermo-mechanical model of silica glass subjected to hypervelocity impact, Y Jiao and J Fish, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 368, 113153 (2020). (DOI: 10.1016/j.cma.2020.113153) abstract

Molecular dynamics study on the coalescence and break-up behaviors of ionic droplets under DC electric field, FH Song and H Niu and J Fan and QC Chen and G Wang and L Liu, JOURNAL OF MOLECULAR LIQUIDS, 312, 113195 (2020). (DOI: 10.1016/j.molliq.2020.113195) abstract

Molecular dynamic simulation of Argon boiling flow inside smooth and rough microchannels by considering the effects of cubic barriers, S Rostami and M Zarringhalam and A Alizadeh and D Toghraie and AS Goldanlou, JOURNAL OF MOLECULAR LIQUIDS, 312, 113130 (2020). (DOI: 10.1016/j.molliq.2020.113130) abstract

Separation of binary organic mixture in T-shaped carbon nanotube separator: Insights from molecular dynamics simulation, XH Nie and L Zhao and S Deng and X Chen and Y Zhang and ZY Du, JOURNAL OF MOLECULAR LIQUIDS, 312, 113371 (2020). (DOI: 10.1016/j.molliq.2020.113371) abstract

Effects of additives on oil displacement in nanocapillaries: A mesoscale simulation study, GCQ da Silva and R Giro and BAC Horta and RF Neumann and M Engel and MB Steiner, JOURNAL OF MOLECULAR LIQUIDS, 312, 112953 (2020). (DOI: 10.1016/j.molliq.2020.112953) abstract

The origin of passivity in aluminum-manganese solid solutions, J Chen and JW Xiao and J Poplawsky and FM Michel and C Deng and WJ Cai, CORROSION SCIENCE, 173, 108749 (2020). (DOI: 10.1016/j.corsci.2020.108749) abstract

The formation and accumulation of radiation-induced defects and the role of lamellar interfaces in radiation damage of titanium aluminum alloy irradiated with Kr-ions at room temperature, HL Zhu and MJ Qin and R Aughterson and T Wei and G Lumpkin and Y Ma and HJ Li, ACTA MATERIALIA, 195, 654-667 (2020). (DOI: 10.1016/j.actamat.2020.06.009) abstract

Revealing the ultra-low-temperature relaxation peak in a model metallic glass, B Wang and LJ Wang and BS Shang and XQ Gao and Y Yang and HY Bai and MX Pan and WH Wang and PF Guan, ACTA MATERIALIA, 195, 611-620 (2020). (DOI: 10.1016/j.actamat.2020.05.067) abstract

Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size, F Shuang and KE Aifantis, ACTA MATERIALIA, 195, 358-370 (2020). (DOI: 10.1016/j.actamat.2020.05.014) abstract

Formation of two glass phases in binary Cu-Ag liquid, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, ACTA MATERIALIA, 195, 274-281 (2020). (DOI: 10.1016/j.actamat.2020.05.060) abstract

Strong and plastic metallic composites with nanolayered architectures, ZH Cao and W Sun and YJ Ma and Q Li and Z Fan and YP Cai and ZJ Zhang and H Wang and X Zhang and XK Meng, ACTA MATERIALIA, 195, 240-251 (2020). (DOI: 10.1016/j.actamat.2020.04.061) abstract

Twisting of pre-twinned alpha-Fe nanowires: from mild to wild avalanche dynamics, Y Yang and SZ Li and XD Ding and J Sun and J Weiss and EKH Salje, ACTA MATERIALIA, 195, 50-58 (2020). (DOI: 10.1016/j.actamat.2020.04.023) abstract

Defect evolution mechanism in U 3 Si 2 from molecular dynamics simulations, SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 537, 152238 (2020). (DOI: 10.1016/j.jnucmat.2020.152238) abstract

Phonons and thermophysical properties of U 1_ y Pu y O 2 mixed oxide (MOX) fuels, IC Njifon and E Torres, JOURNAL OF NUCLEAR MATERIALS, 537, 152158 (2020). (DOI: 10.1016/j.jnucmat.2020.152158) abstract

Effects of applied strain on defect production and clustering in FCC Ni, Q Guo and K Lai and YJ Tang and HH Wen and B Wang, JOURNAL OF NUCLEAR MATERIALS, 537, 152191 (2020). (DOI: 10.1016/j.jnucmat.2020.152191) abstract

High toughness carbon-nanotube-reinforced ceramics via ion-beam engineering of interfaces, CE Athanasiou and HL Zhang and C Ramirez and JQ Xi and T Baba and X Wang and W Zhang and NP Padture and I Szlufarska and BW Sheldon, CARBON, 163, 169-177 (2020). (DOI: 10.1016/j.carbon.2020.02.075) abstract

Rational design of graphene slit as nano check valve, SH Chen and S Wang and B Liu and QJ Li and D He and YL Liu and L Wang and MS Wang, CARBON, 163, 113-119 (2020). (DOI: 10.1016/j.carbon.2020.03.014) abstract

Characterizing fracture stress of defective graphene samples using shallow and deep artificial neural networks, MAN Dewapriya and RKND Rajapakse and WPS Dias, CARBON, 163, 425-440 (2020). (DOI: 10.1016/j.carbon.2020.03.038) abstract

Uncertainty quantification in molecular simulations with dropout neural network potentials, MJ Wen and EB Tadmor, NPJ COMPUTATIONAL MATERIALS, 6, 124 (2020). (DOI: 10.1038/s41524-020-00390-8) abstract

Structure-dependent strength and toughness in dodecahedral silica nanocage, TY Hao and J Xu and ZM Hossain, JOURNAL OF APPLIED PHYSICS, 128, 064303 (2020). (DOI: 10.1063/5.0009985) abstract

Heuristics for chemical species identification in dense systems, BM Rice and WD Mattson and JP Larentzos and EFC Byrd, JOURNAL OF CHEMICAL PHYSICS, 153, 064102 (2020). (DOI: 10.1063/5.0015664) abstract

The OpenKIM processing pipeline: A cloud-based automatic material property computation engine, DS Karls and M Bierbaum and AA Alemi and RS Elliott and JP Sethna and EB Tadmor, JOURNAL OF CHEMICAL PHYSICS, 153, 064104 (2020). (DOI: 10.1063/5.0014267) abstract

Melts of nonconcatenated rings in spherical confinement, SM Pachong and I Chubak and K Kremer and J Smrek, JOURNAL OF CHEMICAL PHYSICS, 153, 064903 (2020). (DOI: 10.1063/5.0013929) abstract

Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes, ML Pereira and LA Ribeiro and WHS Brandao and AL Aguiar and DS Galvao and JM de Sousa, CHEMPHYSCHEM, 21, 1918-1924 (2020). (DOI: 10.1002/cphc.202000403) abstract

Ionic self-diffusion and the glass transition anomaly in aluminosilicates, A Atila and S Ouaskit and A Hasnaoui, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 17205-17212 (2020). (DOI: 10.1039/d0cp02910f) abstract

Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell, BA Steele and N Goldman and IFW Kuo and MP Kroonblawd, CHEMICAL SCIENCE, 11, 7760-7771 (2020). (DOI: 10.1039/d0sc00755b) abstract

Sound attenuation in finite-temperature stable glasses, LJ Wang and G Szamel and E Flenner, SOFT MATTER, 16, 7165-7171 (2020). (DOI: 10.1039/d0sm00633e) abstract

Observation of soft glassy behavior in a magnetic colloid exposed to an external magnetic field, S Vinod and PJ Camp and J Philip, SOFT MATTER, 16, 7126-7136 (2020). (DOI: 10.1039/d0sm00830c) abstract

Stability of amphiphilic Janus dimers in shear flow: a molecular dynamics study, S Safaei and SC Hendy and GR Willmott, SOFT MATTER, 16, 7116-7125 (2020). (DOI: 10.1039/d0sm00871k) abstract

Nanoconfined Water Dynamics in Multilayer Graphene Nanopores, JC Pan and SB Xiao and ZL Zhang and N Wei and JY He and JH Zhao, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17819-17828 (2020). (DOI: 10.1021/acs.jpcc.0c04897) abstract

Hydrogen Bond Exchange and Ca2+ Binding of Aqueous N-Methylacetamide Revealed by 2DIR Spectroscopy, OM Cracchiolo and DK Geremia and SA Corcelli and AL Serrano, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6947-6954 (2020). (DOI: 10.1021/acs.jpcb.0c02444) abstract

Dependence of Tribological Performance and Tribopolymerization on the Surface Binding Strength of Selected Cycloalkane-Carboxylic Acid Additives, Q Ma and AM Khan and QJ Wang and Yip-Wah-Chung, TRIBOLOGY LETTERS, 68, 86 (2020). (DOI: 10.1007/s11249-020-01329-2) abstract

Enhancement of oxygen reduction reaction activity by grain boundaries in platinum nanostructures, EB Zhu and W Xue and SY Wang and XC Yan and JX Zhou and Y Liu and J Cai and ES Liu and QY Jia and XF Duan and YJ Li and H Heinz and Y Huang, NANO RESEARCH, 13, 3310-3314 (2020). (DOI: 10.1007/s12274-020-3007-2) abstract

Disorder-induced electron and hole trapping in amorphous TiO2, D Mora- Fonz and M Kaviani and AL Shluger, PHYSICAL REVIEW B, 102, 054205 (2020). (DOI: 10.1103/PhysRevB.102.054205) abstract

Mesoscale structure-based investigation of polyurea dynamic modulus and shock-wave dissipation, KL Yao and ZL Liu and T Li and BH Guo and Z Zhuang, POLYMER, 202, 122741 (2020). (DOI: 10.1016/j.polymer.2020.122741) abstract

Investigating nature of stresses in extension and compression of glassy polymers via stress relaxation, JN Liu and YX Zheng and Z Zhao and M Yuan and M Tsige and SQ Wang, POLYMER, 202, 122517 (2020). (DOI: 10.1016/j.polymer.2020.122517) abstract

Tubulin islands containing slowly hydrolyzable GTP analogs regulate the mechanism and kinetics of microtubule depolymerization, JA Bollinger and ZI Imam and MJ Stevens and GD Bachand, SCIENTIFIC REPORTS, 10, 13661 (2020). (DOI: 10.1038/s41598-020-70602-0) abstract

Creation of Single-Photon Emitters in WSe2 Monolayers Using Nanometer- Sized Gold Tips, LT Peng and H Chan and P Choo and TW Odom and SKRS Sankaranarayanan and XD Ma, NANO LETTERS, 20, 5866-5872 (2020). (DOI: 10.1021/acs.nanolett.0c01789) abstract

Voltage-Induced Rearrangements in Atomic-Size Contacts, M Ring and D Weber and P Haiber and F Pauly and P Nielaba and E Scheer, NANO LETTERS, 20, 5773-5778 (2020). (DOI: 10.1021/acs.nanolett.0c01597) abstract

How Universal Is the Wetting Aging in 2D Materials, X Chen and ZB Yang and SZ Feng and TW Golbek and WH Xu and HJ Butt and T Weidner and ZP Xu and JH Hao and ZK Wang, NANO LETTERS, 20, 5670-5677 (2020). (DOI: 10.1021/acs.nanolett.0c00855) abstract

Efficient optimization method for finding minimum energy paths of magnetic transitions, AV Ivanov and D Dagbartsson and J Tranchida and VM Uzdin and H Jonsson, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 345901 (2020). (DOI: 10.1088/1361-648X/ab8b9c) abstract

Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates, H Babaei and ME DeCoster and M Jeong and ZM Hassan and T Islamoglu and H Baumgart and AJH McGaughey and E Redel and OK Farha and PE Hopkins and JA Malen and CE Wilmer, NATURE COMMUNICATIONS, 11, 4010 (2020). (DOI: 10.1038/s41467-020-17822-0) abstract

Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions, B Hartl and S Sharma and O Brugner and SFL Mertens and M Walter and G Kahl, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 5227-5243 (2020). (DOI: 10.1021/acs.jctc.9b01251) abstract

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch, GQ Zhou and B Nebgen and N Lubbers and W Malone and AMN Niklasson and S Tretiak, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 4951-4962 (2020). (DOI: 10.1021/acs.jctc.0c00243) abstract

Mean-Field Model of the Collapse Transition of Brushes inside Cylindrical Nanopores, CW Li and H Merlitz and JU Sommer, MACROMOLECULES, 53, 6711-6719 (2020). (DOI: 10.1021/acs.macromol.0c00618) abstract

Modes of Interaction in Binary Blends of Hydrophobic Polyethers and Imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquids, CL Bentley and M Chwatko and BK Wheatle and AA Burkey and A Helenic and O Morales- Collazo and V Ganesan and NA Lynd and JF Brennecke, MACROMOLECULES, 53, 6519-6528 (2020). (DOI: 10.1021/acs.macromol.0c01155) abstract

Flow-Induced Phase Separation and Crystallization in Entangled Polyethylene Solutions under Elongational Flow, MHN Sefiddashti and BJ Edwards and B Khomami, MACROMOLECULES, 53, 6432-6451 (2020). (DOI: 10.1021/acs.macromol.0c00508) abstract

Structure and Mechanics of Bundled Semiflexible Polymer Networks, EP DeBenedictis and Y Zhang and S Keten, MACROMOLECULES, 53, 6123-6134 (2020). (DOI: 10.1021/acs.macromol.0c00191) abstract

Out-of-plane permittivity of confined water, H Jalali and H Ghorbanfekr and I Hamid and M Neek-Amal and R Rashidi and FM Peeters, PHYSICAL REVIEW E, 102, 022803 (2020). (DOI: 10.1103/PhysRevE.102.022803) abstract

Tuning the Electrically Conductive Network of Grafted Nanoparticles in Polymer Nanocomposites by the Shear Field, YL Luo and XH Duan and B Li and XL Chen and YY Gao and LQ Zhang, CHINESE JOURNAL OF POLYMER SCIENCE, 38, 1426-1434 (2020). (DOI: 10.1007/s10118-020-2467-x) abstract

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Confinement and hydrophilicity effects on geologically relevant fluids in silica nanopores, JM de Almeida and CR Miranda, PHYSICAL REVIEW FLUIDS, 5, 083801 (2020). (DOI: 10.1103/PhysRevFluids.5.083801) abstract

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Development of empirical relationships for surface accommodation coefficients through investigation of nano-poiseuille flows using molecular dynamics method, KK Kammara and R Kumar, MICROFLUIDICS AND NANOFLUIDICS, 24, 70 (2020). (DOI: 10.1007/s10404-020-02375-x) abstract

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Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media, N Lubbers and A Agarwal and Y Chen and S Son and M Mehana and QJ Kang and S Karra and C Junghans and TC Germann and HS Viswanathan, SCIENTIFIC REPORTS, 10, 13312 (2020). (DOI: 10.1038/s41598-020-69661-0) abstract

Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells, GC Zhang and XK Chen and JY Xiao and PCY Chow and MR Ren and G Kupgan and XC Jiao and CCS Chan and XY Du and RX Xia and ZM Chen and J Yuan and YQ Zhang and SF Zhang and YD Liu and YP Zou and H Yan and KS Wong and V Coropceanu and N Li and CJ Brabec and JL Bredas and HL Yip and Y Cao, NATURE COMMUNICATIONS, 11, 3943 (2020). (DOI: 10.1038/s41467-020-17867-1) abstract

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Neural network potential from bispectrum components: A case study on crystalline silicon, H Yanxon and D Zagaceta and BC Wood and Q Zhu, JOURNAL OF CHEMICAL PHYSICS, 153, 054118 (2020). (DOI: 10.1063/5.0014677) abstract

A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations, DR Roe and BR Brooks, JOURNAL OF CHEMICAL PHYSICS, 153, 054123 (2020). (DOI: 10.1063/5.0013849) abstract

Parallel algorithms for hyperdynamics and local hyperdynamics, SJ Plimpton and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 153, 054116 (2020). (DOI: 10.1063/5.0014448) abstract

Design of nearly perfect hyperuniform polymeric materials, A Chremos, JOURNAL OF CHEMICAL PHYSICS, 153, 054902 (2020). (DOI: 10.1063/5.0017861) abstract

Global optimization of copper clusters at the ZnO(10(1)over-bar0) surface using a DFT-based neural network potential and genetic algorithms, ML Paleico and J Behler, JOURNAL OF CHEMICAL PHYSICS, 153, 054704 (2020). (DOI: 10.1063/5.0014876) abstract

Unusual internal friction and its size dependence in nanoscale metallic glasses, GJ Yang and RS Wang and MX Wang and LF Liu and LT Kong and JF Li, JOURNAL OF APPLIED PHYSICS, 128, 055103 (2020). (DOI: 10.1063/5.0013705) abstract

Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions, RK Lindsey and N Goldman and LE Fried and S Bastea, JOURNAL OF CHEMICAL PHYSICS, 153, 054103 (2020). (DOI: 10.1063/5.0012840) abstract

Electronic density of states engineering of a 3D 14 nm Si/Ge alloy metalattice, ZH Huang and RX Wang, JOURNAL OF APPLIED PHYSICS, 128, 054302 (2020). (DOI: 10.1063/5.0011079) abstract

The proteasome controls ESCRT-III-mediated cell division in an archaeon, GT Risa and F Hurtig and S Bray and AE Hafner and L Harker- Kirschneck and P Faull and C Davis and D Papatziamou and DR Mutavchiev and C Fan and L Meneguello and AA Pulschen and G Dey and S Culley and M Kilkenny and DP Souza and L Pellegrini and RAM de Bruin and R Henriques and AP Snijders and A Saric and AC Lindas and NP Robinson and B Baum, SCIENCE, 369, 642-+ (2020). (DOI: 10.1126/science.aaz2532) abstract

Origin and evolution of ultraflat bands in twisted bilayer transition metal dichalcogenides: Realization of triangular quantum dots, MH Naik and S Kundu and I Maity and M Jain, PHYSICAL REVIEW B, 102, 075413 (2020). (DOI: 10.1103/PhysRevB.102.075413) abstract

Water desalination of a new three-dimensional covalent organic framework: a molecular dynamics simulation study, YF Zhang and TM Fang and QG Hou and Z Li and YG Yan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16978-16984 (2020). (DOI: 10.1039/d0cp01792b) abstract

Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX, M Pakhnova and I Kruglov and A Yanilkin and AR Oganov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16822-16830 (2020). (DOI: 10.1039/d0cp03042b) abstract

Revisiting stress-strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations, JX Shen and XS Lin and J Liu and X Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16760-16771 (2020). (DOI: 10.1039/d0cp02225j) abstract

Molecular docking and molecular dynamics simulation studies on the adsorption/desorption behavior of bone morphogenetic protein-7 on the beta-tricalcium phosphate surface, XY Zhao and ZY Xue and KF Wang and X Wang and DG Xu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 16747-16759 (2020). (DOI: 10.1039/d0cp01950j) abstract

Intersectional nanotwinned diamond-the hardest polycrystalline diamond by design, JW Xiao and B Wen and B Xu and XY Zhang and YB Wang and YJ Tian, NPJ COMPUTATIONAL MATERIALS, 6, 119 (2020). (DOI: 10.1038/s41524-020-00387-3) abstract

Electric field effects on hydrogen/methane oxidation: A reactive force field based molecular dynamics study, FZ Sun and WL Zeng, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 20194-20199 (2020). (DOI: 10.1016/j.ijhydene.2019.12.145) abstract

Atomistic Simulation-Based Cohesive Zone Law of Hydrogenated Grain Boundaries of Graphene, MSR Elapolu and A Tabarraei, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17308-17319 (2020). (DOI: 10.1021/acs.jpcc.0c04122) abstract

Effects of Free Volume on Shock-Wave Energy Absorption in A Metal- Organic Framework: A Molecular Dynamics Investigation, K Banlusan and V Amornkitbamrung, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 17027-17038 (2020). (DOI: 10.1021/acs.jpcc.0c04381) abstract

Enhancement of Interfacial Thermal Transport between Metal and Organic Semiconductor Using Self-Assembled Monolayers with Different Terminal Groups, HZ Fan and M Wang and D Han and JZ Zhang and JC Zhang and XY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 16748-16757 (2020). (DOI: 10.1021/acs.jpcc.0c02753) abstract

Impact-Induced Removal of a Deposited Droplet: Implications for Self- Cleaning Properties, T Li and MY Li and H Li, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 6396-6403 (2020). (DOI: 10.1021/acs.jpclett.0c01718) abstract

Efficient Atomic-Resolution Uncertainty Estimation for Neural Network Potentials Using a Replica Ensemble, W Jeong and D Yoo and K Lee and J Jung and S Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 6090-6096 (2020). (DOI: 10.1021/acs.jpclett.0c01614) abstract

On the Edge of Bilayered Graphene: Unexpected Atomic Geometry and Specific Electronic Properties, SV Erohin and LA Chernozatonskii and PB Sorokin, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 5871-5876 (2020). (DOI: 10.1021/acs.jpclett.0c01341) abstract

Heterogeneous Rotational Dynamics of Imidazolium-Based Organic Ionic Plastic Crystals, CB Park and BJ Sung, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6894-6904 (2020). (DOI: 10.1021/acs.jpcb.0c02433) abstract

3D Ordering at the Liquid-Solid Polar Interface of Nanowires, M Zamani and G Imbalzano and N Tappy and DTL Alexander and S Marti-Sanchez and L Ghisalberti and QM Ramasse and M Friedl and G Tutuncuoglu and L Francaviglia and S Bienvenue and C Hebert and J Arbiol and M Ceriotti and AFI Morral, ADVANCED MATERIALS, 32, 2001030 (2020). (DOI: 10.1002/adma.202001030) abstract

Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy, J Liu, PHYSICS LETTERS A, 384, 126516 (2020). (DOI: 10.1016/j.physleta.2020.126516) abstract

Influence of atomic -scale defect on thermal conductivity of single - layer MoS 2 sheet, DS Chen and HF Chen and SQ Hu and H Guo and SW Sharshir and M An and WG Ma and X Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 831 (2020). abstract

Controlling Binder Adhesion to Impact Electrode Mesostructures and Transport, I Srivastava and DS Bolintineanu and JB Lechman and SA Roberts, ACS APPLIED MATERIALS & INTERFACES, 12, 34919-34930 (2020). (DOI: 10.1021/acsami.0c08251) abstract

Quasi-equilibrium predictions of water desorption kinetics from rapidly-heated metal oxide surfaces, K Leung and LJ Criscenti and AC Robinson, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 335101 (2020). (DOI: 10.1088/1361-648X/ab85f6) abstract

Thermodynamic stability and vibrational anharmonicity of black phosphorene-beyond quasi-harmonic analysis, P Anees, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 335402 (2020). (DOI: 10.1088/1361-648X/ab8761) abstract

Elucidating the effect of CaF 2 on structure, biocompatibility and antibacterial properties of S53P4 glass, S Prasad and S Ganisetti and A Jana and S Kant and PK Sinha and S Tripathy and K Illath and TG Ajithkumar and K Annapurna and AR Allu and K Biswas, JOURNAL OF ALLOYS AND COMPOUNDS, 831 (2020). abstract

Plato's cube and the natural geometry of fragmentation, G Domokos and DJ Jerolmack and F Kun and J Torok, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 18178-18185 (2020). (DOI: 10.1073/pnas.2001037117) abstract

Molecular Fractionation in the Organic Materials of Source Rocks, S Alafnan and AS Sultan and J Aljaberi, ACS OMEGA, 5, 18968-18974 (2020). (DOI: 10.1021/acsomega.0c02239) abstract

Transport Properties of Waxy Crude Oil: A Molecular Dynamics Simulation Study, XJ Chen and L Hou and XY Wei and D Bedrov, ACS OMEGA, 5, 18557-18564 (2020). (DOI: 10.1021/acsomega.0c00070) abstract

Deformation of a Liquid Near an AFM Tip: Molecular Dynamics Approach, L Hilaire and B Siboulet and R Ledesma-Alonso and D Legendre and P Tordjeman and S Charton and JF Dufreche, LANGMUIR, 36, 8993-9004 (2020). (DOI: 10.1021/acs.langmuir.0c00023) abstract

Insights into Actin Polymerization and Nucleation Using a Coarse- Grained Model, BG Horan and AR Hall and D Vavylonis, BIOPHYSICAL JOURNAL, 119, 553-566 (2020). (DOI: 10.1016/j.bpj.2020.06.019) abstract

Coarse-Grained Modeling of Pore Dynamics on the Red Blood Cell Membrane under Large Deformations, M Razizadeh and M Nikfar and R Paul and YL Liu, BIOPHYSICAL JOURNAL, 119, 471-482 (2020). (DOI: 10.1016/j.bpj.2020.06.016) abstract

Origins of the suppression of fibril formation in grafted methylcellulose solutions, V Sethuraman and KD Dorfman, PHYSICAL REVIEW MATERIALS, 4, 085601 (2020). (DOI: 10.1103/PhysRevMaterials.4.085601) abstract

Selective excitation of two-wave structure depending on crystal orientation under shock compression, QL Xiong and T Shimada and T Kitamura and ZH Li, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 114611 (2020). (DOI: 10.1007/s11433-020-1555-y) abstract

Nonequilibrium master kinetic equation modeling of colloidal gelation, J Rouwhorst and P Schall and C Ness and T Blijdenstein and A Zaccone, PHYSICAL REVIEW E, 102, 022602 (2020). (DOI: 10.1103/PhysRevE.102.022602) abstract

Effective aspect ratio of helices in shear flow, B Rost and JT Stimatze and DA Egolf and JS Urbach, PHYSICAL REVIEW E, 102, 023103 (2020). (DOI: 10.1103/PhysRevE.102.023103) abstract

Anisotropic In-Plane Phonon Transport in Silicon Membranes Guided by Nanoscale Surface Resonators, S Neogi and D Donadio, PHYSICAL REVIEW APPLIED, 14, 024004 (2020). (DOI: 10.1103/PhysRevApplied.14.024004) abstract

Structure and atomic transport of liquid titanium from a pair potential model, AB Patel and H Sheng, PHYSICAL REVIEW B, 102, 064101 (2020). (DOI: 10.1103/PhysRevB.102.064101) abstract

The Adhesion of Mica Nanolayers on a Silicon Substrate in Air, BW Yu and F Wang and SL Wang and YJ Hu and H Huang, ADVANCED MATERIALS INTERFACES, 7, 2000541 (2020). (DOI: 10.1002/admi.202000541) abstract

Atomistic Modeling of Grain Boundary Migration in Nickel, MA Korneva and SV Starikov and AP Zhilyaev and IS Akhatov and PA Zhilyaev, ADVANCED ENGINEERING MATERIALS, 22, 2000115 (2020). (DOI: 10.1002/adem.202000115) abstract

Amorphous and 'crystalline' penta-silicene, VV Hoang and NH Giang and TQ Dong, PHILOSOPHICAL MAGAZINE, 100, 1962-1981 (2020). (DOI: 10.1080/14786435.2020.1750724) abstract

Accumulation of collagen molecular unfolding is the mechanism of cyclic fatigue damage and failure in collagenous tissues, JL Zitnay and GS Jung and AH Lin and Z Qin and Y Li and SM Yu and MJ Buehler and JA Weiss, SCIENCE ADVANCES, 6, eaba2795 (2020). (DOI: 10.1126/sciadv.aba2795) abstract

Construction of Ni-Al-Ru EAM potential and application in misfit dislocation system, EL Yue and T Yu and CY Wang and JP Du, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30, 539-544 (2020). (DOI: 10.1016/j.pnsc.2020.08.006) abstract

Influence of composition and size on the thermodynamic stability and structural evolution of CuAlNi nanoclusters, Q Liu and Y Su and KK Song and XX Wang and PP Gao and CT Wang and YQ Xiao and XD Jian and P Qian, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 30, 477-484 (2020). (DOI: 10.1016/j.pnsc.2020.07.001) abstract

Effects of Anisotropy on Single Crystal Silicon in Polishing Non- Continuous Surface, GL Wang and ZJ Feng and YH Hu and J Liu and QC Zheng, MICROMACHINES, 11, 742 (2020). (DOI: 10.3390/mi11080742) abstract

Multinanoparticle translocations in phospholipid membranes: Translocation modes and dynamic processes, PP Xia and Y Shan and LL He and YY Ji and XH Wang and SB Li, CHINESE JOURNAL OF CHEMICAL PHYSICS, 33, 468-476 (2020). (DOI: 10.1063/1674-0068/cjcp1910174) abstract

Effects of interstitial carbon on the radiation tolerance of carbon- doped NiFe binary alloys from atomistic simulations, GJ Ge and FD Chen and XB Tang and H Huang and JW Lin and SK Shen and J Gao, NUCLEAR MATERIALS AND ENERGY, 24, 100785 (2020). (DOI: 10.1016/j.nme.2020.100785) abstract

Molecular Dynamics Simulation of Glass Transition of the Supercooled Zr-Nb Melt, SS Kliavinek and LN Kolotova, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 131, 284-297 (2020). (DOI: 10.1134/S1063776120080105) abstract

An anisotropic mesoscale model of fatigue failure in a titanium alloy containing duplex microstructure and hard alpha inclusions, DY Hu and JC Pan and JX Mao and XJ Guo and HB Ji and RQ Wang, MATERIALS & DESIGN, 193, 108844 (2020). (DOI: 10.1016/j.matdes.2020.108844) abstract

Displacement cascade evolution in tungsten with pre-existing helium and hydrogen clusters: a molecular dynamics study, M Abu-Shams and J Moran and I Shabib, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 111, 698-705 (2020). (DOI: 10.3139/146.111927) abstract

Slowing of acoustic waves in electrorheological and string-fluid complex plasmas, M Schwabe and SA Khrapak and SK Zhdanov and MY Pustylnik and C Rath and M Fink and M Kretschmer and AM Lipaev and VI Molotkov and AS Schmitz and MH Thoma and AD Usachev and AV Zobnin and GI Padalka and VE Fortov and OF Petrov and HM Thomas, NEW JOURNAL OF PHYSICS, 22, 083079 (2020). (DOI: 10.1088/1367-2630/aba91b) abstract

Sintering Process and Effects on LST and LST-GDC Particles Simulated by Molecular Dynamics Modeling Method, CY Liang and C Yang and JT Wang and PJ Lin and XK Li and XY Wu and JL Yuan, ENERGIES, 13, 4128 (2020). (DOI: 10.3390/en13164128) abstract

Crystallographic and Geometric Factors in the Shear Development in FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study, DV Lychagin and AI Dmitriev and AY Nikonov and EA Alfyorova, CRYSTALS, 10, 666 (2020). (DOI: 10.3390/cryst10080666) abstract

Size effect of He clusters on the interactions with self-interstitial tungsten atoms at different temperatures*, JL Wang and WQ Dang and DP Liu and ZC Guo, CHINESE PHYSICS B, 29, 093101 (2020). (DOI: 10.1088/1674-1056/ab9619) abstract

Atomistic Investigation on the Wetting Behavior and Interfacial Joining of Polymer-Metal Interface, MY Zhou and L Fu and FZ Jiang and BY Jiang and D Drummer, POLYMERS, 12, 1696 (2020). (DOI: 10.3390/polym12081696) abstract

Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys, G Arora and DS Aidhy, METALS, 10, 1072 (2020). (DOI: 10.3390/met10081072) abstract

Focal construct geometry for high-intensity x-ray diffraction from laser-shocked polycrystalline, XH Chen and B Li and T Xue and J Li, REVIEW OF SCIENTIFIC INSTRUMENTS, 91, 083908 (2020). (DOI: 10.1063/1.5131857) abstract

Surface slip on rotating graphene membrane enables the temporal selectivity that breaks the permeability-selectivity trade-off, ZQ Zhang and SF Li and BX Mi and JB Wang and JN Ding, SCIENCE ADVANCES, 6, eaba9471 (2020). (DOI: 10.1126/sciadv.aba9471) abstract

Investigation of gas separation technique based on selective rotational excitation of different species by a laser, N Andric and P Jenny, PHYSICS OF FLUIDS, 32, 087106 (2020). (DOI: 10.1063/5.0013007) abstract

Placement of tyrosine residues as a design element for tuning the phase transition of elastin-peptide-containing conjugates: experiments and simulations, PA Taylor and HF Huang and KL Kiick and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 1239-1254 (2020). (DOI: 10.1039/d0me00051e) abstract

Modeling diffusion of nanocars on a Cu (110) surface, KB Sezginel and CE Wilmer, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 1186-1192 (2020). (DOI: 10.1039/c9me00171a) abstract

Enhanced desalination performance in compacted carbon-based reverse osmosis membranes, H Kitano and K Takeuchi and J Ortiz-Medina and I Ito and A Morelos-Gomez and R Cruz-Silva and T Yokokawa and M Terrones and A Yamaguchi and T Hayashi and M Endo, NANOSCALE ADVANCES, 2, 3444-3451 (2020). (DOI: 10.1039/d0na00263a) abstract

Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs, B Javvaji and B Mortazavi and T Rabczuk and XY Zhuang, NANOSCALE ADVANCES, 2, 3394-3403 (2020). (DOI: 10.1039/d0na00217h) abstract

Multicomponent Shale Oil Flow in Real Kerogen Structures via Molecular Dynamic Simulation, J Liu and Y Zhao and YF Yang and QY Mei and S Yang and CC Wang, ENERGIES, 13, 3815 (2020). (DOI: 10.3390/en13153815) abstract

Compaction simulation of crystalline nano-powders under cold compaction process with molecular dynamics analysis, AR Khoei and AR Sameti and H Mofatteh, POWDER TECHNOLOGY, 373, 741-753 (2020). (DOI: 10.1016/j.powtec.2020.06.069) abstract

Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions, M Brehm and J Radicke and M Pulst and F Shaabani and D Sebastiani and J Kressler, MOLECULES, 25, 3539 (2020). (DOI: 10.3390/molecules25153539) abstract

A Review of Experimentally Informed Micromechanical Modeling of Nanoporous Metals: From Structural Descriptors to Predictive Structure- Property Relationships, C Richert and N Huber, MATERIALS, 13, 3307 (2020). (DOI: 10.3390/ma13153307) abstract

Modeling and analysis of tool wear mechanisms in diamond turning of copper beryllium alloy, A Sharma and SS Joshi and D Datta and R Balasubramaniam, JOURNAL OF MANUFACTURING PROCESSES, 56, 439-450 (2020). (DOI: 10.1016/j.jmapro.2020.04.053) abstract

Rake angle effect in cutting-based single atomic layer removal, WK Xie and FZ Fang, JOURNAL OF MANUFACTURING PROCESSES, 56, 280-294 (2020). (DOI: 10.1016/j.jmapro.2020.04.068) abstract

A multiscale modeling on fracture and strength of graphene platelets reinforced epoxy, PL Bian and W Verestek and S Yan and X Xu and H Qing and S Schmauder, ENGINEERING FRACTURE MECHANICS, 235, 107197 (2020). (DOI: 10.1016/j.engfracmech.2020.107197) abstract

Structural evolution of BCN systems from graphene oxide towards electrocatalytically active atomic layers, S Bawari and K Sharma and G Kalita and PK Madhu and TN Narayanan and J Mondal, MATERIALS CHEMISTRY FRONTIERS, 4, 2330-2338 (2020). (DOI: 10.1039/d0qm00220h) abstract

Fracture toughness and crack propagation behavior of nanoscale beryllium oxide graphene-like structures: A molecular dynamics simulation analysis, MZ Dehaghani and AH Mashhadzadeh and A Salmankhani and Z Karami and S Habibzadeh and MR Ganjali and MR Saeb, ENGINEERING FRACTURE MECHANICS, 235, 107194 (2020). (DOI: 10.1016/j.engfracmech.2020.107194) abstract

Cost-effective materials discovery: Bayesian optimization across multiple information sources, HC Herbol and M Poloczek and P Clancy, MATERIALS HORIZONS, 7, 2113-2123 (2020). (DOI: 10.1039/d0mh00062k) abstract

Effects of solutes on dislocation nucleation and interface sliding of bimetal semi-coherent interface, CJ Wang and BN Yao and ZR Liu and XF Kong and D Legut and RF Zhang and Y Deng, INTERNATIONAL JOURNAL OF PLASTICITY, 131, 102725 (2020). (DOI: 10.1016/j.ijplas.2020.102725) abstract

Key factors governing lifetime of carbyne-graphene nanoelements, S Kotrechko and A Timoshevskii and E Kolyvoshko and Y Matviychuk and N Stetsenko and I Mikhailovskij, THEORETICAL AND APPLIED FRACTURE MECHANICS, 108, 102609 (2020). (DOI: 10.1016/j.tafmec.2020.102609) abstract

Effect of water occupancy on the excess adsorption of methane in montmorillonites, L Wang and DB Wang and CH Cai and N Li and L Zhang and ML Yang, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 80, 103393 (2020). (DOI: 10.1016/j.jngse.2020.103393) abstract

Molecular Dynamics Simulations of the Effects of Surface Sinusoidal Nanostructures on Nanoscale Liquid Film Phase-Change, Q Cao and Z Cui, JOURNAL OF THERMAL SCIENCE, 29, 1076-1084 (2020). (DOI: 10.1007/s11630-019-1152-2) abstract

Molecular insight into the boundary conditions of water flow in clay nanopores, SY Zhan and YL Su and ZH Jin and WD Wang and MY Cai and L Li and YM Hao, JOURNAL OF MOLECULAR LIQUIDS, 311, 113292 (2020). (DOI: 10.1016/j.molliq.2020.113292) abstract

Acetonitrile confined in carbon nanotubes, part I: Structure, dynamic and transport properties, M Orhan and A Kinaci and T Cagin, JOURNAL OF MOLECULAR LIQUIDS, 311, 113053 (2020). (DOI: 10.1016/j.molliq.2020.113053) abstract

Molecular dynamics simulation study on the wetting behavior of liquid iron and graphite, CH Jiang and ZX Xiong and KJ Li and JL Zhang and ZJ Liu and W Liang and MM Sun and ZM Wang, JOURNAL OF MOLECULAR LIQUIDS, 311, 113350 (2020). (DOI: 10.1016/j.molliq.2020.113350) abstract

Effects of simulation system on the phase transition behavior of liquid film: A molecular dynamics study, YJ Chen and Q Cao and JF Li and B Yu and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 311, 113306 (2020). (DOI: 10.1016/j.molliq.2020.113306) abstract

Multiscale Modeling and Simulation of Heat Transfer between Alumina Nanoparticles and Helium Gas, P Kulkarni and J Thoudam and M Doiphode and D Sundaram, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 156, 119806 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119806) abstract

Evaporation Kinetics of Nano Water Droplets using Coarse-Grained Molecular Dynamic Simulations, HT Kieu and AYC Tsang and K Zhou and AWK Law, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 156, 119884 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119884) abstract

Computing critical energy release rates for fracture in atomistic simulations, GQ Xu and MJ Demkowicz, COMPUTATIONAL MATERIALS SCIENCE, 181, 109738 (2020). (DOI: 10.1016/j.commatsci.2020.109738) abstract

Two-dimensional FeC compound with square and triangle lattice structure - Molecular dynamics and DFT study, VV Hoang and NTT Tran and NH Giang and TQ Dong, COMPUTATIONAL MATERIALS SCIENCE, 181, 109730 (2020). (DOI: 10.1016/j.commatsci.2020.109730) abstract

Crystallization of amorphous GeTe simulated by neural network potential addressing medium-range order, D Lee and K Lee and D Yoo and W Jeong and S Han, COMPUTATIONAL MATERIALS SCIENCE, 181, 109725 (2020). (DOI: 10.1016/j.commatsci.2020.109725) abstract

Effects of cascade-induced dislocation structures on the long-term microstructural evolution in tungsten, G Bonny and N Castin and A Bakaev and AE Sand and D Terentyev, COMPUTATIONAL MATERIALS SCIENCE, 181, 109727 (2020). (DOI: 10.1016/j.commatsci.2020.109727) abstract

Significant enhancement of thermal boundary conductance in graphite/Al interface by ion intercalation, ZY Wei and WJ Ju and KD Bi and JK Yang and YF Chen, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119946 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119946) abstract

Thermal energy transport across the graphene/C3N interface, JR Song and ZH Xu and XD He, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119954 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119954) abstract

Ballistic-diffusive phonon transport and thermal rectification across single-molecule junctions, CH Diao and Z Yang and Y Dong and YY Duan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 157, 119851 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119851) abstract

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On the temperature dependence of grain boundary mobility, KT Chen and J Han and DJ Srolovitz, ACTA MATERIALIA, 194, 412-421 (2020). (DOI: 10.1016/j.actamat.2020.04.057) abstract

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Effect of lattice defects on the plastic Poisson's ratio of nanoporous gold, LX Cao and Z Zeng and FF Fan, SCRIPTA MATERIALIA, 185, 175-180 (2020). (DOI: 10.1016/j.scriptamat.2020.03.046) abstract

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How graphene oxide affects shape memory properties and strength of poly(l-lactide-co-epsilon-caprolactone), XJ Zhang and QS Yang and JS Leng, JOURNAL OF INTELLIGENT MATERIAL SYSTEMS AND STRUCTURES, 31, 2152-2164 (2020). (DOI: 10.1177/1045389X20942581) abstract

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Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111), N Gerrits and J Geweke and EWF Smeets and J Voss and AM Wodtke and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 15944-15960 (2020). (DOI: 10.1021/acs.jpcc.0c03756) abstract

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The Attraction of Water for Itself at Hydrophobic Quartz Interfaces, QA Besford and AJ Christofferson and J Kalayan and JU Sommer and RH Henchman, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 6369-6375 (2020). (DOI: 10.1021/acs.jpcb.0c04545) abstract

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The Electric Field and Microchannel Type Effects on H2O/Fe(3)O(4)Nanofluid Boiling Process: Molecular Dynamics Study, KG Dehkordi and A Karimipour and M Afrand and D Toghraie and AHM Isfahani, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 132 (2020). (DOI: 10.1007/s10765-020-02714-8) abstract

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Remarkable Role of Grain Boundaries in the Thermal Transport Properties of Phosphorene, XJ Liu and JF Gao and G Zhang and JJ Zhao and YW Zhang, ACS OMEGA, 5, 17416-17422 (2020). (DOI: 10.1021/acsomega.0c01806) abstract

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Thermal Conductivity of Graphene Oxide: A Molecular Dynamics Study, J Chen and L Li, JETP LETTERS, 112, 117-121 (2020). (DOI: 10.1134/S0021364020140015) abstract

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Develop Molecular Dynamics Method to Simulate the Flow and Thermal Domains of H2O/Cu Nanofluid in a Nanochannel Affected by an External Electric Field, A Asgari and Q Nguyen and A Karimipour and QV Bach and M Hekmatifar and R Sabetvand, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 126 (2020). (DOI: 10.1007/s10765-020-02708-6) abstract

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Investigation on electronic and mechanical properties of penta-graphene nanotubes, H Wang and N Ding and T Jiang and F Zhang and X Zhao and W Liu and F Zairi, JOURNAL OF MATERIALS SCIENCE, 55, 14336-14344 (2020). (DOI: 10.1007/s10853-020-05035-1) abstract

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The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach, E Scalise and L Barbisan and A Sarikov and F Montalenti and L Miglio and A Marzegalli, JOURNAL OF MATERIALS CHEMISTRY C, 8, 8380-8392 (2020). (DOI: 10.1039/d0tc00909a) abstract

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Mechanical response of eta-layered borophene: impact of strain, temperature, vacancies and intercalation, M Saaoud and K Sadki and LB Drissi and F Djeffal, EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS, 90, 30401 (2020). (DOI: 10.1051/epjap/2020200119) abstract

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Thermal conductivity and mechanical properties of graphene-like BC2, BC(3)and B4C3, AE Senturk and AS Oktem and AES Konukman, MOLECULAR SIMULATION, 46, 879-888 (2020). (DOI: 10.1080/08927022.2020.1786085) abstract

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Numerical investigation of microscale dynamic contact angles of the CO2 -water-silica system using coarse-grained molecular approach, PY Huang and LM Shen and YX Gan and F Maggi and A El-Zein, COMPUTATIONAL MECHANICS, 66, 707-722 (2020). (DOI: 10.1007/s00466-020-01873-7) abstract

AWSEM-Suite: a protein structure prediction server based on template- guided, coevolutionary-enhanced optimized folding landscapes, SK Jin and VG Contessoto and MC Chen and NP Schafer and W Lu and X Chen and C Bueno and A Hajitaheri and BJ Sirovetz and A Davtyan and GA Papoian and MY Tsai and PG Wolynes, NUCLEIC ACIDS RESEARCH, 48, W25-W30 (2020). (DOI: 10.1093/nar/gkaa356) abstract

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Hollow Gold Nanoparticles Produced by Femtosecond Laser Irradiation, JC Castro-Palacio and K Ladutenko and A Prada and G Gonzalez-Rubio and P Diaz-Nunez and A Guerrero-Martinez and PF de Cordoba and J Kohanoff and JM Perlado and O Pena-Rodriguez and A Rivera, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 5108-5114 (2020). (DOI: 10.1021/acs.jpclett.0c01233) abstract

Interfacial Thermal Resistance Mechanism for the Polyaniline (C3N)- Graphene Heterostructure, KE Eshkalak and S Sadeghzadeh and F Molaei, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 14316-14326 (2020). (DOI: 10.1021/acs.jpcc.0c02051) abstract

Effect of the Packing Density on the Surface Hydrophobicity of omega- Functionalized (-CF3, -CH3, -OCH3, and -OH) Self-Assembled Monolayers: A Molecular Dynamics Study, HOS Yadav and AT Kuo and S Urata and W Shinoda, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 14237-14244 (2020). (DOI: 10.1021/acs.jpcc.0c03485) abstract

Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems, MA Cusentino and MA Wood and AP Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 5456-5464 (2020). (DOI: 10.1021/acs.jpca.0c02450) abstract

Cholesterol-like Condensing Effect of Perfluoroalkyl Substances on a Phospholipid Bilayer, ZQ Shen and J Ge and HL Ye and S Tang and Y Li, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 5415-5425 (2020). (DOI: 10.1021/acs.jpcb.0c00980) abstract

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Plastic deformation mechanisms of nanotwinned Mg with different twin boundary orientations: molecular dynamics simulations, XW Hou and YF Guo and L Zhou and Q Zu and XZ Tang, MOLECULAR SIMULATION, 46, 757-765 (2020). (DOI: 10.1080/08927022.2020.1770751) abstract

ADIOS 2: The Adaptable Input Output System. A framework for high- performance data management, WF Godoy and N Podhorszki and RN Wang and C Atkins and G Eisenhauer and JM Gu and P Davis and J Choi and K Germaschewski and K Huck and A Huebl and M Kim and J Kress and T Kurc and Q Liu and J Logan and K Mehta and G Ostrouchov and M Parashar and F Poeschel and D Pugmire and E Suchyta and K Takahashi and N Thompson and S Tsutsumi and LP Wan and M Wolf and KS Wu and S Klasky, SOFTWAREX, 12, 100561 (2020). (DOI: 10.1016/j.softx.2020.100561) abstract

A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings, CL Qiu and YB Wang and YJ Li and X Sun and GL Zhuang and ZH Yao and SW Deng and JG Wang, GREEN ENERGY & ENVIRONMENT, 5, 322-332 (2020). (DOI: 10.1016/j.gee.2020.04.012) abstract

Molecular Dynamic Behavior of Lithium Atoms in a Flat Silicene Pore on a Copper Substrate, AE Galashev and OR Rakhmanova and AV Isakov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 14, 705-713 (2020). (DOI: 10.1134/S1990793120040053) abstract

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Strain-controlled graphdiyne membrane for CO2/CH4 separation: First- principle and molecular dynamic simulation, X Zheng and S Ban and B Liu and GJ Chen, CHINESE JOURNAL OF CHEMICAL ENGINEERING, 28, 1898-1903 (2020). (DOI: 10.1016/j.cjche.2020.05.024) abstract

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A Coarse-Grained Force Field for Silica-Polybutadiene Interfaces and Nanocomposites, A David and M Pasquini and U Tartaglino and G Raos, POLYMERS, 12, 1484 (2020). (DOI: 10.3390/polym12071484) abstract

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Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries, YQ Jiang and BJ Wang and C Xu and JG Zhang, METALS, 10, 953 (2020). (DOI: 10.3390/met10070953) abstract

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Molecular dynamics study on temperature and strain rate dependences of mechanical properties of single crystal Al under uniaxial loading, ZG Li and YY Gao and SP Zhan and HH Fang and ZY Zhang, AIP ADVANCES, 10, 075321 (2020). (DOI: 10.1063/1.5086903) abstract

Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons, DA Damasceno and RKNDN Rajapakse and E Mesquita, NANOMATERIALS, 10, 1422 (2020). (DOI: 10.3390/nano10071422) abstract

Fracture Toughness of Biological Composites With Multilevel Structural Hierarchy, F Wang and K Liu and DC Li and BH Ji, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 071004 (2020). (DOI: 10.1115/1.4046845) abstract

Molecular Dynamics as a Means to Investigate Grain Size and Strain Rate Effect on Plastic Deformation of 316 L Nanocrystalline Stainless-Steel, A Husain and PQ La and Y Hongzheng and S Jie, MATERIALS, 13, 3223 (2020). (DOI: 10.3390/ma13143223) abstract

Effect of copper nanoparticles on thermal behavior of water flow in a zig-zag nanochannel using molecular dynamics simulation, Y Jiang and S Dehghan and A Karimipour and D Toghraie and ZX Li and I Tlili, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 116, 104652 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104652) abstract

Molecular dynamics simulation of ferro-nanofluid flow in a microchannel in the presence of external electric field: Effects of Fe3O4 nanoparticles, RB Dehkordi and D Toghraie and M Hashemian and F Aghadavoudi and M Akbari, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 116, 104653 (2020). (DOI: 10.1016/j.icheatmasstransfer.2020.104653) abstract

Simulation of Single Particle Displacement Damage in Si1-xGex Alloys- Interaction of Primary Particles With the Material and Generation of the Damage Structure, T Jarrin and A Jay and M Raine and N Mousseau and A Hemeryck and N Richard, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 67, 1273-1283 (2020). (DOI: 10.1109/TNS.2020.2970488) abstract

Applicability of molecular statics simulation to partial dislocations in GaAs, T Riedl and JKN Lindner, SOLID STATE COMMUNICATIONS, 314, 113927 (2020). (DOI: 10.1016/j.ssc.2020.113927) abstract

Characteristic boundaries associated with three-dimensional twins in hexagonal metals, SJ Wang and MY Gong and RJ McCabe and L Capolungo and J Wang and CN Tome, SCIENCE ADVANCES, 6, eaaz2600 (2020). (DOI: 10.1126/sciadv.aaz2600) abstract

Dynamic metal-polymer interaction for the design of chemoselective and long-lived hydrogenation catalysts, S Lee and SJ Shin and H Baek and Y Choi and K Hyun and M Seo and K Kim and DY Koh and H Kim and M Choi, SCIENCE ADVANCES, 6, eabb7369 (2020). (DOI: 10.1126/sciadv.abb7369) abstract

Increasing ammonia recovery from high-level ammonium wastewater via adding sodium sulfate to prevent nitrogen generation in the cathode, LJ Xu and YS Pang and DZ Huang and HC Zhuang and TF Luo and PH Lee and WZ Liu and S Zhang and L Feng, ENVIRONMENTAL RESEARCH, 186, 109521 (2020). (DOI: 10.1016/j.envres.2020.109521) abstract

Dynamic and reversible electrowetting with low voltage on the dimethicone infused carbon nanotube array in air, M Wang and L Zhou and YQ Hou and W He and W Liu and F Wu and X Hou, CHINESE CHEMICAL LETTERS, 31, 1914-1918 (2020). (DOI: 10.1016/j.cclet.2020.04.059) abstract

Synthesis of the porous spinel Co-Al2O4 powder produced by ball milling and annealing, AS Bolokang and R Modiba and DE Motaung and PE Ngoepe, ADVANCED POWDER TECHNOLOGY, 31, 2742-2748 (2020). (DOI: 10.1016/j.apt.2020.05.003) abstract

Charge Recombination in Polaron Pairs: A Key Factor for Operational Stability of Blue-Phosphorescent Light-Emitting Devices, A Odinokov and A Osipov and J Oh and YK Moon and SG Ihn and H Lee and I Kim and WJ Son and S Kim and D Kravchuk and JS Kim and J Kim and H Choi and S Kim and W Kim and N Lee and S Kang and D Kim and Y You and A Yakubovich, ADVANCED THEORY AND SIMULATIONS, 3, 2000028 (2020). (DOI: 10.1002/adts.202000028) abstract

Identifying Physical and Chemical Contributions to Friction: A Comparative Study of Chemically Inert and Active Graphene Step Edges, Z Chen and A Khajeh and A Martini and SH Kim, ACS APPLIED MATERIALS & INTERFACES, 12, 30007-30015 (2020). (DOI: 10.1021/acsami.0c08121) abstract

The influences of boron doping in various defect sites on the thermo- mechanical properties of armchair graphene nanoribbons, AE Senturk and AS Oktem and AES Konukman, EUROPEAN PHYSICAL JOURNAL B, 93 (2020). (DOI: 10.1140/epjb/e2020-10025-6) abstract

How Charged Amino Acids Regulate Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Collagen Mimetic Peptides: Molecular Dynamics and Free Energy Investigations, XH Tan and ZY Xue and H Zhu and X Wang and DG Xu, CRYSTAL GROWTH & DESIGN, 20, 4561-4572 (2020). (DOI: 10.1021/acs.cgd.0c00353) abstract

The dimensionality effect on phonon localization in graphene/hexagonal boron nitride superlattices, TF Ma and CT Lin and Y Wang, 2D MATERIALS, 7, 035029 (2020). (DOI: 10.1088/2053-1583/ab93e2) abstract

Highly Thermo-Conductive Three-Dimensional Graphene Aqueous Medium, Z Bo and CY Ying and HC Yang and SH Wu and JY Yang and J Kong and SL Yang and YG Zhou and JH Yan and KF Cen, NANO-MICRO LETTERS, 12, 138 (2020). (DOI: 10.1007/s40820-020-00478-2) abstract

Effect of substrate bias on microstructure of epitaxial film grown by HiPIMS: An atomistic simulation, M Kateb and JT Gudmundsson and S Ingvarsson, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 043006 (2020). (DOI: 10.1116/6.0000233) abstract

Structure and interaction properties of MBIL BmimFeCl4 and methanol: A combined FTIR and simulation study, YQ Zhang and T Zhang and F Huo and YL Wang and XH Li and HY He, JOURNAL OF MOLECULAR LIQUIDS, 309, 113061 (2020). (DOI: 10.1016/j.molliq.2020.113061) abstract

Poisson's ratio of two-dimensional hexagonal crystals: A mechanics model study, CB Zhang and N Wei and EL Gao and QP Sun, EXTREME MECHANICS LETTERS, 38, 100748 (2020). (DOI: 10.1016/j.eml.2020.100748) abstract

Continuous Zachariasen carbon monolayers under tensile deformation: Insights from molecular dynamics simulations, F Ebrahem and J Stratmann and M Stoffel and B Markert and F Bamer, EXTREME MECHANICS LETTERS, 38, 100744 (2020). (DOI: 10.1016/j.eml.2020.100744) abstract

Primary damage of 10 keV Ga PKA in bulk GaN material under different temperatures, H He and CH He and JH Zhang and WL Liao and H Zang and YH Li and WB Liu, NUCLEAR ENGINEERING AND TECHNOLOGY, 52, 1537-1544 (2020). (DOI: 10.1016/ abstract

Rethinking Lindemann criterion: A molecular dynamics simulation of surface mediated melting, X Fan and D Pan and M Li, ACTA MATERIALIA, 193, 280-290 (2020). (DOI: 10.1016/j.actamat.2020.05.013) abstract

Influence of topological structure and chemical segregation on the thermal and mechanical properties of Pd-Si nanoglasses, SH Nandam and O Adjaoud and R Schwaiger and Y Ivanisenko and MR Chellali and D Wang and K Albe and H Hahn, ACTA MATERIALIA, 193, 252-260 (2020). (DOI: 10.1016/j.actamat.2020.03.021) abstract

Insights into dislocation climb efficiency in FCC metals from atomistic simulations, A Abu-Odeh and M Cottura and M Asta, ACTA MATERIALIA, 193, 172-181 (2020). (DOI: 10.1016/j.actamat.2020.04.047) abstract

alpha <-> gamma phase transformation in iron: comparative study of the influence of the interatomic interaction potential, J Meiser and HM Urbassek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055011 (2020). (DOI: 10.1088/1361-651X/ab8f21) abstract

Emergence of directionally-anisotropic mobility in a faceted Sigma 11 (110) tilt grain boundary in Cu, MJ McCarthy and TJ Rupert, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055008 (2020). (DOI: 10.1088/1361-651X/ab8baa) abstract

Interactions between hydrogen bubbles and prismatic interstitial dislocation loops in BCC iron, YX Wei and N Gao and ZY Shen and C Chen and ZY Xie and LP Guo, COMPUTATIONAL MATERIALS SCIENCE, 180, 109724 (2020). (DOI: 10.1016/j.commatsci.2020.109724) abstract

A comparison study between the Lennard-Jones and DRIP potentials for friction of graphene layers, HY Li and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 180, 109723 (2020). (DOI: 10.1016/j.commatsci.2020.109723) abstract

Spherically localized discrete breathers in bcc metals V and Nb, KA Krylova and IP Lobzenko and AS Semenov and AA Kudreyko and SV Dmitriev, COMPUTATIONAL MATERIALS SCIENCE, 180, 109695 (2020). (DOI: 10.1016/j.commatsci.2020.109695) abstract

Topological and chemical short-range order and their correlation with glass form ability of Mg-Zn metallic glasses: A molecular dynamics study, A Foroughi and R Tavakoli, COMPUTATIONAL MATERIALS SCIENCE, 180, 109709 (2020). (DOI: 10.1016/j.commatsci.2020.109709) abstract

FastNBL: fast neighbor lists establishment for molecular dynamics simulation based on bitwise operations, K Li and SG Li and S Huang and YF Chen and YQ Zhang, JOURNAL OF SUPERCOMPUTING, 76, 5501-5520 (2020). (DOI: 10.1007/s11227-019-02860-3) abstract

Predicting the photoresponse of soot nuclei: Spectroscopic characteristics of aromatic aggregates containing five-membered rings, RA Krueger and G Blanquart, COMBUSTION AND FLAME, 217, 85-92 (2020). (DOI: 10.1016/j.combustflame.2019.10.028) abstract

Atomic dynamics under oscillatory shear in metallic glasses, HK Li and HS Liu and HL Peng, JOURNAL OF NON-CRYSTALLINE SOLIDS, 539, 120069 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120069) abstract

Higher thermal conductivity and mechanical enhancements in hybrid 2D polymer nanocomposites, H Ribeiro and JPC Trigueiro and CF Woellner and JJ Pedrotti and DR Miquita and WM Silva and MC Lopes and G Jose and M Fechine and MA Luciano and GG Silva and PM Ajayan, POLYMER TESTING, 87, 106510 (2020). (DOI: 10.1016/j.polymertesting.2020.106510) abstract

Contribution of nonlocality to surface elasticity, L Li and RM Lin and T Ng, INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE, 152, 103311 (2020). (DOI: 10.1016/j.ijengsci.2020.103311) abstract

Solid-like and liquid-like granular flows on inclined surfaces under vibration - Implications for earthquake-induced landslides, CQ Zhu and Y Huang and J Sun, COMPUTERS AND GEOTECHNICS, 123, 103598 (2020). (DOI: 10.1016/j.compgeo.2020.103598) abstract

Simulating dendrite growth in lithium batteries under cycling conditions, JW Tan and A Cannon and E Ryan, JOURNAL OF POWER SOURCES, 463, 228187 (2020). (DOI: 10.1016/j.jpowsour.2020.228187) abstract

Development of a CPU/GPU portable software library for Lagrangian- Eulerian simulations of liquid sprays, WJ Ge and R Sankaran and JH Chen, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 128, 103293 (2020). (DOI: 10.1016/j.ijmultiphaseflow.2020.103293) abstract

Mechanical properties of defective cyanoethynyl (2D polyaniline-C3N): A comparative molecular dynamics study versus graphene and hexagonal boron nitride, H Ghasemi and JE Rutledge and H Yazdani, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 121, 114085 (2020). (DOI: 10.1016/j.physe.2020.114085) abstract

Theoretical study of post-shock stress relaxation and shock wave deformation around a pore in single and poly-crystalline alpha-RDX, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055003 (2020). (DOI: 10.1088/1361-651X/ab8696) abstract

Structural origin of the anomalous density maximum in silica and alkali silicate glasses, YT Shih and S Sundararaman and LP Huang, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3942-3953 (2020). (DOI: 10.1111/jace.16850) abstract

Interplay of wall force field and wall physical characteristics on interfacial phenomena of a nano-confined gas medium, R Rabani and G Heidarinejad and J Harting and E Shirani, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 153, 106394 (2020). (DOI: 10.1016/j.ijthermalsci.2020.106394) abstract

Impulsive generation of < 100 & rang; dislocation loops in BCC iron, AI Bertoni and OR Deluigi and GJ Dos Santos and MP Diaz and EM Bringa, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 055001 (2020). (DOI: 10.1088/1361-651X/ab81a7) abstract

Automatic differentiation approach for property computations in nanoscale thermal transport, P Marepalli and SR Mathur and JY Murthy, COMPUTER PHYSICS COMMUNICATIONS, 252, 107138 (2020). (DOI: 10.1016/j.cpc.2020.107138) abstract

CALANIE: Anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions, PW Ma and SL Dudarev, COMPUTER PHYSICS COMMUNICATIONS, 252, 107130 (2020). (DOI: 10.1016/j.cpc.2019.107130) abstract

Tensile properties of pillared graphene block, H Amiri and JA Mohandesi and P Marashi, MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 257, 114557 (2020). (DOI: 10.1016/j.mseb.2020.114557) abstract

Effect of aggrecan degradation on the nanomechanics of hyaluronan in extra-fibrillar matrix of annulus fibrosus: A molecular dynamics investigation, S Bhattacharya and DK Dubey, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 107, 103752 (2020). (DOI: 10.1016/j.jmbbm.2020.103752) abstract

On the competition between nucleation and thickening in deformation twinning of face-centered cubic metals, M Daly and A Kumar and CV Singh and G Hibbard, INTERNATIONAL JOURNAL OF PLASTICITY, 130, 102702 (2020). (DOI: 10.1016/j.ijplas.2020.102702) abstract

Ductility of an ultrastrong glass-crystal nano-dual-phase alloy in sub- micron, G Wu and JY Zhang and C Liu and Q Wang and J Lu, SCRIPTA MATERIALIA, 183, 17-21 (2020). (DOI: 10.1016/j.scriptamat.2020.03.002) abstract

Mechanical response of nanoporous nickel investigated using molecular dynamics simulations, CD Wu and YW Cheng and GW Hong, JOURNAL OF MOLECULAR MODELING, 26, 185 (2020). (DOI: 10.1007/s00894-020-04439-9) abstract

Computational Design of Nanostructured Soft Interfaces: Focus on Shape Changes and Spreading of Cubic Nanogels, CK Choudhury and V Palkar and O Kuksenok, LANGMUIR, 36, 7109-7123 (2020). (DOI: 10.1021/acs.langmuir.9b03486) abstract

Liquid-Solid Slip on Charged Walls: The Dramatic Impact of Charge Distribution, YB Xie and L Fu and T Niehaus and L Joly, PHYSICAL REVIEW LETTERS, 125, 014501 (2020). (DOI: 10.1103/PhysRevLett.125.014501) abstract

Chirality-induced relaxor properties in ferroelectric polymers, Y Liu and B Zhang and WH Xu and A Haibibu and ZB Han and WC Lu and J Bernholc and Q Wang, NATURE MATERIALS, 19, 1169-+ (2020). (DOI: 10.1038/s41563-020-0724-6) abstract

Ultrafast ion transport at a cathode-electrolyte interface and its strong dependence on salt solvation, BH Wen and Z Deng and PC Tsai and ZW Lebens-Higgins and LFJ Piper and SP Ong and YM Chiang, NATURE ENERGY, 5, 578-586 (2020). (DOI: 10.1038/s41560-020-0647-0) abstract

Weakening or losing of surfactant drag reduction ability: A coarse- grained molecular dynamics study, F Liu and DJ Liu and WJ Zhou and S Wang and F Chen and JJ Wei, CHEMICAL ENGINEERING SCIENCE, 219, 115610 (2020). (DOI: 10.1016/j.ces.2020.115610) abstract

Molecular modeling of aqueous electrolytes at interfaces: Effects of long-range dispersion forces and of ionic charge rescaling, G Le Breton and L Joly, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011058) abstract

Ejecta distribution and transport property of fused silica under the laser shock loading, RQ Shen and QS Bai and YH Li and YB Guo and FH Zhang, JOURNAL OF APPLIED PHYSICS, 127, 245114 (2020). (DOI: 10.1063/1.5144187) abstract

Infinite switch simulated tempering in force (FISST), MJ Hartmann and Y Singh and E Vanden-Eijnden and GM Hocky, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009280) abstract

Twistronics in tensile strained bilayer black phosphorus, P Kang and WT Zhang and V Michaud-Rioux and X Wang and JG Yun and H Guo, NANOSCALE, 12, 12909-12916 (2020). (DOI: 10.1039/d0nr02179b) abstract

Multicomponent gas separation and purification using advanced 2D carbonaceous nanomaterials, SJ Mahdizadeh and EK Goharshadi, RSC ADVANCES, 10, 24255-24264 (2020). (DOI: 10.1039/d0ra04286b) abstract

Unraveling atomic-scale crystallization and microstructural evolution of a selective laser melted FeCrNi medium-entropy alloy, HT Chen and QH Fang and K Zhou and Y Liu and J Li, CRYSTENGCOMM, 22, 4136-4146 (2020). (DOI: 10.1039/d0ce00358a) abstract

Vacancy-induced thermal transport in two-dimensional silicon carbide: a reverse non-equilibrium molecular dynamics study, ASMJ Islam and MS Islam and N Ferdous and J Park and A Hashimoto, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13592-13602 (2020). (DOI: 10.1039/d0cp00990c) abstract

Models and regressions to describe primary damage in silicon carbide, G Bonny and L Buongiorno and A Bakaev and N Castin, SCIENTIFIC REPORTS, 10 (2020). (DOI: 10.1038/s41598-020-67070-x) abstract

Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning, R Freitas and EJ Reed, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-16892-4) abstract

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations, V Ponce and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 100555 (2020). (DOI: 10.1149/1945-7111/ab9ccf) abstract

Tribochemical Reactions of MoDTC Lubricant Additives with Iron by Quantum Mechanics/Molecular Mechanics Simulations, S Peeters and P Restuccia and S Loehle and B Thiebaut and MC Righi, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 13688-13694 (2020). (DOI: 10.1021/acs.jpcc.0c02211) abstract

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline Published as part of The Journal of Physical Chemistry virtual special issue "Deep Eutectic Solvents"., Y Zhang and D Poe and L Heroux and H Squire and BW Doherty and ZR Long and M Dadmun and B Gurkan and ME Tuckerman and EJ Maginn, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 5251-5264 (2020). (DOI: 10.1021/acs.jpcb.0c04058) abstract

Atomistic simulations of the interaction of basal dislocations with MgZn2 precipitates in Mg alloys, G Esteban-Manzanares and R Alizadeh and I Papadimitriou and D Dickel and CD Barrett and J LLorca, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 788, 139555 (2020). (DOI: 10.1016/j.msea.2020.139555) abstract

Thermophysical properties of supercritical H-2 from Molecular Dynamics simulations, RAC Bartolomeu and LFM Franco, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 16372-16380 (2020). (DOI: 10.1016/j.ijhydene.2020.04.164) abstract

Multiple character of non-monotonic size-dependence for relaxation dynamics in polymer-particle and binary mixtures, EM Zirdehi and T Voigtmann and F Varnik, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 275104 (2020). (DOI: 10.1088/1361-648X/ab757c) abstract

A computational study of the behavior of colloidal gel networks at low volume fraction, H Hatami-Marbini, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 275101 (2020). (DOI: 10.1088/1361-648X/ab76ab) abstract

Yielding, rigidity, and tensile stress in sheared columns of hexapod granules, YC Zhao and J Bares and JES Socolar, PHYSICAL REVIEW E, 101, 062903 (2020). (DOI: 10.1103/PhysRevE.101.062903) abstract

Revealing the three-dimensional structure of liquids using four -point correlation functions, Z Zhang and W Kob, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 14032-14037 (2020). (DOI: 10.1073/pnas.2005638117) abstract

Molecular-dynamics-based characterization and comparison of the radiation damage properties of three polytypes of cubic BC3, E Kishor and N Swaminathan, SADHANA-ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES, 45, 161 (2020). (DOI: 10.1007/s12046-020-01396-0) abstract

The Nanostructure of HMT-PMBI, a Sterically Hindered Ionene, EM Schibli and JC Stewart and AA Wright and BY Chen and S Holdcroft and BJ Frisken, MACROMOLECULES, 53, 4908-4916 (2020). (DOI: 10.1021/acs.macromol.0c00978) abstract

Atomistic Modeling of Plastic Deformation in Semicrystalline Polyethylene: Role of Interphase Topology, Entanglements, and Chain Dynamics, R Ranganathan and V Kumar and AL Brayton and M Kroger and GC Rutledge, MACROMOLECULES, 53, 4605-4617 (2020). (DOI: 10.1021/acs.macromol.9b02308) abstract

Extraction of Two-Dimensional Aluminum Alloys from Decagonal Quasicrystals, TP Yadav and CF Woellner and T Sharifi and SK Sinha and LL Qu and A Apte and NK Mukhopadhyay and ON Srivastava and R Vajtai and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 14, 7435-7443 (2020). (DOI: 10.1021/acsnano.0c03081) abstract

Entry Dynamics of Single Ebola Virus Revealed by Force Tracing, QR Zhang and FL Tian and F Wang and ZY Guo and MJ Cai and HJ Xu and HD Wang and GC Yang and XH Shi and YP Shan and ZQ Cui, ACS NANO, 14, 7046-7054 (2020). (DOI: 10.1021/acsnano.0c01739) abstract

Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model, S Ren and Y Sun and F Zhang and A Travesset and CZ Wang and KM Ho, ACS NANO, 14, 6795-6802 (2020). (DOI: 10.1021/acsnano.0c00250) abstract

From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning, LM Roch and SK Saikin and F Hase and P Friederich and RH Goldsmith and S Leon and A Aspuru-Guzik, ACS NANO, 14, 6589-6598 (2020). (DOI: 10.1021/acsnano.0c00384) abstract

Thermally induced stress in a nanoconfined gas medium, R Rabani and G Heidarinejad and J Harting and E Shirani, JOURNAL OF MOLECULAR MODELING, 26, 180 (2020). (DOI: 10.1007/s00894-020-04443-z) abstract

Understanding the Contributions of Microscopic Heat Transfer to Thermal Conductivities of Liquid Aldehydes and Ketones by Molecular Dynamics Simulation, F Yang and HX Lu and WQ Liu and H Zhou, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 3022-3029 (2020). (DOI: 10.1021/acs.jcim.0c00184) abstract

Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles, F Avila-Salas and RI Gonzalez and PL Rios and I Araya-Duran and MB Camarada, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2966-2976 (2020). (DOI: 10.1021/acs.jcim.0c00052) abstract

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method, R Hens and A Rahbari and S Caro-Ortiz and N Dawass and M Erdos and A Poursaeidesfahani and HS Salehi and AT Celebi and M Ramdin and OA Moultos and D Dubbeldam and TJH Vlugt, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2678-2682 (2020). (DOI: 10.1021/acs.jcim.0c00334) abstract

Vibrational and magnetic signatures of extended defects in Fe, R Meyer and A Mutter and P Umstatter and V Schunemann and T Beck and M Smaga and HM Urbassek, EUROPEAN PHYSICAL JOURNAL B, 93 (2020). (DOI: 10.1140/epjb/e2020-10111-9) abstract

Strain-engineered high-responsivity MoTe2 photodetector for silicon photonic integrated circuits, R Maiti and C Patil and MASR Saadi and T Xie and JG Azadani and B Uluutku and R Amin and AF Briggs and M Miscuglio and D Van Thourhout and SD Solares and T Low and R Agarwal and SR Bank and VJ Sorger, NATURE PHOTONICS, 14, 578-+ (2020). (DOI: 10.1038/s41566-020-0647-4) abstract

Thermal stability mechanism via energy absorption by chemical bonds bending and stretching in free space and the interlayer reaction of layered molecular structure explosives, KN Zhang and L Chen and DS Geng and JY Lu and JY Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13248-13260 (2020). (DOI: 10.1039/d0cp01470b) abstract

A molecular dynamics study on magnetic imidazolium-based ionic liquids: the effect of an external magnetic field, A Daneshvar and M Moosavi and H Sabzyan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13070-13083 (2020). (DOI: 10.1039/c9cp06994a) abstract

The transformation of cuboctahedral to icosahedral nanoparticles: atomic structure and dynamics, PN Plessow, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12939-12945 (2020). (DOI: 10.1039/d0cp01651a) abstract

Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites, SRG Balestra and JM Vicent-Luna and S Calero and SX Tao and JA Anta, JOURNAL OF MATERIALS CHEMISTRY A, 8, 11824-11836 (2020). (DOI: 10.1039/d0ta03200j) abstract

Molecular dynamics calculations of collision-induced absorption in a gas mixture of neon and krypton, W Fakhardji and P Szabo and MSA El- Kader and M Gustafsson, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0006186) abstract

Effect of heavy impurities on the dynamics of supercooled liquids, S Chakrabarty and R Ni, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0012096) abstract

Nonequilibrium processes in repulsive binary mixtures, PA Santos- Florez and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011375) abstract

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Atomistic simulation of tensile strength properties of graphene with complex vacancy and topological defects, DA Damasceno and RKND Rajapakse and E Mesquita and R Pavanello, ACTA MECHANICA, 231, 3387-3404 (2020). (DOI: 10.1007/s00707-020-02715-6) abstract

Strain-induced room-temperature ferroelectricity in SrTiO3 membranes, RJ Xu and JW Huang and ES Barnard and SS Hong and P Singh and EK Wong and T Jansen and V Harbola and J Xiao and BY Wang and S Crossley and D Lu and S Liu and HY Hwang, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-16912-3) abstract

High Adsorption of Benzoic Acid on Single Walled Carbon Nanotube Bundles, SF Li and T De Silva and I Arsano and D Gallaba and R Karunanithy and M Wasala and XF Zhang and P Sivakumar and A Migone and M Tsige and XM Ma and S Talapatra, SCIENTIFIC REPORTS, 10 (2020). (DOI: 10.1038/s41598-020-66871-4) abstract

Selective Separation of CO2 from Flue Gas Using Carbon and Boron Nitride Nanotubes as a Membrane, M Maurya and PK Sappidi and JK Singh, ENERGY & FUELS, 34, 7223-7231 (2020). (DOI: 10.1021/acs.energyfuels.0c00311) abstract

Principal Vibration Modes of the La2O3-Ga2O3 Binary Glass Originated from Diverse Coordination Environments of Oxygen Atoms, K Yoshimoto and A Masuno and I Sato and Y Ezura and H Inoue and M Ueda and M Mizuguchi and Y Yanaba and T Kawashima and T Oya and Y Onodera and S Kohara and K Ohara, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 5056-5066 (2020). (DOI: 10.1021/acs.jpcb.0c02147) abstract

Shock-Induced Anisotropic Metal Combustion, XY Chang and QZ Chu and DP Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 13206-13214 (2020). (DOI: 10.1021/acs.jpcc.0c02876) abstract

Single-Protein Collapse Determines Phase Equilibria of a Biological Condensate, HY Chou and A Aksimentiev, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 4923-4929 (2020). (DOI: 10.1021/acs.jpclett.0c01222) abstract

The Role of Local Inhomogeneities on Dendrite Growth in LLZO-Based Solid Electrolytes, P Barai and AT Ngo and B Narayanan and K Higa and LA Curtiss and V Srinivasan, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 100537 (2020). (DOI: 10.1149/1945-7111/ab9b08) abstract

Metallic nanocrystals with low angle grain boundary for controllable plastic reversibility, Q Zhu and QS Huang and C Guang and XH An and SX Mao and W Yang and Z Zhang and HJ Gao and HF Zhou and JW Wang, NATURE COMMUNICATIONS, 11 (2020). (DOI: 10.1038/s41467-020-16869-3) abstract

Increasing the thermal conductivity of styrene butadiene rubber: insights from molecular dynamics simulation, XY Zhao and BZ Fu and WF Zhang and HX Li and YL Lu and YY Gao and LQ Zhang, RSC ADVANCES, 10, 23394-23402 (2020). (DOI: 10.1039/d0ra04103c) abstract

Adsorption based realistic molecular model of amorphous kerogen, H Lee and FA Shakib and KQ Liu and B Liu and B Bubach and RS Varma and HW Jang and M Shokouhimher and M Ostadhassan, RSC ADVANCES, 10, 23312-23320 (2020). (DOI: 10.1039/d0ra04453a) abstract

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Molecular tail chemistry controls thermal transport in fullerene films, A Giri and SS Chou and DE Drury and KQ Tomko and D Olson and JT Gaskins and B Kaehr and PE Hopkins, PHYSICAL REVIEW MATERIALS, 4, 065404 (2020). (DOI: 10.1103/PhysRevMaterials.4.065404) abstract

Observation of Protected Photonic Edge States Induced by Real-Space Topological Lattice Defects, Q Wang and HR Xue and BL Zhang and YD Chong, PHYSICAL REVIEW LETTERS, 124, 243602 (2020). (DOI: 10.1103/PhysRevLett.124.243602) abstract

Synthetic Self-Limiting Structures Engineered with Defective Colloidal Clusters, N Parvez and MB Zanjani, ADVANCED FUNCTIONAL MATERIALS, 30, 2003317 (2020). (DOI: 10.1002/adfm.202003317) abstract

Flow-induced inhomogeneity and enhanced nucleation in a long alkane melt, DA Nicholson and GC Rutledge, POLYMER, 200, 122605 (2020). (DOI: 10.1016/j.polymer.2020.122605) abstract

Underoil Superhydrophilic Metal Felt Fabricated by Modifying Ultrathin Fumed Silica Coatings for the Separation of Water-in-Oil Emulsions, CL Chen and S Chen and L Chen and YD Yu and D Weng and A Mahmood and JD Wang and IP Parkin and CJ Carmalt, ACS APPLIED MATERIALS & INTERFACES, 12, 27663-27671 (2020). (DOI: 10.1021/acsami.0c03801) abstract

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Mechanical properties and enhancement mechanisms of titanium-graphene nanocomposites, WH Tang and J Zhang and JY Wu and JY Shao and P Ding and GZ Hou and XM Chen, ACTA MECHANICA SINICA, 36, 855-865 (2020). (DOI: 10.1007/s10409-020-00968-x) abstract

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The thermo-wetting instability driving Leidenfrost film collapse, TY Zhao and NA Patankar, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 13321-13328 (2020). (DOI: 10.1073/pnas.1917868117) abstract

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Thermodynamic-driven polychromatic quantum dot patterning for light- emitting diodes beyond eye-limiting resolution, TW Nam and M Kim and YM Wang and GY Kim and W Choi and H Lim and KM Song and MJ Choi and DY Jeon and JC Grossman and YS Jung, NATURE COMMUNICATIONS, 11, 3040 (2020). (DOI: 10.1038/s41467-020-16865-7) abstract

Imaging the kinetics of anisotropic dissolution of bimetallic core- shell nanocubes using graphene liquid cells, L Chen and A Leonardi and J Chen and MH Cao and N Li and D Su and Q Zhang and M Engel and XC Ye, NATURE COMMUNICATIONS, 11, 3041 (2020). (DOI: 10.1038/s41467-020-16645-3) abstract

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Study of the Dielectric Property of Monolayer Confined Water Using A Polarizable Model, Q Fan and HT Liang and XQ Xu and ST Lv and Z Liang and Y Yang, ACTA CHIMICA SINICA, 78, 547-556 (2020). (DOI: 10.6023/A20030054) abstract

Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics, RI Gonzalez and J Rojas-Nunez and FJ Valencia and F Munoz and SE Baltazar and S Allende and J Rogan and JA Valdivia and M Kiwi and R Ramirez and JA Greathouse, APPLIED CLAY SCIENCE, 191, 105582 (2020). (DOI: 10.1016/j.clay.2020.105582) abstract

On the Molecular Level Cavitation in Soft Gelatin Hydrogel, KAH Al Mahmud and F Hasan and MI Khan and A Adnan, SCIENTIFIC REPORTS, 10 (2020). (DOI: 10.1038/s41598-020-66591-9) abstract

Building Confidence in Simulation: Applications of EasyVVUQ, DW Wright and RA Richardson and W Edeling and J Lakhlili and RC Sinclair and V Jancauskas and D Suleimenova and B Bosak and M Kulczewski and T Piontek and P Kopta and I Chirca and H Arabnejad and OO Luk and O Hoenen and J Weglarz and D Crommelin and D Groen and PV Coveney, ADVANCED THEORY AND SIMULATIONS, 3, 1900246 (2020). (DOI: 10.1002/adts.201900246) abstract

Machine learning surrogate models for prediction of point defect vibrational entropy, C Lapointe and TD Swinburne and L Thiry and S Mallat and L Proville and CS Becquart and MC Marinica, PHYSICAL REVIEW MATERIALS, 4, 063802 (2020). (DOI: 10.1103/PhysRevMaterials.4.063802) abstract

Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides, S Fukushima and K Shimamura and A Koura and F Shimojo, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 257, 2000183 (2020). (DOI: 10.1002/pssb.202000183) abstract

Molecular dynamics study of barrier effects on Ferro- nanofluid flow in the presence of constant and time-dependent external magnetic fields, M Farzinpour and D Toghraie and B Mehmandoust and F Aghadavoudi and A Karimipour, JOURNAL OF MOLECULAR LIQUIDS, 308, 113152 (2020). (DOI: 10.1016/j.molliq.2020.113152) abstract

Mechanisms of particle ejection from free-standing two-layered graphene stimulated by keV argon gas cluster projectile bombardment - Molecular dynamics study, M Golunski and S Hrabar and Z Postawa, SURFACE & COATINGS TECHNOLOGY, 391, 125683 (2020). (DOI: 10.1016/j.surfcoat.2020.125683) abstract

Defect nucleation from a pre-existing intrinsic I-1 stacking fault in magnesium by molecular dynamics simulations, S Yoshikawa and D Matsunaka, COMPUTATIONAL MATERIALS SCIENCE, 179, 109644 (2020). (DOI: 10.1016/j.commatsci.2020.109644) abstract

Mechanical behaviors of MoS nanowires under tension from molecular dynamics simulations, PH Ying and J Zhang and JL Zhou and QX Liang and Z Zhong, COMPUTATIONAL MATERIALS SCIENCE, 179, 109691 (2020). (DOI: 10.1016/j.commatsci.2020.109691) abstract

Nanoindentation of polycrystalline Pd hollow nanoparticles: Grain size role, FJ Valencia and B Pinto and M Kiwi and CJ Ruestes and EM Bringa and J Rogan, COMPUTATIONAL MATERIALS SCIENCE, 179, 109642 (2020). (DOI: 10.1016/j.commatsci.2020.109642) abstract

Two-scale simulation of plasticity in molybdenum: Combination of atomistic simulation and dislocation dynamics with non-linear mobility function, S Starikov and V Tseplyaev, COMPUTATIONAL MATERIALS SCIENCE, 179, 109585 (2020). (DOI: 10.1016/j.commatsci.2020.109585) abstract

Displacement damage in silicon studied by the electronic force field method in the keV regime, M Lan and ZH Yang and XF Wang, COMPUTATIONAL MATERIALS SCIENCE, 179, 109697 (2020). (DOI: 10.1016/j.commatsci.2020.109697) abstract

Effect of solute segregation on diffusion induced grain boundary migration studied by molecular dynamics simulations, N Kaur and C Deng and OA Ojo, COMPUTATIONAL MATERIALS SCIENCE, 179, 109685 (2020). (DOI: 10.1016/j.commatsci.2020.109685) abstract

Effects of cooling rate and sub-T-g annealing on Ni80P20 metallic glass: A molecular dynamic (MD) study, F Hayat and J Yin and A Tabassum and HY Hou and S Lan and T Feng, COMPUTATIONAL MATERIALS SCIENCE, 179, 109681 (2020). (DOI: 10.1016/j.commatsci.2020.109681) abstract

Effects of temperature and wax binder on thermal conductivity of RDX: A molecular dynamics study, W Chen and L Chen and JY Lu and DS Geng and JY Wu and P Zhao, COMPUTATIONAL MATERIALS SCIENCE, 179, 109698 (2020). (DOI: 10.1016/j.commatsci.2020.109698) abstract

Simulation of bicrystal deformation including grain boundary effects: Atomistic computations and crystal plasticity finite element analysis, S Chandra and MK Samal and R Kapoor and VM Chavan, COMPUTATIONAL MATERIALS SCIENCE, 179, 109641 (2020). (DOI: 10.1016/j.commatsci.2020.109641) abstract

Insights into different stages of formation of swift heavy ion tracks, RA Rymzhanov and N Medvedev and JH O'Connell and VA Skuratov and AJ van Vuuren and SA Gorbunov and AE Volkov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 473, 27-42 (2020). (DOI: 10.1016/j.nimb.2020.04.005) abstract

SHI induced tetragonal tracks in natural zirconia, JH O'Connell and ME Lee and VA Skuratov and RA Rymzhanov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 473, 1-5 (2020). (DOI: 10.1016/j.nimb.2020.04.002) abstract

Effects of helium adsorption in carbon nanopores on apparent void volumes and excess methane adsorption isotherms, XR Yu and J Li and ZX Chen and KL Wu and LY Zhang and S Yang, FUEL, 270, 117499 (2020). (DOI: 10.1016/j.fuel.2020.117499) abstract

Reverse shape selectivity of hexane isomer in ligand inserted MOF-74, BL Suh and J Kim, RSC ADVANCES, 10, 22601-22605 (2020). (DOI: 10.1039/d0ra03377d) abstract

Predicting the phase diagram of titanium dioxide with random search and pattern recognition, A Reinhardt and CJ Pickard and BQ Cheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12697-12705 (2020). (DOI: 10.1039/d0cp02513e) abstract

The effects of van der Waals interactions on the vibrational behavior of single-walled carbon nanotubes using the hammer impact test: a molecular dynamics study, E Ghavaminezhad and M Mahnama and N Zolfaghari, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12613-12623 (2020). (DOI: 10.1039/d0cp00856g) abstract

Noncovalent passivation of supported phosphorene for device applications: from morphology to electronic properties, A Lorenzoni and M Baldoni and E Besley and F Mercuri, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12482-12488 (2020). (DOI: 10.1039/d0cp00939c) abstract

Milestoning with wind: Exploring the impact of a biasing potential in exact calculation of kinetics, H Wang and R Elber, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0011050) abstract

Numerical calculation of free-energy barriers for entangled polymer nucleation, XL Tang and FC Tian and TY Xu and LB Li and A Reinhardt, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009716) abstract

Predicting the dynamic behavior of the mechanical properties of platinum with machine learning, J Chapman and R Ramprasad, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0008955) abstract

Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al, YY Liang and GD Leines and R Drautz and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0010074) abstract

Optimized utilization of COMB3 reactive potentials in LAMMPS, R Slapikas and I Dabo and SB Sinnott, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009011) abstract

Molecular dynamics simulations of thermal conductivity between two nanoparticles in contact, G Mora-Barzaga and EN Miranda and EM Bringa, JOURNAL OF APPLIED PHYSICS, 127, 224303 (2020). (DOI: 10.1063/5.0004117) abstract

Kapitza resistance at water-graphene interfaces, S Alosious and SK Kannam and SP Sathian and BD Todd, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0009001) abstract

A new insight into encapsulation process of a drug molecule in the polymer/surfactant system: a molecular simulation study, M Eslami and SJ Nikkhah and E Eslami and SM Hashemianzadeh, STRUCTURAL CHEMISTRY, 31, 2051-2062 (2020). (DOI: 10.1007/s11224-020-01550-8) abstract

Layer-based thermal migration of an ionic liquid nano-droplet on a graphene surface: a molecular dynamics study, JQ Wang and Y Zhang and XL Wang and EJ Maginn, MOLECULAR SIMULATION, 46, 829-836 (2020). (DOI: 10.1080/08927022.2020.1776277) abstract

Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser- Accelerated Protons, M Barberio and S Giusepponi and S Vallieres and M Sciscio and M Celino and P Antici, SCIENTIFIC REPORTS, 10, 9570 (2020). (DOI: 10.1038/s41598-020-65282-9) abstract

Empirical potential optimization for the investigation of lithiation- delithiation cycles of amorphous Si nanowires, J Godet and T Bunjaku and M Luisier, PHYSICAL REVIEW MATERIALS, 4, 065402 (2020). (DOI: 10.1103/PhysRevMaterials.4.065402) abstract

Atomistic simulation of phonon and magnon thermal transport across the ferromagnetic-paramagnetic transition, YG Zhou and J Tranchida and YJ Ge and JY Murthy and TS Fisher, PHYSICAL REVIEW B, 101, 224303 (2020). (DOI: 10.1103/PhysRevB.101.224303) abstract

Spatially resolved atomic-scale friction: Theory and simulation, M Lee and RLC Vink and M Kruger, PHYSICAL REVIEW B, 101, 235426 (2020). (DOI: 10.1103/PhysRevB.101.235426) abstract

Tracking dynamics of glass formers and modifiers via correlation maps of molecular dynamics simulation, R Dongol and TM Zhang and K Rajan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 5638-5653 (2020). (DOI: 10.1111/jace.17280) abstract

Thermostat effect on water transport dynamics across CNT membranes, JB Tao and XY Song and W Chen and SL Zhao and HL Liu, MOLECULAR SIMULATION, 46, 699-705 (2020). (DOI: 10.1080/08927022.2018.1475740) abstract

Molecular dynamics simulations on the water flux in different two- dimension materials, XY Song and LH Lu and MJ Wei and ZY Dai and SS Wang, MOLECULAR SIMULATION, 46, 689-698 (2020). (DOI: 10.1080/08927022.2018.1510179) abstract

An atomistic gateway into capturing twin nucleation in crystal plasticity, D Giri and H ElKadiri and KR Limmer and CD Barrett, PHILOSOPHICAL MAGAZINE LETTERS, 100, 375-385 (2020). (DOI: 10.1080/09500839.2020.1774932) abstract

Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential, W Chen and Y Ren, MOLECULAR SIMULATION, 46, 823-828 (2020). (DOI: 10.1080/08927022.2020.1776276) abstract

C-13 NMR Parameters of Disordered Carbons: Atomistic Simulations, DFT Calculations, and Experimental Results, AR Ambrozio and JM Leyssale and RJM Pellenq and FAL de Souza and GL Vignoles and WL Scopel and JCC Freitas, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12784-12793 (2020). (DOI: 10.1021/acs.jpcc.0c02921) abstract

Properties of alpha-Brass Nanoparticles. 1. Neural Network Potential Energy Surface, J Weinreich and A Romer and ML Paleico and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12682-12695 (2020). (DOI: 10.1021/acs.jpcc.0c00559) abstract

Halide-Induced Step Faceting and Dissolution Energetics from Atomistic Machine Learned Potentials on Cu(100), MC Groenenboom and TP Moffat and KA Schwarz, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12359-12369 (2020). (DOI: 10.1021/acs.jpcc.0c00683) abstract

Dynamical Transitions of Supercooled Water in Graphene Oxide Nanopores: Influence of Surface Hydrophilicity, M Rajasekaran and KG Ayappa, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4805-4820 (2020). (DOI: 10.1021/acs.jpcb.0c02052) abstract

Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation, KW Hall and S Percec and W Shinoda and ML Klein, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4793-4804 (2020). (DOI: 10.1021/acs.jpcb.0c01972) abstract

Role of Viscosity in Deviations from the Nernst-Einstein Relation, YQ Shao and K Shigenobu and M Watanabe and C Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4774-4780 (2020). (DOI: 10.1021/acs.jpcb.0c02544) abstract

Star Polymer Translocation into a Spheroidal Cavity, K Nagarajan and SB Chen, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000032 (2020). (DOI: 10.1002/mats.202000032) abstract

Molecular dynamics simulation of fracture mechanism in the double interpenetrated cross-linked polymer, HX Li and HY Wu and B Li and YY Gao and XY Zhao and LQ Zhang, POLYMER, 199, 122571 (2020). (DOI: 10.1016/j.polymer.2020.122571) abstract

Over What Length Scale Does an Inorganic Substrate Perturb the Structure of a Glassy Organic Semiconductor?, K Bagchi and CT Deng and C Bishop and YH Li and NE Jackson and L Yu and MF Toney and JJ de Pablo and MD Ediger, ACS APPLIED MATERIALS & INTERFACES, 12, 26717-26726 (2020). (DOI: 10.1021/acsami.0c06428) abstract

Hardening in Au-Ag nanoboxes from stacking fault-dislocation interactions, RP Patil and D Doan and ZH Aitken and S Chen and MT Kiani and CM Barr and K Hattar and YW Zhang and XW Gu, NATURE COMMUNICATIONS, 11, 2923 (2020). (DOI: 10.1038/s41467-020-16760-1) abstract

Towards the prediction of intergranular fatigue crack initiation in metals due to hydrogen, A Arora and H Singh and DK Mahajan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 787, 139488 (2020). (DOI: 10.1016/j.msea.2020.139488) abstract

Influence Mechanism of Composition and Topology on the Comprehensive Properties of Styrene-Isoprene-Butadiene Elastomers, SB Zhang and XF Leng and ZW Li and L Han and W Li and C Li and L Lei and HW Ma and Y Li, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 10955-10966 (2020). (DOI: 10.1021/acs.iecr.0c01632) abstract

Three-dimensional solvation structure of ethanol on carbonate minerals, H Songen and YM Jaques and P Spijker and C Marutschke and S Klassen and I Hermes and R Bechstein and L Zivanovic and J Tracey and AS Foster and A Kuhnle, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 11, 891-898 (2020). (DOI: 10.3762/bjnano.11.74) abstract

Quench-rate and size-dependent behaviour in glassy Ge2Sb2Te5 models simulated with a machine-learned Gaussian approximation potential, FC Mocanu and K Konstantinou and SR Elliott, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 53, 244002 (2020). (DOI: 10.1088/1361-6463/ab77de) abstract

Direct numerical simulations of turbulence and hyporheic mixing near sediment-water interfaces, GC Shen and JL Yuan and MS Phanikumar, JOURNAL OF FLUID MECHANICS, 892, A20 (2020). (DOI: 10.1017/jfm.2020.173) abstract

Nanoparticle Mobility within Permanently Cross-Linked Polymer Networks, YL Chen and R Ma and X Qian and RY Zhang and XF Huang and HH Xu and M Zhou and J Liu, MACROMOLECULES, 53, 4172-4184 (2020). (DOI: 10.1021/acs.macromol.0c00334) abstract

Probing the Metrology and Chemistry Dependences of the Onset Condition of Strong "Nanoconfinement" Effects on Dynamics, DD Vela and A Ghanekarade and DS Simmons, MACROMOLECULES, 53, 4158-4171 (2020). (DOI: 10.1021/acs.macromol.9b02693) abstract

Protein Structure Prediction in CASP13 Using AWSEM-Suite, SK Jin and MC Chen and X Chen and C Bueno and W Lu and NP Schafer and XC Lin and JN Onuchic and PG Wolynes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3977-3988 (2020). (DOI: 10.1021/acs.jctc.0c00188) abstract

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation, SH Jamali and A Bardow and TJH Vlugt and OA Moultos, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3799-3806 (2020). (DOI: 10.1021/acs.jctc.0c00268) abstract

New Patchy Particle Model with Anisotropic Patches for Molecular Dynamics Simulations: Application to a Coarse-Grained Model of Cellulose Nanocrystal, N Rolland and AY Mehandzhiyski and M Garg and M Linares and IV Zozoulenko, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3699-3711 (2020). (DOI: 10.1021/acs.jctc.0c00259) abstract

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Computer Test of a Modified Silicene/Graphite Anode for Lithium-Ion Batteries, AY Galashev and KA Ivanichkina and KP Katin and MM Maslov, ACS OMEGA, 5, 13207-13218 (2020). (DOI: 10.1021/acsomega.0c01240) abstract

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Droplet impingement and wetting behavior on a chemically heterogeneous surface in the Beyond-Cassie-Baxter regime, GN Yi and ZQ Cai and ZM Gao and ZC Jiang and XB Huang and JJ Derksen, AICHE JOURNAL, 66, e16263 (2020). (DOI: 10.1002/aic.16263) abstract

Mixed brushes consisting of oppositely charged Y-shaped polymers in salt free, monovalent, and divalent salt solutions, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE, 58, 1757-1770 (2020). (DOI: 10.1002/pol.20200141) abstract

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Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends, A Ashokan and TH Wang and V Coropceanu and JL Bredas, ADVANCED THEORY AND SIMULATIONS, 3, 2000049 (2020). (DOI: 10.1002/adts.202000049) abstract

Mechanistic modeling of chromatin folding to understand function, CA Brackey and D Marenduzzo and N Gilbert, NATURE METHODS, 17, 767-775 (2020). (DOI: 10.1038/s41592-020-0852-6) abstract

Atomistic simulation of hydrogen-induced plastic zone compression during cyclic loading, X Xing and YC Zhang and SH Wang and ZL Li and C Yang and G Cui and SX Zhang and JG Liu and JX Gou and H Yu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 15697-15709 (2020). (DOI: 10.1016/j.ijhydene.2020.04.062) abstract

Sintering neck growth mechanism of Fe nanoparticles: A molecular dynamics simulation, ZJ Liu and Q Cheng and YZ Wang and Y Li and JL Zhang, CHEMICAL ENGINEERING SCIENCE, 218, 115583 (2020). (DOI: 10.1016/j.ces.2020.115583) abstract

Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment, BD Rabideau and M Soltani and RA Parker and B Siu and EA Salter and A Wierzbicki and KN West and JH Davis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12301-12311 (2020). (DOI: 10.1039/d0cp01214a) abstract

Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites, JR Golebiowski and JR Kermode and PD Haynes and AA Mostofi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 12007-12014 (2020). (DOI: 10.1039/d0cp01841d) abstract

Conjugated bilayer structure of the homogeneous solid-liquid interface of metals, YQ Wu and K Zhang and JJ Xiao and YW Jiang and LL Lv, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11996-12006 (2020). (DOI: 10.1039/d0cp01756f) abstract

Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB), XN Huang and F Guo and KG Yao and ZP Lu and Y Ma and YS Wen and XG Dai and M Li and XP Long, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11956-11966 (2020). (DOI: 10.1039/c9cp06208d) abstract

Wetting state transition of a liquid gallium drop at the nanoscale, M Yan and T Li and PR Zheng and RB Wei and YY Jiang and H Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 11809-11816 (2020). (DOI: 10.1039/d0cp00985g) abstract

Texture evolution in nanocrystalline Cu under shock compression, SC Hu and JW Huang and ZY Zhong and YY Zhang and Y Cai and SN Luo, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0006713) abstract

Mining of effective local order parameters for classifying crystal structures: A machine learning study, H Doi and KZ Takahashi and T Aoyagi, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0005228) abstract

A simulation investigation on elliptical vibration cutting of single- crystal silicon, CL Liu and JG Zhang and JJ Zhang and X Chen and JF Xiao and JF Xu, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 108, 2231-2243 (2020). (DOI: 10.1007/s00170-020-05519-z) abstract

Effect of interstitial < 100 > dislocation loop on expansion of micro- crack in body centered cubic iron investigated by molecular dynamics method, JJ Liang and N Gao and YH Li, ACTA PHYSICA SINICA, 69, 116102 (2020). (DOI: 10.7498/aps.69.20200317) abstract

Molecular dynamics simulation of shock-induced isostructural phase transition in single crystal Ce, MJ Diwu and XM Hu, ACTA PHYSICA SINICA, 69, 116202 (2020). (DOI: 10.7498/aps.69.20200323) abstract

Modeling and investigation for atomic diffusion and mechanical properties of TiAl/Ti3Al interface: temperature effect, JS Chen and WJ Chen and CH Wang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126, 493 (2020). (DOI: 10.1007/s00339-020-03678-0) abstract

Observation of High-Frequency Transverse Phonons in Metallic Glasses, XY Li and HP Zhang and S Lan and DL Abernathy and T Otomo and FW Wang and Y Ren and MZ Li and XL Wang, PHYSICAL REVIEW LETTERS, 124, 225902 (2020). (DOI: 10.1103/PhysRevLett.124.225902) abstract

How Wettability Controls Nanoprinting, JC Fernandez-Toledano and B Braeckeveldt and M Marengo and J De Coninck, PHYSICAL REVIEW LETTERS, 124, 224503 (2020). (DOI: 10.1103/PhysRevLett.124.224503) abstract

Thermomechanical Response of Supported Hexagonal Boron Nitride Sheets of Various Thicknesses, L Seremetis and EN Koukaras and S Alexandri and A Michail and G Kalosakas and J Parthenios and C Galiotis and S Tsirkas and S Grammatikopoulos and K Papagelis, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 12134-12143 (2020). (DOI: 10.1021/acs.jpcc.0c01029) abstract

Solvation Energy of Ions in a Stockmayer Fluid, CJ Shock and MJ Stevens and AL Frischknecht and I Nakamura, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 4598-4604 (2020). (DOI: 10.1021/acs.jpcb.0c00769) abstract

Dynamical Fracture in Ice I-h as Modeled by TIP4P/Ice and mW Water Potentials, PAFP Moreira, ANNALEN DER PHYSIK, 532, 1900587 (2020). (DOI: 10.1002/andp.201900587) abstract

Densely Grafted Polyelectrolyte Brushes Trigger "Water-in-Salt"-like Scenarios and Ultraconfinement Effect, HS Sachar and TH Pial and PR Desai and SA Etha and YB Wang and PW Chung and S Das, MATTER, 2, 1509-1521 (2020). (DOI: 10.1016/j.matt.2020.02.022) abstract

Welding dynamics in an atomistic model of an amorphous polymer blend with polymer-polymer interface, DG Luchinsky and H Hafiychuk and V Hafiychuk and K Chaki and H Nitta and T Ozawa and KR Wheeler and TJ Prater and PVE McClintock, JOURNAL OF POLYMER SCIENCE, 58, 2051-2061 (2020). (DOI: 10.1002/pol.20190253) abstract

Structure-Dependent Wear and Shear Mechanics of Nanostructured MoS2 Coatings, P Serles and H Sun and G Colas and J Tam and E Nicholson and G Wang and J Howe and A Saulot and CV Singh and T Filleter, ADVANCED MATERIALS INTERFACES, 7, 1901870 (2020). (DOI: 10.1002/admi.201901870) abstract

Dynamic metastable long-living droplets formed by sticker-spacer proteins, S Ranganathan and EI Shakhnovich, ELIFE, 9, e56159 (2020). (DOI: 10.7554/eLife.56159) abstract

A powder-metallurgy-based strategy toward three-dimensional graphene- like network for reinforcing copper matrix composites, X Zhang and YX Xu and MC Wang and EZ Liu and NQ Zhao and CS Shi and D Lin and FL Zhu and CN He, NATURE COMMUNICATIONS, 11, 2775 (2020). (DOI: 10.1038/s41467-020-16490-4) abstract

Effects of severe-strain-induced defects on the mechanical response of two kinds of high-angle grain boundaries, L Neier and KA Padmanabhan and S Divinski and G Wilde, PHILOSOPHICAL MAGAZINE, 100, 2365-2385 (2020). (DOI: 10.1080/14786435.2020.1767310) abstract

In situ X-ray diffraction of silicate liquids and glasses under dynamic and static compression to megabar pressures, G Morard and JA Hernandez and M Guarguaglini and R Bolis and A Benuzzi-Mounaix and T Vinci and G Fiquet and MA Baron and SH Shim and B Ko and AE Gleason and WL Mao and R Alonso-Mori and HJ Lee and B Nagler and E Galtier and D Sokaras and SH Glenzer and D Andrault and G Garbarino and M Mezouar and AK Schuster and A Ravasio, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 11981-11986 (2020). (DOI: 10.1073/pnas.1920470117) abstract

Multiscale Coarse-Grained Approach to Investigate Self-Association of Antibodies, S Izadi and TW Patapoff and BT Walters, BIOPHYSICAL JOURNAL, 118, 2741-2754 (2020). (DOI: 10.1016/j.bpj.2020.04.022) abstract

Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy, XG Li and C Chen and H Zheng and YX Zuo and SYP Ong, NPJ COMPUTATIONAL MATERIALS, 6, 70 (2020). (DOI: 10.1038/s41524-020-0339-0) abstract

Ion Migration-Induced Amorphization and Phase Segregation as a Degradation Mechanism in Planar Perovskite Solar Cells, D Di Girolamo and N Phung and FU Kosasih and F Di Giacomo and F Matteocci and JA Smith and MA Flatken and H Kobler and SHT Cruz and A Mattoni and L Cina and B Rech and A Latini and G Divitini and C Ducati and A Di Carlo and D Dini and A Abate, ADVANCED ENERGY MATERIALS, 10, 2000310 (2020). (DOI: 10.1002/aenm.202000310) abstract

Multiscale Modeling of Gas Transport in Shale Matrix: An Integrated Study of Molecular Dynamics and Rigid-Pore-Network Model, S Wang and QH Feng and F Javadpour and M Zha and RH Cui, SPE JOURNAL, 25, 1416-1442 (2020). abstract

Point Defects and Their Properties in the Fe(20)Ni(20)Cr(20)Co(20)Cu(20 )High-Entropy Alloy, MA Kretova and RA Konchakov and NP Kobelev and VA Khonik, JETP LETTERS, 111, 679-684 (2020). (DOI: 10.1134/S0021364020120097) abstract

Adsorption of nucleotides on clay surfaces: Effects of mineral composition, pH and solution salts, P Mignon and G Corbin and S Le Crom and V Marry and JH Hao and I Daniel, APPLIED CLAY SCIENCE, 190, 105544 (2020). (DOI: 10.1016/j.clay.2020.105544) abstract

Molecular Dynamics Simulation of Electrons in Gold Nanoparticles, M Salandari and H Sabzyan, ACTA PHYSICA POLONICA A, 137, 1175-1181 (2020). (DOI: 10.12693/APhysPolA.137.1175) abstract

Molecular Dynamics-Based Cohesive Zone Model for Mg/Mg(17)Al(12)Interface, XR Zhuo and AB Ma, METALS, 10, 836 (2020). (DOI: 10.3390/met10060836) abstract

Influence of Temperature on Mechanical Properties of Nanocrystalline 316L Stainless Steel Investigated via Molecular Dynamics Simulations, A Husain and PQ La and HZ Yue and S Jie, MATERIALS, 13, 2803 (2020). (DOI: 10.3390/ma13122803) abstract

Effect of chain length on structure and dynamics in a melt of semiflexible rings, J Li and BK Zhang, EPL, 130, 56001 (2020). (DOI: 10.1209/0295-5075/130/56001) abstract

Atomistic Simulations and Experimental Investigations of the Diffusion Behavior of Steel/ZCuPb20Sn5 Bimetals, MJ Wang and GW Zhang and H Xu and YF Zhang, COATINGS, 10, 549 (2020). (DOI: 10.3390/coatings10060549) abstract

Pressure Effects on the Transport and Structural Properties of Metallic Glass-Forming Liquid, QL Cao and DH Huang and JS Yang and FH Wang, CHINESE PHYSICS LETTERS, 37, 076201 (2020). (DOI: 10.1088/0256-307X/37/7/076201) abstract

Effect of Cutting Depth on Mechanical Properties of Single Crystal gamma-TiAl Alloy, HY Li and HY Qiao and RC Feng and Q Wang and MM Wang and JH Li, RARE METAL MATERIALS AND ENGINEERING, 49, 1931-1937 (2020). abstract

Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE), MW Thompson and JB Gilmer and RA Matsumoto and CD Quach and P Shamaprasad and AH Yang and CR Iacovella and C McCabe and PT Cummings, MOLECULAR PHYSICS, 118, e1742938 (2020). (DOI: 10.1080/00268976.2020.1742938) abstract

Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U-Mo Alloys, L Kolotova and I Gordeev, CRYSTALS, 10, 515 (2020). (DOI: 10.3390/cryst10060515) abstract

Material Properties of Zr-Cu-Ni-Al Thin Films as Diffusion Barrier Layer, PH Sung and TC Chen, CRYSTALS, 10, 540 (2020). (DOI: 10.3390/cryst10060540) abstract

Influence of the Rake Angle on Nanocutting of Fe Single Crystals: A Molecular-Dynamics Study, IA Alhafez and HM Urbassek, CRYSTALS, 10, 516 (2020). (DOI: 10.3390/cryst10060516) abstract

Enhancing the Thermo-Mechanical Property of Polymer by Weaving and Mixing High Length-Diameter Ratio Filler, B Zhang and YM Liang and BW Liu and W Liu and ZC Liu, POLYMERS, 12, 1255 (2020). (DOI: 10.3390/polym12061255) abstract

Features of Low-Energy He and Ar Ion Irradiation of Nanoporous Si/SiO2-Based Materials, AA Sycheva and EN Voronina, TECHNICAL PHYSICS LETTERS, 46, 532-535 (2020). (DOI: 10.1134/S1063785020060140) abstract

Two-body entropy of two-dimensional fluids, BA Klumov and SA Khrapak, RESULTS IN PHYSICS, 17, 103020 (2020). (DOI: 10.1016/j.rinp.2020.103020) abstract

Role of Internal Stress in the Early-Stage Nucleation of Amorphous Calcium Carbonate Gels, Q Zhou and T Du and LJ Guo and G Sant and M Bauchy, APPLIED SCIENCES-BASEL, 10, 4359 (2020). (DOI: 10.3390/app10124359) abstract

Impact of defects in self-assembled monolayer on humidity sensing by molecular functionalized transistors, T Tanaka and T Yajima and K Uchida, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, SIIE04 (2020). (DOI: 10.35848/1347-4065/ab80dc) abstract

Reconstruction of effective potential from statistical analysis of dynamic trajectories, AY Nobakht and O Dyck and DB Lingerfelt and F Bao and M Ziatdinov and A Maksov and BG Sumpter and R Archibald and S Jesse and SV Kalinin and KJH Law, AIP ADVANCES, 10 (2020). (DOI: 10.1063/5.0006103) abstract

Active learning a coarse-grained neural network model for bulk water from sparse training data, TD Loeffler and TK Patra and H Chan and SKRS Sankaranarayanan, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 902-910 (2020). (DOI: 10.1039/c9me00184k) abstract

Roadmap on multiscale materials modeling, E van der Giessen and PA Schultz and N Bertin and VV Bulatov and W Cai and G Csanyi and SM Foiles and MGD Geers and C Gonzalez and M Hutter and WK Kim and DM Kochmann and J LLorca and AE Mattsson and J Rottler and A Shluger and RB Sills and I Steinbach and A Strachan and EB Tadmor, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 043001 (2020). (DOI: 10.1088/1361-651X/ab7150) abstract

Molecule design of effective C2H4/C2H6 separation membranes: From 2D nanoporous graphene to 3D AHT zeolite, YX Xu and JB Xu and C Yang, JOURNAL OF MEMBRANE SCIENCE, 604, 118033 (2020). (DOI: 10.1016/j.memsci.2020.118033) abstract

Ion-gated carbon molecular sieve gas separation membranes, W Guo and SM Mahurin and S Wang and HM Meyer and HM Luo and XX Hu and DE Jiang and S Dai, JOURNAL OF MEMBRANE SCIENCE, 604, 118013 (2020). (DOI: 10.1016/j.memsci.2020.118013) abstract

Local Dynamics of Excitations in Glassy Liquids, HT Lee and J Landy and JU Kim and Y Jho, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 76, 1076-1082 (2020). (DOI: 10.3938/jkps.76.1076) abstract

Regenerated Hoof Keratin from 1-Ethyl-3-Methylimidazolium Acetate and Insights into Disulfide-Ionic Liquid Interactions from MD Simulation, C Apostolidou, CHEMISTRYOPEN, 9, 695-702 (2020). (DOI: 10.1002/open.202000096) abstract

Cooperative Switching in Large-Area Assemblies of Magnetic Janus Particles, S Hwang and TD Nguyen and S Bhaskar and J Yoon and M Klaiber and KJ Lee and SC Glotzer and J Lahann, ADVANCED FUNCTIONAL MATERIALS, 30 (2020). (DOI: 10.1002/adfm.201907865) abstract

Modelling and simulation of the hydrodynamics and mixing profiles in the human proximal colon using Discrete Multiphysics, M Schutt and K Stamatopoulos and MJH Simmons and HK Batchelor and A Alexiadis, COMPUTERS IN BIOLOGY AND MEDICINE, 121, 103819 (2020). (DOI: 10.1016/j.compbiomed.2020.103819) abstract

Nucleate boiling on nanostructured surfaces using molecular dynamics simulations, LY Zhang and JL Xu and GL Liu and JP Lei, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 152, 106325 (2020). abstract

Probing the surface activity of hydroxyapatite nanoparticles through their interaction with water molecules, X Wang and H Wu and XJ Cheng and ML Yang and L Zhang, AIP ADVANCES, 10 (2020). (DOI: 10.1063/5.0010750) abstract

Investigation of tetracosane thermal transport in presence of graphene and carbon nanotube fillers-A molecular dynamics study, H Tafrishi and S Sadeghzadeh and R Ahmadi and F Molaei and F Yousefi and H Hassanloo, JOURNAL OF ENERGY STORAGE, 29, 101321 (2020). (DOI: 10.1016/j.est.2020.101321) abstract

Origin of micrometer-scale dislocation motion during hydrogen desorption, M Koyama and SM Taheri-Mousavi and HX Yan and J Kim and BC Cameron and SS Moeini-Ardakani and J Li and CC Tasan, SCIENCE ADVANCES, 6, eaaz1187 (2020). (DOI: 10.1126/sciadv.aaz1187) abstract

Modifying microstructures and mechanical properties of laser-arc welded joints of dissimilar advanced aluminum alloys, SH Yan and CP Ma and H Chen, MATERIALS CHARACTERIZATION, 164, 110331 (2020). (DOI: 10.1016/j.matchar.2020.110331) abstract

Current investigations in theoretical studies of nanostructure-liquid interfaces, SM Fatemi and SJ Fatemi, CHINESE JOURNAL OF PHYSICS, 65, 93-107 (2020). (DOI: 10.1016/j.cjph.2020.02.004) abstract

Structures and phase transition of liquid crystals in a dynamic slit confinement, RF Zhang and X Wen, AIP ADVANCES, 10 (2020). (DOI: 10.1063/5.0009727) abstract

A molecular dynamics study of effects of crystal orientation, size scale, and strain rate on penetration mechanisms of monocrystalline copper subjected to impact from a nickel penetrator at very high strain rates, YQ Dou and YC Liu and B Huddleston and Y Hammi and MF Horstemeyer, ACTA MECHANICA, 231, 2173-2201 (2020). (DOI: 10.1007/s00707-020-02632-8) abstract

Effect of nanoparticles in molten salts - MD simulations and experimental study, A Svobodova-Sedlackova and C Barreneche and G Alonso and AI Fernandez and P Gamallo, RENEWABLE ENERGY, 152, 208-216 (2020). (DOI: 10.1016/j.renene.2020.01.046) abstract

Mechanical properties of continuous fiber composites of cubic silicon carbide (3C-SiC)/different types of carbon nanotubes (SWCNTs, RSWCNTs, and MWCNTs): A molecular simulation, M Kohestanian and Z Sohbatzadeh and S Rezaee, MATERIALS TODAY COMMUNICATIONS, 23, 100922 (2020). (DOI: 10.1016/j.mtcomm.2020.100922) abstract

Deformation behavior of annealed Cu64Zr36 metallic glass via molecular dynamics simulations, XX Yue and J Brechtl and F Wang and ZX Chang and PK Liaw and C Fan, MATERIALS & DESIGN, 191, 108660 (2020). (DOI: 10.1016/j.matdes.2020.108660) abstract

A GHz rotary nanoflake driven by diamond needles: A molecular dynamics study, JA Shi and AW Wang and B Song and K Cai, MATERIALS & DESIGN, 191, 108593 (2020). (DOI: 10.1016/j.matdes.2020.108593) abstract

On the slip and twinning mechanisms on first order pyramidal plane of magnesium: Molecular dynamics simulations and first principal studies, R Namakian and GZ Voyiadjis and P Kwasniak, MATERIALS & DESIGN, 191, 108648 (2020). (DOI: 10.1016/j.matdes.2020.108648) abstract

Effect of temperature on small-scale deformation of individual face- centered-cubic and body-centered-cubic phases of an Al0.7CoCrFeNi high- entropy alloy, AM Giwa and ZH Aitken and PK Liaw and YW Zhang and JR Greer, MATERIALS & DESIGN, 191, 108611 (2020). (DOI: 10.1016/j.matdes.2020.108611) abstract

Water in confinement of epoxy layer and hydroxylated (001) gamma- alumina: An atomistic simulation view, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, JOURNAL OF MOLECULAR LIQUIDS, 307, 112976 (2020). (DOI: 10.1016/j.molliq.2020.112976) abstract

Understanding transport and separation of organic mixed working fluids in T-junction from multi-scale insights: Literature review and case study, XH Nie and L Zhao and S Deng and X Chen and Y Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 154, 119702 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119702) abstract

Rapid thermal transport at rough solid-fluid interface: Evaporation and explosive boiling on concave nanostructure, RK Liu and ZY Liu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 154, 119676 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119676) abstract

Performance enhancement of graphene-coated micro heat pipes for light- emitting diode cooling, JS Gan and H Yu and MK Tan and AK Soh and HA Wu and YM Hung, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 154, 119687 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119687) abstract

Effects of carbide forming elements Me on residual stress and mechanical properties of DLC films by molecular dynamics simulation, W Shao and YF Zhou and ZJ Shi and LX Rao and TS Hu and XL Xing and QX Yang, MATERIALS TODAY COMMUNICATIONS, 23, 100946 (2020). (DOI: 10.1016/j.mtcomm.2020.100946) abstract

Non-uniform global-buckling and local-folding in thin film of stretchable electronics, M Li and X Li and LX Che and FW Li and Z Kang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 175, 105537 (2020). (DOI: 10.1016/j.ijmecsci.2020.105537) abstract

Oil-water transport in clay-hosted nanopores: Effects of long-range electrostatic forces, H Xiong and D Devegowda and LL Huang, AICHE JOURNAL, 66, e16276 (2020). (DOI: 10.1002/aic.16276) abstract

Prediction of interface and vacancy segregation energies at silver interfaces without determining interface structures, R Otani and S Kiyohara and K Shibata and T Mizoguchi, APPLIED PHYSICS EXPRESS, 13, 065504 (2020). (DOI: 10.35848/1882-0786/ab8b6c) abstract

Fast electrostatic solvers for kinetic Monte Carlo simulations, WR Saunders and J Grant and EH Muller and I Thompson, JOURNAL OF COMPUTATIONAL PHYSICS, 410 (2020). abstract

Deformation-induced charge redistribution in ceria thin film at room temperature, KW Park and CS Kim, ACTA MATERIALIA, 191, 70-80 (2020). (DOI: 10.1016/j.actamat.2020.03.029) abstract

Self-organization of vapor-deposited polyolefins at the solid/vacuum interface, A Choukourov and I Melnichuk and I Gordeev and D Nikitin and R Tafiichuk and P Pleskunov and J Hanus and J Houska and T Kretkova and M Dopita, PROGRESS IN ORGANIC COATINGS, 143, 105630 (2020). (DOI: 10.1016/j.porgcoat.2020.105630) abstract

Atomic Study on Copper-Copper Bonding Using Nanoparticles, XH Song and R Zhang and HD Zhao, JOURNAL OF ELECTRONIC PACKAGING, 142, 021005 (2020). (DOI: 10.1115/1.4046164) abstract

A molecular dynamics study on the interfacial properties of carbene- functionalized graphene/polymer nanocomposites, S Haghighi and R Ansari and S Ajori, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 16, 387-400 (2020). (DOI: 10.1007/s10999-019-09472-y) abstract

Incipient plasticity and dislocation loop evolution in rock-salt vanadium nitride, SY Weng and X Yue and T Fu and X Chen and XS Long and XH Peng, CERAMICS INTERNATIONAL, 46, 11169-11178 (2020). (DOI: 10.1016/j.ceramint.2020.01.138) abstract

Static and dynamic behavior of CO2 enhanced oil recovery in nanoslits: Effects of mineral type and oil components, TM Fang and YN Zhang and B Ding and YG Yan and J Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 153, 119583 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119583) abstract

Molecular dynamics simulations and mathematical optimization method for surface structures regarding evaporation heat transfer enhancement at the nanoscale, Q Cao and W Shao and Z Cui, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 153, 119616 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119616) abstract

Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: a comparative study, WR Jian and M Zhang and SH Xu and IJ Beyerlein, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 045004 (2020). (DOI: 10.1088/1361-651X/ab8358) abstract

Improved energy minimization of iron-carbon systems: on the influence of positioning interstitial atoms, N Gunkelmann and M Merkert, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 045005 (2020). (DOI: 10.1088/1361-651X/ab6bb6) abstract

The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations, S Ajori and A Ameri and R Ansari, STRUCTURAL CHEMISTRY, 31, 909-915 (2020). (DOI: 10.1007/s11224-019-01477-9) abstract

Molecular dynamics simulation of effects of nanoparticles on frictional heating and tribological properties at various temperatures, CZ Hu and JZ Lv and ML Bai and XL Zhang and DW Tang, FRICTION, 8, 531-541 (2020). (DOI: 10.1007/s40544-019-0271-9) abstract

Separation of methane from ethane and propane by selective adsorption and diffusion in MOF Cu-BTC: A molecular simulation study, YK Ponraj and B Borah, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 97, 107574 (2020). (DOI: 10.1016/j.jmgm.2020.107574) abstract

Temperature effect on mechanical response of c-plane monocrystalline gallium nitride in nanoindentation: A molecular dynamics study, J Guo and JJ Chen and YQ Wang, CERAMICS INTERNATIONAL, 46, 12686-12694 (2020). (DOI: 10.1016/j.ceramint.2020.02.035) abstract

Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide, L Zhao and M Alam and JJ Zhang and R Janisch and A Hartmaier, CERAMICS INTERNATIONAL, 46, 12470-12479 (2020). (DOI: 10.1016/j.ceramint.2020.02.009) abstract

Molecular dynamics modelling of metric scaling effects in nanosized Cu beams holding a grain boundary, P Hansson and A Ahadi and S Melin, THEORETICAL AND APPLIED FRACTURE MECHANICS, 107, 102509 (2020). (DOI: 10.1016/j.tafmec.2020.102509) abstract

Carbon rings as building blocks for single-walled carbon nanotubes, HY Cao and JW Jiang, NANO FUTURES, 4, 025001 (2020). (DOI: 10.1088/2399-1984/ab794c) abstract

Influence of CaO on structural features of polyphosphate P2O5-Fe2O3-FeO glasses by molecular dynamics simulations, P Goj and P Stoch, JOURNAL OF NON-CRYSTALLINE SOLIDS, 537, 120014 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120014) abstract

The effect of solute cloud formation on the second order pyramidal to basal transition of < c plus a > edge dislocations in Mg-Y solid solutions, D Utt and A Stukowski and M Ghazisaeidi, SCRIPTA MATERIALIA, 182, 53-56 (2020). (DOI: 10.1016/j.scriptamat.2020.02.033) abstract

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On the molecular dynamics simulation of fatigue behavior of pre-cracked aluminum chip for NEMS application: Effect of cyclic loading mode and surface roughness geometry, S Akbarian and K Dehghani, INTERNATIONAL JOURNAL OF FATIGUE, 135, 105570 (2020). (DOI: 10.1016/j.ijfatigue.2020.105570) abstract

Molecular dynamics simulations of silica aerogel nanocomposites reinforced by glass fibers, graphene sheets and carbon nanotubes: A comparison study on mechanical properties, SP Patil and P Shendye and B Markert, COMPOSITES PART B-ENGINEERING, 190, 107884 (2020). (DOI: 10.1016/j.compositesb.2020.107884) abstract

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Ice-Templated MXene/Ag-Epoxy Nanocomposites as High-Performance Thermal Management Materials, C Ji and Y Wang and ZQ Ye and LY Tan and DS Mao and WG Zhao and XL Zeng and CZ Yan and R Sun and DJ Kang and JB Xu and CP Wong, ACS APPLIED MATERIALS & INTERFACES, 12, 24298-24307 (2020). (DOI: 10.1021/acsami.9b22744) abstract

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Magnetic Field-Induced Through-Plane Alignment of the Proton Highway in a Proton Exchange Membrane, J Hyun and G Doo and S Yuk and DH Lee and DW Lee and S Choi and J Kwen and H Kang and R Tenne and SG Lee and HT Kim, ACS APPLIED ENERGY MATERIALS, 3, 4619-4628 (2020). (DOI: 10.1021/acsaem.0c00289) abstract

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Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics, YM Wang and T Xie and A France-Lanord and A Berkley and JA Johnson and Y Shao-Horn and J Grossman, CHEMISTRY OF MATERIALS, 32, 4144-4151 (2020). (DOI: 10.1021/acs.chemmater.9b04830) abstract

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Aluminum nanocomposites reinforced with monolayer polyaniline (C3N): assessing the mechanical and ballistic properties, KE Eshkalak and S Sadeghzadeh and F Molaei, RSC ADVANCES, 10, 19134-19148 (2020). (DOI: 10.1039/d0ra03204b) abstract

Atomic-scale insights into structural and thermodynamic stability of spherical Al@Ni and Ni@Al core-shell nanoparticles, SO Kart and HH Kart and T Cagin, JOURNAL OF NANOPARTICLE RESEARCH, 22, 140 (2020). (DOI: 10.1007/s11051-020-04862-2) abstract

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Density functional study of one- and two-component bottlebrush molecules in solvents of varying quality, YC Zhang and S Xi and AV Parambathu and WG Chapman, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2020.1767812) abstract

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Molecular Dynamics Study of Interactions between the Water/ice Interface and a Nanoparticle in the Vicinity of a Solid Surface, S Uchida and K Fujiwara and M Shibahara, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 24, 53-65 (2020). (DOI: 10.1080/15567265.2020.1765912) abstract

Field-Dependent Ionic Conductivities from Generalized Fluctuation- Dissipation Relations, D Lesnicki and CY Gao and B Rotenberg and DT Limmer, PHYSICAL REVIEW LETTERS, 124, 206001 (2020). (DOI: 10.1103/PhysRevLett.124.206001) abstract

High Explosive Ignition through Chemically Activated Nanoscale Shear Bands, MP Kroonblawd and LE Fried, PHYSICAL REVIEW LETTERS, 124, 206002 (2020). (DOI: 10.1103/PhysRevLett.124.206002) abstract

Thermal conductivity of defective graphene: an efficient molecular dynamics study based on graphics processing units, X Wu and Q Han, NANOTECHNOLOGY, 31, 215708 (2020). (DOI: 10.1088/1361-6528/ab73bc) abstract

Global and local mechanical properties control endonuclease reactivity of a DNA origami nanostructure, A Suma and A Stopar and AW Nicholson and M Castronovo and V Carnevale, NUCLEIC ACIDS RESEARCH, 48, 4672-4680 (2020). (DOI: 10.1093/nar/gkaa080) abstract

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Raman spectrum and polarizability of liquid water from deep neural networks, GM Sommers and MFC Andrade and LF Zhang and H Wang and R Car, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10592-10602 (2020). (DOI: 10.1039/d0cp01893g) abstract

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Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions, YQ Shao and M Hellstrom and A Yllo and J Mindemark and K Hermansson and J Behler and C Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10426-10430 (2020). (DOI: 10.1039/c9cp06479f) abstract

Heterogeneity of Water Molecules on the Free Surface of Thin Reduced Graphene Oxide Sheets, Z Liu and CX Yang and L Zhang and YX Yu and MH Yu and VG Sakai and MS Tyagi and T Yamada and LH He and XH Zhang and L Hong, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 11064-11074 (2020). (DOI: 10.1021/acs.jpcc.0c03519) abstract

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Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations, M Heidari and K Kremer and R Golestanian and R Potestio and R Cortes-Huerto, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/1.5143268) abstract

A mixed radial, angular, three-body distribution function as a tool for local structure characterization: Application to single-component structures, SV Sukhomlinov and MH Muser, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0007964) abstract

Effect of metallic nanowire encapsulation on the tensile behavior of single-walled carbon nanotubes: a molecular dynamics study, S Ajori and H Parsapour and R Ansari and S Haghighi, EUROPEAN PHYSICAL JOURNAL D, 74 (2020). (DOI: 10.1140/epjd/e2020-10104-x) abstract

Hexagonal boron nitride induces anion trapping in a polyethylene oxide based solid polymer electrolyte for lithium dendrite inhibition, YH Li and LB Zhang and ZJ Sun and GX Gao and SY Lu and M Zhu and YF Zhang and ZY Jia and CH Xiao and HT Bu and K Xi and SJ Ding, JOURNAL OF MATERIALS CHEMISTRY A, 8, 9579-9589 (2020). (DOI: 10.1039/d0ta03677c) abstract

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Influence of the surface stress on the size-dependent elastic behavior of silicon nanowires, MN Esfahani and M Jabbari, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0006989) abstract

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Nanocrystalline gold with small size: inverse Hall-Petch between mixed regime and super-soft regime, JL Liu and XF Fan and WT Zheng and DJ Singh and YF Shi, PHILOSOPHICAL MAGAZINE, 100, 2335-2351 (2020). (DOI: 10.1080/14786435.2020.1765039) abstract

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Effect of Structural Disorders on the Li Storage Capacity of Graphene Nanomaterials: A First-Principles Study, YJ Tsai and CL Kuo, ACS APPLIED MATERIALS & INTERFACES, 12, 22917-22929 (2020). (DOI: 10.1021/acsami.0c04188) abstract

Effects of sodium/calcium cation exchange on the mechanical properties of calcium silicate hydrate (C-S-H), YL Yaphary and D Lau and F Sanchez and CS Poon, CONSTRUCTION AND BUILDING MATERIALS, 243, 118283 (2020). (DOI: 10.1016/j.conbuildmat.2020.118283) abstract

Nonlinear compositional and morphological evolution of ion irradiated GaSb prior to nanostructure formation, MA Lively and B Holybee and M Toriyama and S Facsko and JP Allain, SCIENTIFIC REPORTS, 10 (2020). (DOI: 10.1038/s41598-020-64971-9) abstract

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Molecular Dynamics Study of Bubble Nucleation on a Substrate with Nonuniform Wettability, YJ Chen and BN Chen and B Yu and WQ Tao and Y Zou, LANGMUIR, 36, 5336-5348 (2020). (DOI: 10.1021/acs.langmuir.0c00747) abstract

Intuitive Model of Surface Modification Induced by Cluster Ion Beams, D Maciazek and M Kanski and Z Postawa, ANALYTICAL CHEMISTRY, 92, 7349-7353 (2020). (DOI: 10.1021/acs.analchem.0c01219) abstract

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Molecular Dynamics Investigation of Liquid and Vapor Interactions Near an Evaporating Interface: A Theoretical Genetics Perspective, K Montazeri and S Hao and MJA Qomi and Y Won, ADVANCED THEORY AND SIMULATIONS, 3, 2000017 (2020). (DOI: 10.1002/adts.202000017) abstract

A helical assembly of human ESCRT-I scaffolds reverse-topology membrane scission, TG Flower and Y Takahashi and A Hudait and K Rose and N Tjahjono and AJ Pak and AL Yokom and XW Liang and HG Wang and F Bouamr and GA Voth and JH Hurley, NATURE STRUCTURAL & MOLECULAR BIOLOGY, 27, 570-+ (2020). (DOI: 10.1038/s41594-020-0426-4) abstract

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Studying the orifice jamming of a polydispersed particle system via coupled CFD-DEM simulations, SL Xu and HL Sun and YQ Cai and XY Geng, POWDER TECHNOLOGY, 368, 308-322 (2020). (DOI: 10.1016/j.powtec.2020.01.003) abstract

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Impact of hydrogen microalloying on the mechanical behavior of Zr- bearing metallic glasses: A molecular dynamics study, BB Wang and LS Luo and FY Dong and L Wang and HY Wang and FX Wang and L Luo and BX Su and YQ Su and JJ Guo and HZ Fu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 45, 198-206 (2020). (DOI: 10.1016/j.jmst.2019.11.027) abstract

New insights into the structure of sodium silicate glasses by force- enhanced atomic refinement, Q Zhou and T Du and LJ Guo and MM Smedskjaer and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 536, 120006 (2020). (DOI: 10.1016/j.jnoncrysol.2020.120006) abstract

Universal correlation between the thermodynamic potentials and some physical quantities of metallic glasses as a function of cooling rate during molecular dynamics simulation, M Ghaemi and R Tavakoli, JOURNAL OF NON-CRYSTALLINE SOLIDS, 536, 119999 (2020). (DOI: 10.1016/j.jnoncrysol.2020.119999) abstract

The effect of individual elements of alkali aluminosilicate glass on scratch characteristics: A molecular dynamics study, YN Ahn and JT Harris, JOURNAL OF NON-CRYSTALLINE SOLIDS, 536, 119840 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119840) abstract

Atomic-level structural identification for prediction of localized shear deformation in metallic glasses, RH Shi and P Xiao and R Yang and YL Bai, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 191, 363-369 (2020). (DOI: 10.1016/j.ijsolstr.2020.01.012) abstract

Effects of alloy elements on adsorption of fibrinogen on biodegradable magnesium alloys surfaces: The MD simulations and experimental studies, HY Wang and Z Fang and Y Zhao and SC Yao and JA Li and JF Wang and SJ Zhu and CY Niu and Y Jia and SK Guan, APPLIED SURFACE SCIENCE, 512, 145725 (2020). (DOI: 10.1016/j.apsusc.2020.145725) abstract

Buckling of cylindrical shells subjected to a finite number of lateral loads: application to single-walled carbon nanotubes, Y Li and JW Jiang and WP Zhu and TC Chang, NANOTECHNOLOGY, 31, 205711 (2020). (DOI: 10.1088/1361-6528/ab72b8) abstract

Mesoscale computational protocols for the design of highly cooperative bivalent macromolecules, S Saurabh and F Piazza, SCIENTIFIC REPORTS, 10, 7992 (2020). (DOI: 10.1038/s41598-020-64646-5) abstract

Exploring the structure-property relationship of three-dimensional hexagonal boron nitride aerogels with gyroid surfaces, Y Chen and HS Qin and JZ Song and ZM Liu and YL Liu and QX Pei, NANOSCALE, 12, 10180-10188 (2020). (DOI: 10.1039/d0nr01055c) abstract

Complex three-dimensional graphene structures driven by surface functionalization, DT Ho and VH Ho and V Babar and SY Kim and U Schwingenschlogl, NANOSCALE, 12, 10172-10179 (2020). (DOI: 10.1039/d0nr01733g) abstract

Oxidation of graphene with variable defects: alternately symmetrical escape and self-restructuring of carbon rings, PR Zheng and XF Zhang and YR Duan and M Yan and R Chapman and YY Jiang and H Li, NANOSCALE, 12, 10140-10148 (2020). (DOI: 10.1039/c9nr10613h) abstract

Different-shaped micro-objects driven by active particle aggregations, C Wang and HY Jiang, SOFT MATTER, 16, 4422-4430 (2020). (DOI: 10.1039/d0sm00160k) abstract

Multi-component colloidal gels: interplay between structure and mechanical properties, C Ferreiro-Cordova and E Del Gado and G Foffi and M Bouzid, SOFT MATTER, 16, 4414-4421 (2020). (DOI: 10.1039/c9sm02410g) abstract

The joint effect of surface polarity and concentration on the structure and dynamics of acetonitrile solution: a molecular dynamics simulation study, YP Wang and KZ Ren and SL Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10322-10334 (2020). (DOI: 10.1039/d0cp00819b) abstract

Magnesium-rich nanoprecipitates in calcite: atomistic mechanisms responsible for toughening in Ophiocoma wendtii, A Broad and IJ Ford and DM Duffy and R Darkins, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 10056-10062 (2020). (DOI: 10.1039/d0cp00887g) abstract

Molecular Dynamics Insight into the Evolution of Al Nanoparticles in the Thermal Decomposition of Energetic Materials, WZ Hao and G Li and LL Niu and RJ Gou and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10783-10792 (2020). (DOI: 10.1021/acs.jpcc.0c02337) abstract

Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods, K Cui and JR Schmidt, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10550-10560 (2020). (DOI: 10.1021/acs.jpcc.0c01220) abstract

The inhibition of concentrated active baths, C Wang and HY Jiang, JOURNAL OF CHEMICAL PHYSICS, 152 (2020). (DOI: 10.1063/5.0005313) abstract

The non-classical kinetics and the mutual information of polymer loop formation, YR Lee and S Kwon and BJ Sung, JOURNAL OF CHEMICAL PHYSICS, 152, 184905 (2020). (DOI: 10.1063/5.0005453) abstract

Interaction potentials for modelling GaN precipitation and solid state polymorphism, T Wonglakhon and D Zahn, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 205401 (2020). (DOI: 10.1088/1361-648X/ab6cbe) abstract

Collective behaviour of a glass-forming film of pure aluminium, DI Fleita and GE Norman and VV Pisarev, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 214009 (2020). (DOI: 10.1088/1361-648X/ab7133) abstract

Steady state dynamic dependence between local mobility and non-affine fluctuations in two-dimensional aggregates, T Das and MM Bandi, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 214004 (2020). (DOI: 10.1088/1361-648X/ab6e94) abstract

Ab initio molecular dynamics and high-dimensional neural network potential study of VZrNbHfTa melt, IA Balyakin and AA Yuryev and BR Gelchinski and AA Rempel, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 214006 (2020). (DOI: 10.1088/1361-648X/ab6f87) abstract

Efficiency of Electropumping in Nanochannels, D Ostler and SK Kannam and F Frascoli and PJ Daivis and BD Todd, NANO LETTERS, 20, 3396-3402 (2020). (DOI: 10.1021/acs.nanolett.0c00308) abstract

Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular- Dynamics Simulations, A Weerasinghe and BD Wirth and D Maroudas, ACS APPLIED MATERIALS & INTERFACES, 12, 22287-22297 (2020). (DOI: 10.1021/acsami.0c01381) abstract

Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study, YX Xu and HJ Zhu and M Wang and JB Xu and C Yang, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 9215-9222 (2020). (DOI: 10.1021/acs.iecr.0c00362) abstract

Effects of void shape and orientation on the elastoplastic properties of spheroidally voided single-crystal and nanotwinned copper, B Li and CW Mi, PHILOSOPHICAL MAGAZINE, 100, 2291-2319 (2020). (DOI: 10.1080/14786435.2020.1764655) abstract

Atomic picture of crack propagation in Li2O-2SiO(2) glass-ceramics revealed by molecular dynamics simulations, BH Deng and JT Harris and J Luo, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4304-4312 (2020). (DOI: 10.1111/jace.17183) abstract

Mechanical properties of CNT-reinforced Ni3Al composites: the role of chirality, temperature, and volume fraction, ZW Wang and F Yang and J Shang and N Wei and LZ Kou and C Li, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 205301 (2020). (DOI: 10.1088/1361-648X/ab6b8d) abstract

Surface Coating Structure and Its Interaction with Cytochrome c in EG(6)-Coated Nanoparticles Varies with Surface Curvature, CA Daly and C Allen and N Rozanov and G Chong and ES Melby and TR Kuech and SE Lohse and CJ Murphy and JA Pedersen and R Hernandez, LANGMUIR, 36, 5030-5039 (2020). (DOI: 10.1021/acs.langmuir.0c00681) abstract

Dynamics of Neutral and Charged Nanodiamonds in Aqueous Media Confined between Gold Surfaces under Normal and Shear Loading, LL Su and J Krim and DW Brenner, ACS OMEGA, 5, 10349-10358 (2020). (DOI: 10.1021/acsomega.0c00073) abstract

Gauge Fixing for Heat-Transport Simulations, A Marcolongo and L Ercole and S Baroni, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3352-3362 (2020). (DOI: 10.1021/acs.jctc.9b01174) abstract

Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids, C Scherer and R Scheid and D Andrienko and T Bereau, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 3194-3204 (2020). (DOI: 10.1021/acs.jctc.9b01256) abstract

Lithium Ion Conduction in Cathode Coating Materials from On-the Fly Machine Learning, CH Wang and K Aoyagi and P Wisesa and T Mueller, CHEMISTRY OF MATERIALS, 32, 3741-3752 (2020). (DOI: 10.1021/acs.chemmater.9b04663) abstract

Dispersion of Nafion lonomer Aggregates in 1-Propanol/Water Solutions: Effects of lonomer Concentration, Alcohol Content, and Salt Addition, T Mabuchi and SF Huang and T Tokumasu, MACROMOLECULES, 53, 3273-3283 (2020). (DOI: 10.1021/acs.macromol.9b02725) abstract

Coalescence of martensite under uniaxial tension of iron crystallites by atomistic simulations, XQ Ou and J Sietsma and MJ Santofimia, MATERIALS SCIENCE AND TECHNOLOGY, 36, 1191-1199 (2020). (DOI: 10.1080/02670836.2020.1762301) abstract

Nonequilibrium Strategy for Fast Target Search on the Genome, F Cagnetta and D Michieletto and D Marenduzzo, PHYSICAL REVIEW LETTERS, 124, 198101 (2020). (DOI: 10.1103/PhysRevLett.124.198101) abstract

Multilayer Structures of Graphene and Pt Nanoparticles: A Multiscale Computational Study, S Nasiri and C Greff and K Wang and MJ Yang and QQ Li and P Moretti and M Zaiser, ADVANCED ENGINEERING MATERIALS, 22, 2000207 (2020). (DOI: 10.1002/adem.202000207) abstract

Crumpling-origami transition for twisting cylindrical shells, LM Wang and ST Tsai and CY Lee and PY Hsiao and JW Deng and HCF Chiang and YC Fei and TM Hong, PHYSICAL REVIEW E, 101, 053001 (2020). (DOI: 10.1103/PhysRevE.101.053001) abstract

Coarse-Grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes, CE Gallops and JD Ziebarth and YM Wang, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000015 (2020). (DOI: 10.1002/mats.202000015) abstract

Motion Characteristics of < c plus a > Edge Dislocation on the Second- Order Pyramidal Plane in Magnesium Simulated by Molecular Dynamics, ML Li and SY Li, ACTA METALLURGICA SINICA, 56, 795-800 (2020). (DOI: 10.11900/0412.1961.2019.00305) abstract

Enhanced mechanical properties of 4H-SiC by epitaxial carbon films obtained from bilayer graphene, KX Lin and DS Li and SL Song and ZG Ye and WG Jiang and QH Qin, NANOTECHNOLOGY, 31, 195702 (2020). (DOI: 10.1088/1361-6528/ab6d9e) abstract

Glass transition temperature of a polymer thin film: Statistical and fitting uncertainties, D McKechnie and J Cree and D Wadkin-Snaith and K Johnston, POLYMER, 195, 122433 (2020). (DOI: 10.1016/j.polymer.2020.122433) abstract

Molecular dynamics simulations of nucleation details in stretched polyethylene, ZF Liu and ZP Zhou and YQ Ming and SH Zhang and TF Hao and YJ Nie, POLYMER, 195, 122442 (2020). (DOI: 10.1016/j.polymer.2020.122442) abstract

An atomistically-informed multiplicative hyper-elasto-plasticity-damage model for high-pressure induced densification of silica glass, WT Xu and Y Jiao and J Fish, COMPUTATIONAL MECHANICS, 66, 155-187 (2020). (DOI: 10.1007/s00466-020-01846-w) abstract

Coordinate transformation methodology for simulating quasistatic elastoplastic solids, NM Boffi and CH Rycroft, PHYSICAL REVIEW E, 101, 053304 (2020). (DOI: 10.1103/PhysRevE.101.053304) abstract

Homogeneous Ice Nucleation Under Shear, S Luo and J Wang and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3701-3708 (2020). (DOI: 10.1021/acs.jpcb.9b11209) abstract

Transpiration Mechanism in Confined Nanopores, A Zou and M Gupta and SC Maroo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 3637-3641 (2020). (DOI: 10.1021/acs.jpclett.0c00798) abstract

Understanding the Stability of Hollow Nanoparticles with Polycrystalline Shells, FJ Valencia and M Ramirez and A Varas and J Rogan, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 10143-10149 (2020). (DOI: 10.1021/acs.jpcc.0c00258) abstract

Multiscale Modeling to Predict the Hydrophobicity of an Experimentally Designed Coating, S Chen and JHR Yune and ZQ Zhang and ZG Liu and N Sridhar and LYL Wu and SY Chng and J Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9866-9875 (2020). (DOI: 10.1021/acs.jpcc.9b11884) abstract

Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces, JP Ewen and CA Latorre and C Gattinoni and A Khajeh and JD Moore and JE Remias and A Martini and D Dini, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9852-9865 (2020). (DOI: 10.1021/acs.jpcc.9b11787) abstract

Molecular dynamics investigation on the nano-mechanical behaviour of C-60 fullerene and its crystallized structure, KJ Seo and DE Kim, NANOSCALE, 12, 9849-9858 (2020). (DOI: 10.1039/d0nr00584c) abstract

Electrocaloric effects in monolayer germanium sulfide: A study by molecular dynamics simulations and thermodynamic analyses, J Zhang, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5139007) abstract

Surface-topology-controlled mechanical characteristics of triply periodic carbon Schwarzite foams, H Gong and JJ Liu and K Xu and JY Wu and Y Li, SOFT MATTER, 16, 4324-4338 (2020). (DOI: 10.1039/d0sm00136h) abstract

Systematic approach for wettability prediction using molecular dynamics simulations, A Jarray and H Wijshoff and JA Luiken and WK den Otter, SOFT MATTER, 16, 4299-4310 (2020). (DOI: 10.1039/d0sm00197j) abstract

Geometry underlies the mechanical stiffening and softening of an indented floating film, MM Ripp and V Demery and T Zhang and JD Paulsen, SOFT MATTER, 16, 4121-4130 (2020). (DOI: 10.1039/d0sm00250j) abstract

Boosting the hole transport of conductive polymers by regulating the ion ratio in ionic liquid additives, WL Ding and ZZ Sun and XL Peng and CL Wang and YQ Zhang and HY He and SJ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 9796-9807 (2020). (DOI: 10.1039/d0cp01164a) abstract

Tunable interaction potentials and morphology of polymer-nanoparticle blends, M Pasquini and G Raos, JOURNAL OF CHEMICAL PHYSICS, 152, 174902 (2020). (DOI: 10.1063/5.0004437) abstract

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality, B Hirshberg and M Invernizzi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 152, 171102 (2020). (DOI: 10.1063/5.0008720) abstract

Non-local viscosity from the Green-Kubo formula, D Duque-Zumajo and JA de la Torre and P Espanol, JOURNAL OF CHEMICAL PHYSICS, 152, 174108 (2020). (DOI: 10.1063/5.0006212) abstract

Mean force kinetic theory applied to self-diffusion in supercritical Lennard-Jones fluids, B Scheiner and SD Baalrud, JOURNAL OF CHEMICAL PHYSICS, 152, 174102 (2020). (DOI: 10.1063/5.0005435) abstract

Role of Symmetry, Geometry, and Termination Chemistry on Misfit Dislocation Patterns at Semicoherent Heterointerfaces, G Pilania and PP Dholabhai and BP Uberuaga, MATTER, 2, 1324-1337 (2020). (DOI: 10.1016/j.matt.2020.03.009) abstract

Transferable Anisotropic United-Atom Mie (TAMie) Force Field: Transport Properties from Equilibrium Molecular Dynamic Simulations, M Fischer and G Bauer and J Gross, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 8855-8869 (2020). (DOI: 10.1021/acs.iecr.0c00848) abstract

Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained model, B Li and AQ Lei and QB Chen and CH Wong, JOURNAL OF MOLECULAR MODELING, 26 (2020). (DOI: 10.1007/s00894-020-04373-w) abstract

Electronic, dielectric, and optical properties of two-dimensional and bulk ice: A multiscale simulation study, S Ghasemi and M Alihosseini and F Peymanirad and H Jalali and SA Ketabi and F Khoeini and M Neek- Amal, PHYSICAL REVIEW B, 101, 184202 (2020). (DOI: 10.1103/PhysRevB.101.184202) abstract

Possible role of grain-boundary and dislocation structure for the magnetic-flux trapping behavior of niobium: A first-principles study, P Garg and C Muhich and LD Cooley and TR Bieler and KN Solanki, PHYSICAL REVIEW B, 101, 184102 (2020). (DOI: 10.1103/PhysRevB.101.184102) abstract

Reverse osmotic characteristics and mechanism of hydrogenated porous graphene, ZQ Zhang and FS Yu and Z Liu and FJ Zhang and GG Cheng, ACTA PHYSICA SINICA, 69, 098201 (2020). (DOI: 10.7498/aps.69.20191761) abstract

Post-processing and visualization of large-scale DEM simulation data with the open-source VELaSSCo platform, JP Morrissey and P Totoo and KJ Hanley and SA Papanicolopulos and JY Ooi and IC Gonzalez and B Raffin and S Mostajabodaveh and T Gierlinger, SIMULATION-TRANSACTIONS OF THE SOCIETY FOR MODELING AND SIMULATION INTERNATIONAL, 96, 567-581 (2020). (DOI: 10.1177/0037549720906465) abstract

Predicting synthesizable multi-functional edge reconstructions in two- dimensional transition metal dichalcogenides, GX Hu and V Fung and XH Sang and RR Unocic and P Ganesh, NPJ COMPUTATIONAL MATERIALS, 6, 44 (2020). (DOI: 10.1038/s41524-020-0327-4) abstract

Chromatin and Cytoskeletal Tethering Determine Nuclear Morphology in Progerin-Expressing Cells, MC Lionetti and S Bonfanti and MR Fumagalli and Z Budrikis and F Font-Clos and G Costantini and O Chepizhko and S Zapperi and CAM La Porta, BIOPHYSICAL JOURNAL, 118, 2319-2332 (2020). (DOI: 10.1016/j.bpj.2020.04.001) abstract

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Correlation for self-diffusion coefficients of H-2, CH4, CO, O-2 and CO2 in supercritical water from molecular dynamics simulation, X Zhao and H Jin, APPLIED THERMAL ENGINEERING, 171, 114941 (2020). (DOI: 10.1016/j.applthermaleng.2020.114941) abstract

Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition, XY Dou and YX Chen and YS Han, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 592, 124574 (2020). (DOI: 10.1016/j.colsurfa.2020.124574) abstract

Highly Stretchable Polymers: Mechanical Properties Improvement by Balancing Intra- and Intermolecular Interactions, O Galant and S Bae and MN Silberstein and CE Diesendruck, ADVANCED FUNCTIONAL MATERIALS, 30, 1901806 (2020). (DOI: 10.1002/adfm.201901806) abstract

Ion Dynamics of Water-in-Salt Electrolyte with Organic Solvents in Nanoporous Supercapacitor Electrodes, CW Li and Z Bo and HC Yang and JY Yang and J Kong and SH Wu and JH Yan and KF Cen and K Ostrikov, CHEMELECTROCHEM, 7, 2048-2054 (2020). (DOI: 10.1002/celc.202000101) abstract

Oscillatory instabilities in three-dimensional frictional granular matter, S Bonfanti and J Chattoraj and R Guerra and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 101, 052902 (2020). (DOI: 10.1103/PhysRevE.101.052902) abstract

Mechanism of collective interstitial ordering in Fe-C alloys, X Zhang and HC Wang and T Hickel and J Rogal and YJ Li and J Neugebauer, NATURE MATERIALS, 19, 849-+ (2020). (DOI: 10.1038/s41563-020-0677-9) abstract

Calculation of liquidus curve in phase diagram LiCl-KCl by molecular dynamics simulation, MA Kobelev and AS Tatarinov and DO Zakiryanov and NK Tkachev, PHASE TRANSITIONS, 93, 504-508 (2020). (DOI: 10.1080/01411594.2020.1758318) abstract

Understanding the effect of functionalization in CNT-epoxy nanocomposite from molecular level, W Jian and D Lau, COMPOSITES SCIENCE AND TECHNOLOGY, 191, 108076 (2020). (DOI: 10.1016/j.compscitech.2020.108076) abstract

Structural evaluation and deformation features of polycrystalline BCC Fe with carbides during creep process, KM Wang and HY Jing and LY Xu and YD Han and L Zhao, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY- JMR&T, 9, 2969-2982 (2020). (DOI: 10.1016/j.jmrt.2020.01.047) abstract

Carbon Nanotubes and Short Cytosine-Rich Telomeric DNA Oligomeres as Platforms for Controlled Release of Doxorubicin-A Molecular Dynamics Study, P Wolski and K Nieszporek and T Panczyk, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 21 (2020). (DOI: 10.3390/ijms21103619) abstract

Effect of Twin Boundary Motion and Dislocation-Twin Interaction on Mechanical Behavior in Fcc Metals, JR Mianroodi and B Svendsen, MATERIALS, 13, 2238 (2020). (DOI: 10.3390/ma13102238) abstract

Analogous Diamondene Nanotube Structure Prediction Based on Molecular Dynamics and First-Principle Calculations, X Zhou and HF Cai and CW Hu and J Shi and ZL Li and K Cai, NANOMATERIALS, 10, 846 (2020). (DOI: 10.3390/nano10050846) abstract

Local Structure and Magnetism of Fe2O3 Maghemite Nanocrystals: The Role of Crystal Dimension, M Coduri and P Masala and L Del Bianco and F Spizzo and D Ceresoli and C Castellano and S Cappelli and C Oliva and S Checchia and M Allieta and DV Szabo and S Schlabach and M Hagelstein and C Ferrero and M Scavini, NANOMATERIALS, 10, 867 (2020). (DOI: 10.3390/nano10050867) abstract

Plasticity through De-Twinning in Twinned BCC Nanowires, G Sainath and S Goyal and A Nagesha, CRYSTALS, 10, 366 (2020). (DOI: 10.3390/cryst10050366) abstract

Thermal Conductivity of Polyisoprene and Polybutadiene from Molecular Dynamics Simulations and Transient Measurements, A Vasilev and T Lorenz and C Breitkopf, POLYMERS, 12, 1081 (2020). (DOI: 10.3390/polym12051081) abstract

Interacting Ru(bpy)(3)(2+) Dye Molecules and TiO2 Semiconductor in Dye- Sensitized Solar Cells, S Putthikorn and T Tran-Duc and N Thamwattana and JM Hill and D Baowan, MATHEMATICS, 8, 841 (2020). (DOI: 10.3390/math8050841) abstract

Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior Contributions, Y Song and MJ Wei and F Xu and Y Wang, ENGINEERING, 6, 577-584 (2020). (DOI: 10.1016/j.eng.2020.03.008) abstract

Phase separation and super diffusion of binary mixtures of active and passive particles, Y Wang and ZL Shen and YQ Xia and GQ Feng and WD Tian, CHINESE PHYSICS B, 29, 053103 (2020). (DOI: 10.1088/1674-1056/ab81f4) abstract

All-Natural, Degradable, Rolled-Up Straws Based on Cellulose Micro- and Nano-Hybrid Fibers, XZ Wang and ZQ Pang and CJ Chen and QQ Xia and YB Zhou and SS Jing and RL Wang and U Ray and WT Gan and CR Li and GG Chen and B Foster and T Li and LB Hu, ADVANCED FUNCTIONAL MATERIALS, 30, 1910417 (2020). (DOI: 10.1002/adfm.201910417) abstract

Molecular simulation of nanocolloid rheology: Viscosity, viscoelasticity, and time-concentration superposition, DS Devarajan and P Nourian and GB McKenna and R Khare, JOURNAL OF RHEOLOGY, 64, 529-543 (2020). (DOI: 10.1122/1.5125142) abstract

Molecular Dynamics Simulations of Deformation Mechanisms in the Mechanical Response of Nanoporous Gold, MN Esfahani and M Jabbari, MATERIALS, 13, 2071 (2020). (DOI: 10.3390/ma13092071) abstract

Controlling Ionomer Film Morphology through Altering Pt Catalyst Surface Properties for Polymer Electrolyte Membrane Fuel Cells, JH Lee and G Doo and SH Kwon and H Kang and S Choi and SD Yim and HT Kim and SG Lee, ACS APPLIED POLYMER MATERIALS, 2, 1807-1818 (2020). (DOI: 10.1021/acsapm.0c00042) abstract

Atomistic simulations of the tensile behavior of graphene fibers, L Zhong and HJ Gao and XY Li, EXTREME MECHANICS LETTERS, 37, 100699 (2020). (DOI: 10.1016/j.eml.2020.100699) abstract

Surface composition and ordering of binary nanoparticle mixtures in spherical confinement, TE Gartner and CM Heil and A Jayaraman, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 864-875 (2020). (DOI: 10.1039/c9me00185a) abstract

Bidirectional regulation of configuration of the carbon nanotube containing a water droplet, F Wang and ZZ Cui and DC Li and BH Ji, NANOTECHNOLOGY, 31, 295603 (2020). (DOI: 10.1088/1361-6528/ab8519) abstract

Fluorinated graphene nanoparticles with 1-3 nm electrically active graphene quantum dots, NA Nebogatikova and IV Antonova and AI Ivanov and VA Demin and DG Kvashnin and A Olejniczak and AK Gutakovskii and KA Kornieieva and PLJ Renault and VA Skuratov and LA Chernozatonskii, NANOTECHNOLOGY, 31, 295602 (2020). (DOI: 10.1088/1361-6528/ab83b8) abstract

The interaction of nanoparticulate Fe2O3 in the sintering process: A molecular dynamics simulation, ZJ Liu and Q Cheng and KJ Li and YZ Wang and JL Zhang, POWDER TECHNOLOGY, 367, 97-104 (2020). (DOI: 10.1016/j.powtec.2020.03.043) abstract

Tunable solidification of cornstarch under impact: How to make someone walking on cornstarch sink, R Niu and M Ramaswamy and C Ness and A Shetty and I Cohen, SCIENCE ADVANCES, 6, eaay6661 (2020). (DOI: 10.1126/sciadv.aay6661) abstract

Full strain tensor measurements with X-ray diffraction and strain field mapping: a simulation study, MX Tang and JW Huang and YY Zhang and SN Luo, JOURNAL OF SYNCHROTRON RADIATION, 27, 646-652 (2020). (DOI: 10.1107/S1600577520003926) abstract

Energy dissipation in soil samples during cyclic triaxial simulations, J Keishing and X Huang and KJ Hanley, COMPUTERS AND GEOTECHNICS, 121, 103481 (2020). (DOI: 10.1016/j.compgeo.2020.103481) abstract

Genetic algorithm-driven discovery of unexpected thermal conductivity enhancement by disorder, H Wei and H Bao and XL Ruan, NANO ENERGY, 71, 104619 (2020). (DOI: 10.1016/j.nanoen.2020.104619) abstract

Materials informatics approach for design of Si/Ge layered nanostructures with low thermal conductivity, N Takahashi and Y Liu and C Kaneta, JAPANESE JOURNAL OF APPLIED PHYSICS, 59, 051005 (2020). (DOI: 10.35848/1347-4065/ab8700) abstract

Nanoscale flaw tolerance behaviour of polycrystalline tetragonal zirconia nanopillars, N Zhang and MA Zaeem, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 173, 105405 (2020). (DOI: 10.1016/j.ijmecsci.2019.105405) abstract

Molecular dynamic simulation of thermal transport in monolayer C3BxN1-x alloy, BW Yang and D Han and XY Wang and SQ Hu and Q Xin and BY Cao and GM Xin, NANOTECHNOLOGY, 31, 185404 (2020). (DOI: 10.1088/1361-6528/ab6d23) abstract

The effect of Zr on precipitation in oxide dispersion strengthened FeCrAl alloys, XY Zhu and HF Gong and YF Zhao and DY Lin and GM Han and T Liu and HF Song, JOURNAL OF NUCLEAR MATERIALS, 533, 152080 (2020). (DOI: 10.1016/j.jnucmat.2020.152105) abstract

The interstitial emission mechanism in a vanadium -based alloy, XT Li and XZ Tang and Y Fan and YF Guo, JOURNAL OF NUCLEAR MATERIALS, 533, 152121 (2020). (DOI: 10.1016/j.jnucmat.2020.152121) abstract

Thermal and mechanical properties of U3Si2: A combined ab-initio and molecular dynamics study, TP Kaloni and E Torres, JOURNAL OF NUCLEAR MATERIALS, 533, 152090 (2020). (DOI: 10.1016/j.jnucmat.2020.152090) abstract

Plastic deformation of bi-crystalline Zr-ZrH2, H Ghaffarian and DC Jang, JOURNAL OF NUCLEAR MATERIALS, 533, 152111 (2020). (DOI: 10.1016/j.jnucmat.2020.152111) abstract

A threshold density of helium bubbles induces a ductile -to -brittle transition at a grain boundary in nickel, MJ Demkowicz, JOURNAL OF NUCLEAR MATERIALS, 533, 152118 (2020). (DOI: 10.1016/j.jnucmat.2020.152118) abstract

Nanobubbles diffusion in bcc uranium: Theory and atomistic modelling, A Antropov and V Stegailov, JOURNAL OF NUCLEAR MATERIALS, 533, 152110 (2020). (DOI: 10.1016/j.jnucmat.2020.152110) abstract

Plasticity of borosilicate glasses under uniaxial tension, KH Lee and YJ Yang and LF Ding and B Ziebarth and MJ Davis and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4295-4303 (2020). (DOI: 10.1111/jace.17163) abstract

Continuous preparation and formation mechanism of few-layer graphene by gliding arc plasma, RP Zhong and RY Hong, CHEMICAL ENGINEERING JOURNAL, 387, 124102 (2020). (DOI: 10.1016/j.cej.2020.124102) abstract

Effects of temperature and strain rate on plastic deformation mechanisms of nanocrystalline high-entropy alloys, L Li and HT Chen and QH Fang and J Li and F Liu and Y Liu and PK Liaw, INTERMETALLICS, 120, 106741 (2020). (DOI: 10.1016/j.intermet.2020.106741) abstract

Si-doped graphene in geopolymer: Its interfacial chemical bonding, structure evolution and ultrastrong reinforcing ability, LW Zhang and MF Kai and XH Chen, CEMENT & CONCRETE COMPOSITES, 109, 103522 (2020). (DOI: 10.1016/j.cemconcomp.2020.103522) abstract

Thermal conductivity of confined-water in graphene nanochannels, ZX Zhao and CZ Sun and RF Zhou, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 152, 119502 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119502) abstract

Interfacial thermal transport properties of polyurethane/carbon nanotube hybrid composites, L Qiu and N Zhu and YH Feng and XX Zhang and XT Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 152, 119565 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119565) abstract

Metallic glass instability induced by the continuous dislocation absorption at an amorphous/crystalline interface, T Phan and J Rigelesaiyin and YP Chen and A Bastawros and LM Xiong, ACTA MATERIALIA, 189, 10-24 (2020). (DOI: 10.1016/j.actamat.2020.02.038) abstract

Thermal-pressure treatment for tuning the atomic structure of metallic glass Cu-Zr, MZ Wang and HS Liu and JY Li and Q Jiang and WM Yang and CG Tang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 535, 119963 (2020). (DOI: 10.1016/j.jnoncrysol.2020.119963) abstract

Relating the strength of graphene/metal composites to the graphene orientation and position, F Shuang and KE Aifantis, SCRIPTA MATERIALIA, 181, 70-75 (2020). (DOI: 10.1016/j.scriptamat.2020.02.014) abstract

Atomic-scale properties of jogs along 1/2 < 110 >(1)over-bar10 edge dislocations in MgO, JH Zhai and P Hirel and P Carrez, SCRIPTA MATERIALIA, 181, 66-69 (2020). (DOI: 10.1016/j.scriptamat.2020.02.013) abstract

Revealing a hidden dynamic signature of the non-Arrhenius crossover in metallic glass-forming liquids, NN Ren and LN Hu and LJ Wang and PF Guan, SCRIPTA MATERIALIA, 181, 43-47 (2020). (DOI: 10.1016/j.scriptamat.2020.02.012) abstract

The local slip length and flow fields over nanostructured superhydrophobic surfaces, LY Bao and NV Priezjev and HB Hu, INTERNATIONAL JOURNAL OF MULTIPHASE FLOW, 126, 103258 (2020). (DOI: 10.1016/j.ijmultiphaseflow.2020.103258) abstract

Atomic-level insights into nano-salt droplets wetting on the MgO surface using molecular dynamics simulations, X Li and C Zhang and JS Wang and HB Huang and S Wang, CORROSION SCIENCE, 167, 108549 (2020). (DOI: 10.1016/j.corsci.2020.108549) abstract

Molecular simulations of oil adsorption and transport behavior in inorganic shale, HG Sui and FY Zhang and ZQ Wang and DS Wang and YD Wang, JOURNAL OF MOLECULAR LIQUIDS, 305, 112745 (2020). (DOI: 10.1016/j.molliq.2020.112745) abstract

Study on the effect of foreign particle on bubble nucleation by using molecular dynamics simulation, YJ Chen and B Yu and Y Zou and BN Chen and WQ Tao, JOURNAL OF MOLECULAR LIQUIDS, 305, 112876 (2020). (DOI: 10.1016/j.molliq.2020.112876) abstract

Graphene-boundary strengthening mechanism in Cu/graphene nanocomposites: A molecular dynamics simulation, S Zhang and P Huang and F Wang, MATERIALS & DESIGN, 190, 108555 (2020). (DOI: 10.1016/j.matdes.2020.108555) abstract

SAMPL6 host-guest binding affinities and binding poses from spherical- coordinates-biased simulations, ZX Sun and QL He and X Li and ZD Zhu, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 34, 589-600 (2020). (DOI: 10.1007/s10822-020-00294-1) abstract

Mirrored continuum and molecular scale simulations of deflagration in a nano-slab of HMX, K Lee and K Joshi and S Chaudhuri and DS Stewart, COMBUSTION AND FLAME, 215, 352-363 (2020). (DOI: 10.1016/j.combustflame.2020.01.043) abstract

Nonlinear fracture of two-dimensional transition metal carbides (MXenes), CJ Wei and CL Wu, ENGINEERING FRACTURE MECHANICS, 230, 106978 (2020). (DOI: 10.1016/j.engfracmech.2020.106978) abstract

A consistent parallel isotropic unstructured mesh generation method based on multi-phase SPH, Z Ji and L Fu and XY Hu and N Adams, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 363, 112881 (2020). (DOI: 10.1016/j.cma.2020.112881) abstract

Calculation of the thermal conductivity of human serum albumin (HSA) with equilibrium/non-equilibrium molecular dynamics approaches, AZ Ashkezari and NA Jolfaei and NA Jolfaei and M Hekmatifar and D Toghraie and R Sabetvand and S Rostami, COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE, 188, 105256 (2020). (DOI: 10.1016/j.cmpb.2019.105256) abstract

Thermal conductivity of graphene polymorphs and compounds: From C3N to graphdiyne lattices, SM Hatam-Lee and A Rajabpour and S Volz, CARBON, 161, 816-826 (2020). (DOI: 10.1016/j.carbon.2020.02.007) abstract

Single layer diamond - A new ultrathin 2D carbon nanostructure for mechanical resonator, ZQ Zheng and HF Zhan and YH Nie and X Xu and DC Qi and YT Gu, CARBON, 161, 809-815 (2020). (DOI: 10.1016/j.carbon.2020.02.017) abstract

Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study, HK Dong and ZY Fan and P Qian and T Ala-Nissila and YJ Su, CARBON, 161, 800-808 (2020). (DOI: 10.1016/j.carbon.2020.01.114) abstract

Carbon nanotube-geopolymer nanocomposites: A molecular dynamics study of the influence of interfacial chemical bonding upon the structural and mechanical properties, MF Kai and LW Zhang and KM Liew, CARBON, 161, 772-783 (2020). (DOI: 10.1016/j.carbon.2020.02.014) abstract

The transition from an inverse pseudo Hall-Petch to a pseudo Hall-Petch behavior in nanocrystalline graphene, J Han, CARBON, 161, 542-549 (2020). (DOI: 10.1016/j.carbon.2020.01.107) abstract

Fast atom effect on helium gas/graphite interfacial energy transfer, L Zhang and ZR Song and BX Zhao and E Villarreal and H Ban, CARBON, 161, 206-218 (2020). (DOI: 10.1016/j.carbon.2020.01.058) abstract

Investigating the potentialities of Ni3Al alloy formation on Ni substrates: Molecular dynamics simulation, H El Azrak and A Hassani and K Sbiaai and A Hasnaoui, JOURNAL OF CRYSTAL GROWTH, 537, 125607 (2020). (DOI: 10.1016/j.jcrysgro.2020.125607) abstract

Size-dependent formation and thermal stability of high-order twins in hierarchical nanotwinned metals, LG Sun and DF Li and LL Zhu and HH Ruan and J Lu, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102685 (2020). (DOI: 10.1016/j.ijplas.2020.102685) abstract

Prediction of the shear strength of aluminum with 0 phase inclusions based on precipitate statistics, dislocation and molecular dynamics, VS Krasnikov and AE Mayer and VV Pogorelko, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102672 (2020). (DOI: 10.1016/j.ijplas.2020.102672) abstract

Quantifying the dynamics of dislocation kinks in iron and tungsten through atomistic simulations, R Ji and T Phan and H Chen and LM Xiong, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102675 (2020). (DOI: 10.1016/j.ijplas.2020.102675) abstract

Shock wave compression behavior and dislocation density evolution in Al microstructures at the atomic scales and the mesoscales, G Agarwal and RR Valisetty and AM Dongare, INTERNATIONAL JOURNAL OF PLASTICITY, 128, 102678 (2020). (DOI: 10.1016/j.ijplas.2020.102678) abstract

A modified model for estimating excess adsorption of methane in moist nanoporous silica, DB Wang and L Wang and L Zhang and CH Cai and N Li and ML Yang, CHEMICAL PHYSICS, 533, 110740 (2020). (DOI: 10.1016/j.chemphys.2020.110740) abstract

Electric double-layer of emimDCA ionic liquid at heterogeneous interface of TiO2/C composite: From simulation to experiment, JB Zhu and LH Lu and LL Shi and ZY Dai and W Zhuang and ZS Weng, ELECTROCHIMICA ACTA, 341, 135981 (2020). (DOI: 10.1016/j.electacta.2020.135981) abstract

Orientation measurements of clay minerals by polarized attenuated total reflection infrared spectroscopy, B Gregoire and B Dazas and F Hubert and E Tertre and E Ferrage and L Grasset and S Petit, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 567, 274-284 (2020). (DOI: 10.1016/j.jcis.2020.02.021) abstract

Molecular dynamics simulations of the mechanical properties of two new types of graphyne nanotubes: alpha-graphyne and alpha 2-graphyne nanotubes, H Pourmirzaagha and AY Sendi and S Rouhi, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114044 (2020). (DOI: 10.1016/j.physe.2020.114044) abstract

Melting of two-dimensional perfect crystalline and polycrystalline germanene, NH Giang and VV Hoang and TTT Hanh, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114021 (2020). (DOI: 10.1016/j.physe.2020.114021) abstract

Molecular dynamics investigation of the mechanical properties of two different graphyne allotropes: alpha-graphyne and alpha(2)-graphyne, SN Jafari and Y Hakimi and S Rouhi, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114022 (2020). (DOI: 10.1016/j.physe.2020.114022) abstract

Elucidating the guest disorder in structure II argon hydrate - A neutron diffraction isotopic substitution study, PHBB Carvalho and A Mace and O Andersson and CA Tulk and J Molaison and U Haussermann, JOURNAL OF SOLID STATE CHEMISTRY, 285, 121220 (2020). (DOI: 10.1016/j.jssc.2020.121220) abstract

Atomistic study of < 1 (2)over-bar 1 0 >-oriented interfacial crack behaviors in Mg bicrystal, Q Zu and HX Gong and S Liu and SQ Liu, MATERIALS LETTERS, 266, 127493 (2020). (DOI: 10.1016/j.matlet.2020.127493) abstract

Friction properties of carbon nanoparticles (nanodiamond and nanoscroll) confined between DLC and a-SiO2 surfaces, WL Zhao and FL Duan, TRIBOLOGY INTERNATIONAL, 145, 106153 (2020). (DOI: 10.1016/j.triboint.2019.106153) abstract

Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites, Y Zhao and FQ Zhao and SY Xu and XH Ju, COMPUTATIONAL MATERIALS SCIENCE, 177, 109556 (2020). (DOI: 10.1016/j.commatsci.2020.109556) abstract

Layer thickness effects on the strengthening and toughening mechanisms in metallic glass-graphene nanolaminates, ZC Xie and WR Jian and ZH Wang and XQ Zhang and XH Yao, COMPUTATIONAL MATERIALS SCIENCE, 177, 109536 (2020). (DOI: 10.1016/j.commatsci.2020.109536) abstract

An atomistic view of heat propagation from graphene to polyether ether ketone (PEEK), T Tsafack and SF Bartolucci and JA Maurer, COMPUTATIONAL MATERIALS SCIENCE, 177, 109590 (2020). (DOI: 10.1016/j.commatsci.2020.109590) abstract

A comparative analysis of the phonon properties in UO2 using the Boltzmann transport equation coupled with DFT plus U and empirical potentials, E Torres and I CheikNjifon and TP Kaloni and J Pencer, COMPUTATIONAL MATERIALS SCIENCE, 177, 109594 (2020). (DOI: 10.1016/j.commatsci.2020.109594) abstract

Shock waves in graphene and boron nitride, IA Shepelev and AP Chetverikov and SV Dmitriev and EA Korznikova, COMPUTATIONAL MATERIALS SCIENCE, 177, 109549 (2020). (DOI: 10.1016/j.commatsci.2020.109549) abstract

Molecular dynamics simulations of radiation damage generation and dislocation loop evolution in Ni and binary Ni-based alloys, C Shan and L Lang and TF Yang and YP Lin and F Gao and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 177, 109555 (2020). (DOI: 10.1016/j.commatsci.2020.109555) abstract

Tensile strength and failure mechanism of hcp zirconium nanowires: Effect of diameter, temperature and strain rate, V Guder and S Sengul, COMPUTATIONAL MATERIALS SCIENCE, 177, 109551 (2020). (DOI: 10.1016/j.commatsci.2020.109551) abstract

Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics, S Fukuhara and KM Bal and EC Neyts and Y Shibuta, COMPUTATIONAL MATERIALS SCIENCE, 177, 109581 (2020). (DOI: 10.1016/j.commatsci.2020.109581) abstract

Structural characteristics, diffusion mechanism and mechanical behaviour of cathode catalyst layer, C Feng and Y Li and K Song and PF He, COMPUTATIONAL MATERIALS SCIENCE, 177, 109572 (2020). (DOI: 10.1016/j.commatsci.2020.109572) abstract

Interface dominated deformation mechanisms in two-phase fcc/B2 nanostructures: Nishiyama-Wasserman vs. Kurdjumov-Sachs interfaces, D Choudhuri and A CampBell, COMPUTATIONAL MATERIALS SCIENCE, 177, 109577 (2020). (DOI: 10.1016/j.commatsci.2020.109577) abstract

The effect of rhenium on the diffusion of small interstitial clusters in tungsten, N Castin and P Dwivedi and L Messina and A Bakaev and D Terentyev and G Bonny, COMPUTATIONAL MATERIALS SCIENCE, 177, 109580 (2020). (DOI: 10.1016/j.commatsci.2020.109580) abstract

Oil displacement by supercritical CO2 in a water cut dead-end pore: Molecular dynamics simulation, YL Luan and B Liu and P Hao and KY Zhan and JL Liu, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 188, 106899 (2020). (DOI: 10.1016/j.petrol.2019.106899) abstract

A molecular dynamics study of lubricating mechanism of graphene nanoflakes embedded in Cu-based nanocomposite, J Zhang and Q Xu and L Gao and TB Ma and M Qiu and YZ Hu and H Wang and JB Luo, APPLIED SURFACE SCIENCE, 511, 145620 (2020). (DOI: 10.1016/j.apsusc.2020.145620) abstract

Molecular dynamics simulation of nanoindentation on amorphous/amorphous nanolaminates, DP Hua and WT Ye and Q Jia and Q Zhou and QS Xia and JQ Shi and YY Deng and HF Wang, APPLIED SURFACE SCIENCE, 511, 145545 (2020). (DOI: 10.1016/j.apsusc.2020.145545) abstract

Insights into recovery of multi-component shale gas by CO2 injection: A molecular perspective, J Zhou and ZH Jin and KH Luo, FUEL, 267, 117247 (2020). (DOI: 10.1016/j.fuel.2020.117247) abstract

The nano-structural inhomogeneity of dynamic hydrogen bond network of TIP4P/2005 water, V Belosludov and K Gets and R Zhdanov and V Malinovsky and Y Bozhko and R Belosludov and N Surovtsev and O Subbotin and Y Kawazoe, SCIENTIFIC REPORTS, 10, 7323 (2020). (DOI: 10.1038/s41598-020-64210-1) abstract

Neural Network Interatomic Potential for Predicting the Formation of Planar Defect in Nanocrystal, K Min and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9424-9433 (2020). (DOI: 10.1021/acs.jpcc.9b11698) abstract

An Unexpected Role of H During SiC Corrosion in Water, JQ Xi and C Liu and D Morgan and I Szlufarska, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9394-9400 (2020). (DOI: 10.1021/acs.jpcc.0c02027) abstract

Atomistic Simulation of Nanoindentation of Ice I-h, PA Santos-Florez and CJ Ruestes and M de Koning, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9329-9336 (2020). (DOI: 10.1021/acs.jpcc.0c00255) abstract

Molecular Recognition and Band Alignment in 3D Covalent Organic Frameworks for Cocrystalline Organic Photovoltaics, JM Cox and B Mileson and A Sadagopan and SA Lopez, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 9126-9133 (2020). (DOI: 10.1021/acs.jpcc.0c00087) abstract

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics, P Raiteri and A Schuitemaker and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3568-3582 (2020). (DOI: 10.1021/acs.jpcb.0c01582) abstract

Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall, S Mani and DJ Cosgrove and GA Voth, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3527-3539 (2020). (DOI: 10.1021/acs.jpcb.0c01697) abstract

On the equivalence of vapor-deposited and melt-quenched glasses, Z Wang and T Du and NMA Krishnan and MM Smedskjaer and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 152, 164504 (2020). (DOI: 10.1063/5.0006590) abstract

Fracture toughness of sodium aluminosilicate hydrate (NASH) gels: Insights from molecular dynamics simulations, GA Lyngdoh and S Nayak and R Kumar and NMA Krishnan and S Das, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5144876) abstract

Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni, LF Zhu and F Kormann and AV Ruban and J Neugebauer and B Grabowski, PHYSICAL REVIEW B, 101, 144108 (2020). (DOI: 10.1103/PhysRevB.101.144108) abstract

Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations, R Perriot and MJ Cawkwell and E Martinez and SD McGrane, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 3314-3328 (2020). (DOI: 10.1021/acs.jpca.9b11897) abstract

The effect of temperature on water desalination through two-dimensional nanopores, PK Vishnu and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 152, 164701 (2020). (DOI: 10.1063/1.5143069) abstract

Crystal growth rates and liquid dynamics at the crossover between stable crystal phases, G Sun and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 152, 164505 (2020). (DOI: 10.1063/5.0006527) abstract

Studying polymer diffusiophoresis with non-equilibrium molecular dynamics, S Ramirez-Hinestrosa and H Yoshida and L Bocquet and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 152, 164901 (2020). (DOI: 10.1063/5.0007235) abstract

TRAVIS-A free analyzer for trajectories from molecular simulation, M Brehm and M Thomas and S Gehrke and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 152, 164105 (2020). (DOI: 10.1063/5.0005078) abstract

Molecular dynamics simulation of the interaction of water and humic acid in the adsorption of polycyclic aromatic hydrocarbons, N Zhao and F Ju and H Pan and ZH Tang and H Ling, ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH, 27, 25754-25765 (2020). (DOI: 10.1007/s11356-020-09018-2) abstract

Suppression of coherent thermal transport in quasiperiodic graphene-hBN superlattice ribbons, IM Felix and LFC Pereira, CARBON, 160, 335-341 (2020). (DOI: 10.1016/j.carbon.2019.12.090) abstract

Molecular dynamics study on deformation behaviour of monocrystalline GaN during nano abrasive machining, YQ Wang and S Tang and J Guo, APPLIED SURFACE SCIENCE, 510, 145492 (2020). (DOI: 10.1016/j.apsusc.2020.145492) abstract

Intermolecular interactions, vibrational spectra, and detonation performance ofCL-20/TNTcocrystal, SM Zhu and JC Ji and WH Zhu, JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 67, 1742-1752 (2020). (DOI: 10.1002/jccs.202000001) abstract

Power-Law Scaling of Early-Stage Forces during Granular Impact, N Krizou and AH Clark, PHYSICAL REVIEW LETTERS, 124, 178002 (2020). (DOI: 10.1103/PhysRevLett.124.178002) abstract

Thermal expansion of silicate glass-forming systems at high temperatures from topological pruning of ring structures, YJ Yang and H Tokunaga and M Ono and K Hayashi and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4256-4265 (2020). (DOI: 10.1111/jace.17126) abstract

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials, JA Flores-Livas and L Boeri and A Sanna and G Profeta and R Arita and M Eremets, PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 856, 1-78 (2020). (DOI: 10.1016/j.physrep.2020.02.003) abstract

Tunable in-plane thermal conductivity of a single PEDOT:PSS nanotube, HJ Lee and H Shin and G Anoop and TJ Yoo and S So and J Ryu and BH Lee and JY Song and E Lee and S Hong and JH Lee and JY Jo, NANOSCALE, 12, 8701-8705 (2020). (DOI: 10.1039/d0nr00215a) abstract

An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids, TA Lima and VH Paschoal and RS Freitas and LFO Faria and ZX Li and M Tyagi and MCC Ribeiro, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 9074-9085 (2020). (DOI: 10.1039/d0cp00374c) abstract

Effects of temperature on the thermal conductivity of amorphous CaO- SiO2-Al2O3 slags: a computational insight, Z Wang and SH Huang and GH Wen and WB Jiang and FH Chen and P Tang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 8808-8816 (2020). (DOI: 10.1039/d0cp00382d) abstract

Adsorption-induced co-assembly of hairy and isotropic particles, T Staszewski and M Borowko, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 8757-8767 (2020). (DOI: 10.1039/c9cp06854f) abstract

The wetting behavior of aqueous imidazolium based ionic liquids: a molecular dynamics study, S Bhattacharjee and S Khan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 8595-8605 (2020). (DOI: 10.1039/d0cp00143k) abstract

The effect of surface wrinkles on the properties of water in graphene slit pores, MS Zhou and SM Li and LH Lu and W Cao and SS Wang and WL Xie, MOLECULAR SIMULATION, 46, 604-615 (2020). (DOI: 10.1080/08927022.2020.1754411) abstract

Asymmetric gel polymer electrolyte with high lithium ion conductivity for dendrite-free lithium metal batteries, LG Li and MC Wang and J Wang and FM Ye and SF Wang and YA Xu and JY Liu and GG Xu and Y Zhang and YY Zhang and C Yan and NV Medhekar and MN Liu and YG Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 8, 8033-8040 (2020). (DOI: 10.1039/d0ta01883j) abstract

Gating of Hydrophobic Nanopores with Large Anions, JW Polster and ET Acar and F Aydin and C Zhan and TA Pham and ZS Siwy, ACS NANO, 14, 4306-4315 (2020). (DOI: 10.1021/acsnano.9b09777) abstract

Low Energy Implantation into Transition-Metal Dichalcogenide Monolayers to Form Janus Structures, YC Lin and CZ Liu and YL Yu and E Zarkadoula and M Yoon and AA Puretzky and LB Liang and XR Kong and YY Gu and A Strasser and HM Meyer and M Lorenz and MF Chisholm and IN Ivanov and CM Rouleau and G Duscher and K Xiao and DB Geohegan, ACS NANO, 14, 3896-3906 (2020). (DOI: 10.1021/acsnano.9b10196) abstract

Origin of Mechanical Enhancement in Polymer Nanoparticle (NP) Composites with Ultrahigh NP Loading, EY Lin and AL Frischknecht and RA Riggleman, MACROMOLECULES, 53, 2976-2982 (2020). (DOI: 10.1021/acs.macromol.9b02733) abstract

On the role of heterogeneity in concentrated solid-solution alloys in enhancing their irradiation resistance, SJ Zhao, JOURNAL OF MATERIALS RESEARCH, 35, 1103-1112 (2020). (DOI: 10.1557/jmr.2019.339) abstract

First-principles identification of localized trap states in polymer nanocomposite interfaces, A Shandilya and LS Schadler and R Sundararaman, JOURNAL OF MATERIALS RESEARCH, 35, 931-939 (2020). (DOI: 10.1557/jmr.2020.18) abstract

Spatiotemporal Analysis of Nonaffine Displacements in Disordered Solids Sheared Across the Yielding Point, NV Priezjev, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 51, 3713-3720 (2020). (DOI: 10.1007/s11661-020-05774-5) abstract

Structure and dynamics of molten SrCl2, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 58, 693-700 (2020). (DOI: 10.1080/00319104.2020.1757095) abstract

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations, S Seritan and K Thompson and TJ Martinez, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2126-2137 (2020). (DOI: 10.1021/acs.jcim.9b01152) abstract

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Instability analysis of silicon cylindrical nanoshells under axial compressive load using molecular dynamics simulations, BH Xie and QX Li and KH Zeng and S Sahmani and DM Madyira, MICROSYSTEM TECHNOLOGIES- MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 26, 3753-3764 (2020). (DOI: 10.1007/s00542-020-04851-4) abstract

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Atomistic study on the dynamic response of the void or helium bubble in aluminum under compression and tension, WD Wu and JL Shao, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0004698) abstract

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Quantifying Single-Ion Transport in Percolated Ionic Aggregates of Polymer Melts, JA Bollinger and MJ Stevens and AL Frischknecht, ACS MACRO LETTERS, 9, 583-587 (2020). (DOI: 10.1021/acsmacrolett.0c00139) abstract

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Numerical study via total Lagrangian smoothed particle hydrodynamics on chip formation in micro cutting, JS Wang and XD Zhang and FZ Fang, ADVANCES IN MANUFACTURING, 8, 144-159 (2020). (DOI: 10.1007/s40436-020-00297-z) abstract

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The FLAME-accelerated signalling tool (FaST) for facile parallelisation of flexible agent-based models of cell signalling, G Fullstone and C Gutta and A Beyer and M Rehm, NPJ SYSTEMS BIOLOGY AND APPLICATIONS, 6, 10 (2020). (DOI: 10.1038/s41540-020-0128-x) abstract

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The Role of Grain Boundaries on Ionic Defect Migration in Metal Halide Perovskites, N Phung and A Al-Ashouri and S Meloni and A Mattoni and S Albrecht and EL Unger and A Merdasa and A Abate, ADVANCED ENERGY MATERIALS, 10, 1903735 (2020). (DOI: 10.1002/aenm.201903735) abstract

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Balancing volumetric and gravimetric uptake in highly porous materials for clean energy, ZJ Chen and PH Li and R Anderson and XJ Wang and X Zhang and L Robison and LR Redfern and S Moribe and T Islamoglu and DA Gomez-Gualdron and T Yildirim and JF Stoddart and OK Farha, SCIENCE, 368, 297-+ (2020). (DOI: 10.1126/science.aaz8881) abstract

Poiseuille Flow of Soft Polycrystals in 2D Rough Channels, T Sarkar and P Chaudhuri and A Sain, PHYSICAL REVIEW LETTERS, 124, 158003 (2020). (DOI: 10.1103/PhysRevLett.124.158003) abstract

Effects of interlayer interactions on the nanoindentation response of freely suspended multilayer gallium telluride, J Zhang and Y Zhou and PH Ying and HR Sun and JL Zhou and T Wang and WQ Jie and M Kuball, NANOTECHNOLOGY, 31, 165706 (2020). (DOI: 10.1088/1361-6528/ab668b) abstract

Thermal Conductivity of a 2D Covalent Organic Framework and Its Enhancement Using Fullerene 3D Self-Assembly: a Molecular Dynamics Simulation, DL Feng and YH Feng and YZ Liu and WS Zhang and YY Yan and XX Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 8386-8393 (2020). (DOI: 10.1021/acs.jpcc.0c00448) abstract

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Revealing Structural Changes at Glass Transition via Radial Distribution Functions, MI Ojovan and DV Louzguine-Luzgin, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 3186-3194 (2020). (DOI: 10.1021/acs.jpcb.0c00214) abstract

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Hydrogen in zirconium: Atomistic simulations of diffusion and interaction with defects using a new embedded atom method potential, E Wimmer and M Christensen and W Wolf and WH Howland and B Kammenzind and RW Smith, JOURNAL OF NUCLEAR MATERIALS, 532, 152055 (2020). (DOI: 10.1016/j.jnucmat.2020.152055) abstract

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Dependence of thermal conductivity on fission-product defects and vacancy concentration in thorium dioxide, MJ Rahman and B Szpunar and JA Szpunar, JOURNAL OF NUCLEAR MATERIALS, 532, 152050 (2020). (DOI: 10.1016/j.jnucmat.2020.152050) abstract

Theoretical prediction on thermal and mechanical properties of high entropy (Zr0.2Hf0.2Ti0.2Nb0.2Ta0.2)C by deep learning potential, FZ Dai and B Wen and YJ Sun and HM Xiang and YC Zhou, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 43, 168-174 (2020). (DOI: 10.1016/j.jmst.2020.01.005) abstract

Enhancing strength and plasticity by pre-introduced indent-notches in Zr(36)Cu(64 )metallic glass: A molecular dynamics simulation study, SD Feng and L Li and KC Chan and L Zhao and LM Wang and RP Liu, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 43, 119-125 (2020). (DOI: 10.1016/j.jmst.2019.10.034) abstract

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Grain boundary migration in nanocrystalline Ni under constant shear strains and its mechanism, XH Yang and J Li and P Wang, COMPUTATIONAL MATERIALS SCIENCE, 176, 109530 (2020). (DOI: 10.1016/j.commatsci.2020.109530) abstract

Effective self-healing behavior of amorphous-nanocrystalline alloy under neutron irradiation, F Xiong and MF Li and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 176, 109532 (2020). (DOI: 10.1016/j.commatsci.2020.109532) abstract

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Structural optimization and melting behavior investigation of Pd-Ag bimetallic nanoparticles by molecular simulations, MM Guo and HZ He and ZP Zhang and ZT Liu and F Xie and B Shan and XB Duan, COMPUTATIONAL MATERIALS SCIENCE, 176, 109520 (2020). (DOI: 10.1016/j.commatsci.2020.109520) abstract

Aluminum composites reinforced by gamma-graphynes: The effect of nanofillers porosity and shape on crystal growth and composite strengthening, B Faria and C Guarda and N Silvestre and JNC Lopes, COMPUTATIONAL MATERIALS SCIENCE, 176, 109538 (2020). (DOI: 10.1016/j.commatsci.2020.109538) abstract

Creep behaviors of surface-modified silicon: A molecular dynamics study, J Chen and L Fang and K Sun and J Han, COMPUTATIONAL MATERIALS SCIENCE, 176, 109494 (2020). (DOI: 10.1016/j.commatsci.2019.109494) abstract

Strain rate and shear-transformation zone response of nanoindentation and nanoscratching on Ni50Zr50 metallic glasses using molecular dynamics, TX Bui and TH Fang and CI Lee, PHYSICA B-CONDENSED MATTER, 583, 412021 (2020). (DOI: 10.1016/j.physb.2020.412021) abstract

Micromechanical properties of pyrolytic carbon with interlayer crosslink, MW Chen and B Wu and LC Zhou and YB Zhu and HA Wu, CARBON, 159, 549-560 (2020). (DOI: 10.1016/j.carbon.2019.12.096) abstract

Comparing quantum, molecular and continuum models for graphene at large deformations, A Mokhalingam and R Ghaffari and RA Sauer and SS Gupta, CARBON, 159, 478-494 (2020). (DOI: 10.1016/j.carbon.2019.12.014) abstract

Crosslink-tuned large-deformation behavior and fracture mode in buckypapers, T Yang and C Wang and ZB Wu, CARBON, 159, 412-421 (2020). (DOI: 10.1016/j.carbon.2019.12.037) abstract

Energy barriers for collapsing large-diameter carbon nanotubes, RR Del Grande and AF Fonseca and RB Capaz, CARBON, 159, 161-165 (2020). (DOI: 10.1016/j.carbon.2019.12.030) abstract

A nonlocal method for modeling interfaces: Numerical simulation of decohesion and sliding at grain boundaries, S Rezaei and JR Mianroodi and K Khaledi and S Reese, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 362, 112836 (2020). (DOI: 10.1016/j.cma.2020.112836) abstract

Multiscale model of the role of grain boundary structures in the dynamic intergranular failure of polycrystal aggregates, AF Galvis and PA Santos-Florez and P Sollero and M de Koning and LC Wrobel, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 362, 112868 (2020). (DOI: 10.1016/j.cma.2020.112868) abstract

Surface and orientation effects on stress-induced hcp-fcc phase transformation in Ti nanopillars, Q Zu and YF Guo and X Yao, APPLIED SURFACE SCIENCE, 509, 145234 (2020). (DOI: 10.1016/j.apsusc.2019.145234) abstract

Temperature-dependent surface free energy and the Wulff shape of iron and iron carbide nanoparticles: A molecular dynamics study, MJ Xing and AD Pathak and S Sanyal and Q Peng and XC Liu and XD Wen, APPLIED SURFACE SCIENCE, 509, 144859 (2020). (DOI: 10.1016/j.apsusc.2019.144859) abstract

Nanoscale insight on the epoxy-cement interface in salt solution: A molecular dynamics study, DS Hou and J Yu and QF Liu and BQ Dong and XP Wang and P Wang and MH Wang, APPLIED SURFACE SCIENCE, 509, 145322 (2020). (DOI: 10.1016/j.apsusc.2020.145322) abstract

Shear deformation behavior of the austenitic Sigma 3112 twin boundary in NiTi shape memory alloy: An atomistic study, ZB Chen and JX Shang and Y Chen, APPLIED SURFACE SCIENCE, 509, 145318 (2020). (DOI: 10.1016/j.apsusc.2020.145318) abstract

Recrystallization mechanisms of Zircaloy-4 alloy annealed by electric current, D Waryoba and Z Islam and B Wang and A Haque, JOURNAL OF ALLOYS AND COMPOUNDS, 820, 153409 (2020). (DOI: 10.1016/j.jallcom.2019.153409) abstract

Effects of planetary ball milling on AlCoCrFeNi high entropy alloys prepared by Spark Plasma Sintering: Experiments and molecular dynamics study, A Fourmont and S Le Gallet and O Politano and C Desgranges and F Baras, JOURNAL OF ALLOYS AND COMPOUNDS, 820, 153448 (2020). (DOI: 10.1016/j.jallcom.2019.153448) abstract

Theoretical investigation of a potentially important formation pathway of organosulfate in atmospheric aqueous aerosols, KP Chen and J Zhao, SCIENTIFIC REPORTS, 10, 6299 (2020). (DOI: 10.1038/s41598-020-61968-2) abstract

Enhancing the targeting ability of nanoparticles via protected copolymers, QS Xia and T Zhu and ZY Jiang and HM Ding and YQ Ma, NANOSCALE, 12, 7804-7813 (2020). (DOI: 10.1039/d0nr01176b) abstract

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene, T Kamencek and S Wieser and H Kojima and N Bedoya-Martinez and JP Durholt and R Schmid and E Zojer, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2716-2735 (2020). (DOI: 10.1021/acs.jctc.0c00119) abstract

Confining Liquids inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing, A Bernardi and ER Meshot and R Faller, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2692-2702 (2020). (DOI: 10.1021/acs.jctc.0c00009) abstract

Reactive Coarse-Grained Molecular Dynamics, T Dannenhoffer-Lafage and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2541-2549 (2020). (DOI: 10.1021/acs.jctc.9b01140) abstract

A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn), A Kulkarni and EJ Garcia and A Damone and M Schappals and S Stephan and M Kohns and H Hasse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2517-2528 (2020). (DOI: 10.1021/acs.jctc.9b01106) abstract

Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water, T Yagasaki and M Matsumoto and H Tanaka, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 2460-2473 (2020). (DOI: 10.1021/acs.jctc.9b00941) abstract

Solid-solid phase equilibria in the NaCl-KCl system, J Anwar and C Leitold and B Peters, JOURNAL OF CHEMICAL PHYSICS, 152, 144109 (2020). (DOI: 10.1063/5.0003224) abstract

The mechanical response of glassy carbon recovered from high pressure, X Huang and TB Shiell and C de Tomas and I Suarez-Martinez and S Wong and S Mann and DR McKenzie and NA Marks and DG McCulloch and JE Bradby, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5142309) abstract

Reactivity of the Ti-Al system: Experimental study and molecular dynamics simulations, Q Bizot and O Politano and AA Nepapushev and SG Vadchenko and AS Rogachev and F Baras, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/5.0004550) abstract

Theoretical investigations on heat transfer to H2O/CO2 mixtures in supercritical region, LF Chen and D Liu and HL Zhang and Q Li, SCIENCE CHINA-TECHNOLOGICAL SCIENCES, 63, 1018-1024 (2020). (DOI: 10.1007/s11431-019-1515-3) abstract

Understanding the Role of Cohesive Interaction in Mechanical Behavior of a Glassy Polymer, A Alesadi and WJ Xia, MACROMOLECULES, 53, 2754-2763 (2020). (DOI: 10.1021/acs.macromol.0c00067) abstract

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Molecular Simulations of Thermoset Polymers Implementing Theoretical Kinetics with Top-Down Coarse-Grained Models, AK Pervaje and JC Tilly and AT Detwiler and RJ Spontak and SA Khan and EE Santiso, MACROMOLECULES, 53, 2310-2322 (2020). (DOI: 10.1021/acs.macromol.9b02255) abstract

Assessing the structural heterogeneity of supercooled liquids through community inference, J Paret and RL Jack and D Coslovich, JOURNAL OF CHEMICAL PHYSICS, 152, 144502 (2020). (DOI: 10.1063/5.0004732) abstract

Topology of the polarization field in PbTiO3 nanoparticles of different shapes by atomic-level simulations, F Di Rino and M Sepliarsky and MG Stachiotti, JOURNAL OF APPLIED PHYSICS, 127 (2020). (DOI: 10.1063/1.5143243) abstract

Discriminating High-Pressure Water Phases Using Rare-Event Determined Ionic Dynamical Properties*, L Zhuan and QJ Ye and D Pan and XZ Li, CHINESE PHYSICS LETTERS, 37, 043101 (2020). (DOI: 10.1088/0256-307X/37/4/043101) abstract

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Dissipative particle dynamics simulation of microphase separation in polyurethane urea nanocomposites, YR Sliozberg and JL Gair and AJ Hsieh, POLYMER, 193, 122339 (2020). (DOI: 10.1016/j.polymer.2020.122339) abstract

Molecular dynamics simulations of amorphous Ni-P alloy formation by rapid quenching and atomic deposition, R Bruning and DA Brown and H Bera and N Jakse, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 154001 (2020). (DOI: 10.1088/1361-648X/ab6023) abstract

Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores, JE Sutton and S Roy and AU Chowdhury and LL Wu and AK Wanhala and N De Silva and S Jansone-Popova and BP Hay and MC Cheshire and TL Windus and AG Stack and A Navrotsky and BA Moyer and B Doughty and VS Bryantsev, ACS APPLIED MATERIALS & INTERFACES, 12, 16327-16341 (2020). (DOI: 10.1021/acsami.9b22902) abstract

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Molecular Dynamics Study of Binary Nanodroplet Evaporation on a Heated Homogeneous Substrate, JJ Zhang and HB Huang and XY Lu, LANGMUIR, 36, 3439-3451 (2020). (DOI: 10.1021/acs.langmuir.0c00019) abstract

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Study on the Structure and Properties of High-Calcium Coal Ash in the High-Temperature Zone of a Blast Furnace: A Molecular Dynamics Simulation Investigation, CH Jiang and ZX Xiong and YH Bu and YL Yu and HH Yu and KJ Li and W Liang and JL Zhang and ZJ Liu and S Ren, JOM, 72, 2713-2720 (2020). (DOI: 10.1007/s11837-020-04154-z) abstract

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Molecular Dynamics Study of Water Diffusivity in Graphene Nanochannels, ZX Zhao and RF Zhou and CZ Sun, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 79 (2020). (DOI: 10.1007/s10765-020-02660-5) abstract

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Structural changes and kinetics of shear banding in metallic glass composites, M Tercini and RGD Veiga and A Zuniga, JOURNAL OF ALLOYS AND COMPOUNDS, 819, 153046 (2020). (DOI: 10.1016/j.jallcom.2019.153046) abstract

Controlled fabrication of gold nanotip arrays by nanomolding-necking technology, GX Han and YP Wu and WD Yan and LQ Shui and XZ Jia and EL Gao and MQ Jiang and Z Liu, NANOTECHNOLOGY, 31, 144001 (2020). (DOI: 10.1088/1361-6528/ab62cb) abstract

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Structure and dynamics of warm dense aluminum: a molecular dynamics study with density functional theory and deep potential, QR Liu and DH Lu and MH Chen, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 144002 (2020). (DOI: 10.1088/1361-648X/ab5890) abstract

Chelation-Induced Reversal of Negative Cation Transference Number in Ionic Liquid Electrolytes, N Molinari and B Kozinsky, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 2676-2684 (2020). (DOI: 10.1021/acs.jpcb.0c01089) abstract

Pseudo-Optical Modes in Room-Temperature Ionic Liquids, VH Paschoal and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 2661-2667 (2020). (DOI: 10.1021/acs.jpcb.0c00890) abstract

Soft-Mode Parameter as an Indicator for the Activation Energy Spectra in Metallic Glass, S Zhang and CY Liu and Y Fan and Y Yang and PF Guan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 2781-2787 (2020). (DOI: 10.1021/acs.jpclett.0c00495) abstract

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First-Principles Informed Atomistic-Scale Calculations of Equilibrium Energy Accommodation Coefficients for Aluminum-Noble Gas Systems, Pinki and P Kulkarni and DS Sundaram, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 7182-7195 (2020). (DOI: 10.1021/acs.jpcc.9b11394) abstract

Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study, D Mombru and M Romero and R Faccio and AW Mombru, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 7061-7070 (2020). (DOI: 10.1021/acs.jpcc.0c00407) abstract

Interface of Hydrated Perfluorosulfonic Acid Electrolyte with a Platinum Catalyst: Structural Analyses with Dissipative Particle Dynamics Simulations, N Tajima and J Nara and T Ozawa and H Nitta and K Ohata and T Ohno, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 064513 (2020). (DOI: 10.1149/1945-7111/ab7a0c) abstract

Dynamics of liquid nanothreads: Fluctuation-driven instability and rupture, CX Zhao and DA Lockerby and JE Sprittles, PHYSICAL REVIEW FLUIDS, 5, 044201 (2020). (DOI: 10.1103/PhysRevFluids.5.044201) abstract

A Molecular Dynamics Study of Soaking During Enhanced Oil Recovery in Shale Organic Pores, F Perez and D Devegowda, SPE JOURNAL, 25, 832-841 (2020). abstract

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Computer Study of Silicene Applicability in Electrochemical Devices, AE Galashev and KA Ivanichkina, JOURNAL OF STRUCTURAL CHEMISTRY, 61, 659-667 (2020). (DOI: 10.1134/S0022476620040204) abstract

Protic vs aprotic ionic liquid for CO2 fixation: A simulation study, WZ Sun and MC Wang and YQ Zhang and WL Ding and F Huo and L Wei and HY He, GREEN ENERGY & ENVIRONMENT, 5, 183-194 (2020). (DOI: 10.1016/j.gee.2020.04.004) abstract

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Dynamics studies of diglycine scattering from highly oriented pyrolytic graphite(dagger), LS Zhou and YQ Wang and H Guo, CHINESE JOURNAL OF CHEMICAL PHYSICS, 33, 196-202 (2020). (DOI: 10.1063/1674-0068/cjcp2001013) abstract

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Theoretical-experimental evaluation of rheological behavior of asphaltene solutions in toluene and p-xylene: Effect of the additional methyl group, I Moncayo-Riascos and E Taborda and BA Hoyos and CA Franco and FB Cortes, JOURNAL OF MOLECULAR LIQUIDS, 303, 112664 (2020). (DOI: 10.1016/j.molliq.2020.112664) abstract

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The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study, L Kahle and X Cheng and T Binninger and SD Lacey and A Marcolongo and F Zipoli and E Gilardi and C Villevieille and M El Kazzi and N Marzari and D Pergolesi, SOLID STATE IONICS, 347, 115226 (2020). (DOI: 10.1016/j.ssi.2020.115226) abstract

Laser-engineered heavy hydrocarbons: Old materials with new opportunities, X Zang and C Jian and S Ingersoll and HS Li and JJ Adams and Z Lu and N Ferralis and JC Grossman, SCIENCE ADVANCES, 6, eaaz5231 (2020). (DOI: 10.1126/sciadv.aaz5231) abstract

Overcoming immiscibility toward bimetallic catalyst library, CP Yang and BH Ko and S Hwang and ZY Liu and YG Yao and W Luc and MJ Cui and AS Malkani and TY Li and XZ Wang and JQ Dai and BJ Xu and GF Wang and D Su and F Jiao and LB Hu, SCIENCE ADVANCES, 6, eaaz6844 (2020). (DOI: 10.1126/sciadv.aaz6844) abstract

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Strength of Graphene-Coated Ni Bi-Crystals: A Molecular Dynamics Nano- Indentation Study, VH Vardanyan and HM Urbassek, MATERIALS, 13, 1683 (2020). (DOI: 10.3390/ma13071683) abstract

Disorderly Conduct of Benzamide IV: Crystallographic and Computational Analysis of High Entropy Polymorphs of Small Molecules, N Fellah and AG Shtukenberg and EJ Chan and L Vogt-Maranto and WQ Xu and C Li and ME Tuckerman and B Kahr and MD Ward, CRYSTAL GROWTH & DESIGN, 20, 2670-2682 (2020). (DOI: 10.1021/acs.cgd.0c00096) abstract

New Insights into the Role of Portlandite in the Cement System: Elastic Anisotropy, Thermal Stability, and Structural Compatibility with C-S-H, Q Zheng and JY Jiang and GY Xu and J Yu and LP Tang and SF Li, CRYSTAL GROWTH & DESIGN, 20, 2477-2488 (2020). (DOI: 10.1021/acs.cgd.9b01644) abstract

Conformational and Nonconformational Polymorphism in 4 '-Hydroxyvalerophenone: A Structure-Energetics-Dynamics Perspective, RG Simoes and CSD Lopes and MFM Piedade and CES Bernardes and HP Diogo and MEM da Piedade, CRYSTAL GROWTH & DESIGN, 20, 2321-2336 (2020). (DOI: 10.1021/acs.cgd.9b01481) abstract

Direct Atomic Simulations of Facet Formation and Equilibrium Shapes of SiC Nanoparticles, HA Sveinsson and A Hafreager and RK Kalia and A Nakano and P Vashishta and A Malthe-Sorenssen, CRYSTAL GROWTH & DESIGN, 20, 2147-2152 (2020). (DOI: 10.1021/acs.cgd.9b00612) abstract

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Ab initio calculations on oxygen vacancy defects in strained amorphous silica*, BH Zhou and FJ Zhang and X Liu and Y Song and X Zuo, CHINESE PHYSICS B, 29, 047103 (2020). (DOI: 10.1088/1674-1056/ab75db) abstract

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Force Fields with Fixed Bond Lengths and with Flexible Bond Lengths: Comparing Static and Dynamic Fluid Properties, M Fischer and G Bauer and J Gross, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 1583-1593 (2020). (DOI: 10.1021/acs.jced.9b01031) abstract

Constitutive description of skin dermis: Through analytical continuum and coarse-grained approaches for multi-scale understanding, A Pissarenko and CJ Ruestes and MA Meyers, ACTA BIOMATERIALIA, 106, 208-224 (2020). (DOI: 10.1016/j.actbio.2020.01.026) abstract

Brine-Oil Interfacial Tension Modeling: Assessment of Machine Learning Techniques Combined with Molecular Dynamics, A Kirch and YM Celaschi and JM de Almeida and CR Miranda, ACS APPLIED MATERIALS & INTERFACES, 12, 15837-15843 (2020). (DOI: 10.1021/acsami.9b22189) abstract

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The Stokes-Einstein Relation for Non-spherical Molecular Liquids, N Ohtori and Y Kondo and K Shintani and T Murakami and T Nobuta and Y Ishii, CHEMISTRY LETTERS, 49, 379-382 (2020). (DOI: 10.1246/cl.200021) abstract

A molecular dynamics study of nanoscale titanium nitrides formation in ferrite, YN Lv and D Chen, MODERN PHYSICS LETTERS B, 34, 2050099 (2020). (DOI: 10.1142/S0217984920500992) abstract

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Importance of moderate size of pillars and dual-scale structures for stable superhydrophobic surfaces: A molecular dynamics simulation study, H Li and TY Yan, COMPUTATIONAL MATERIALS SCIENCE, 175, 109613 (2020). (DOI: 10.1016/j.commatsci.2020.109613) abstract

Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS, J Guenole and WG Nohring and A Vaid and F Houlle and ZC Xie and A Prakash and E Bitzek, COMPUTATIONAL MATERIALS SCIENCE, 175, 109584 (2020). (DOI: 10.1016/j.commatsci.2020.109584) abstract

Porous films from cyclic block copolymers, HJ Liu and HP Li and JY Yu and Y Jiang and YZ Liu, POLYMER JOURNAL, 52, 449-455 (2020). (DOI: 10.1038/s41428-019-0291-3) abstract

Strain rate effects on tensile and compression behavior of nano- crystalline nanoporous gold: A molecular dynamic study, YO Yildiz and A Ahadi and M Kirca, MECHANICS OF MATERIALS, 143, 103338 (2020). (DOI: 10.1016/j.mechmat.2020.103338) abstract

Structure and kinetics of three-dimensional defects on the 10(1)over- bar2 twin boundary in magnesium: Atomistic and phase-field simulations, DE Spearot and V Taupin and K Dang and L Capolungo, MECHANICS OF MATERIALS, 143, 103314 (2020). (DOI: 10.1016/j.mechmat.2020.103314) abstract

The effect of crystal anisotropy and pre-existing defects on the incipient plasticity of FCC single crystals during nanoindentation, M Bagheripoor and R Klassen, MECHANICS OF MATERIALS, 143, 103311 (2020). (DOI: 10.1016/j.mechmat.2020.103311) abstract

Atomistic simulations of a helium bubble in silicon carbide, L Pizzagalli and ML David, JOURNAL OF NUCLEAR MATERIALS, 531, 151990 (2020). (DOI: 10.1016/j.jnucmat.2020.151990) abstract

Atomistic simulation study of clustering and evolution of irradiation- induced defects in zirconium, C Maxwell and J Pencer and E Torres, JOURNAL OF NUCLEAR MATERIALS, 531, 151979 (2020). (DOI: 10.1016/j.jnucmat.2019.151979) abstract

ReaxFF molecular dynamics study on nitrogen-transfer mechanism in the hydropyrolysis process of lignite, JP Wang and YN Wang and GY Li and ZZ Ding and Q Lu and YH Liang, CHEMICAL PHYSICS LETTERS, 744, 137214 (2020). (DOI: 10.1016/j.cplett.2020.137214) abstract

A continuum thermodynamic framework for grain boundary motion, I Chesser and TT Yu and C Deng and E Holm and B Runnels, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 137, 103827 (2020). (DOI: 10.1016/j.jmps.2019.103827) abstract

Coupling of sorption and deformation in soft nanoporous polymers: Molecular simulation and poromechanics, MY Chen and B Coasne and D Derome and J Carmeliet, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 137, 103830 (2020). (DOI: 10.1016/j.jmps.2019.103830) abstract

Epoxy resin thermo-mechanics and failure modes: Effects of cure and cross-linker length, SC Chowdhury and RM Elder and TW Sirk and JW Gillespie, COMPOSITES PART B-ENGINEERING, 186, 107814 (2020). (DOI: 10.1016/j.compositesb.2020.107814) abstract

Unified Effect of Dispersed Xe on the Thermal Conductivity of UO2 Predicted by Three Interatomic Potentials, WM Chen and XM Bai, JOM, 72, 1710-1718 (2020). (DOI: 10.1007/s11837-019-03985-9) abstract

Mechanical properties of nanoporous metallic glasses: Insights from large-scale atomic simulations, WH Lin and Y Teng and ZD Sha and SY Yuan and PS Branicio, INTERNATIONAL JOURNAL OF PLASTICITY, 127, 102657 (2020). (DOI: 10.1016/j.ijplas.2019.102657) abstract

Study of the plastic deformation mechanism of TRIP-TWIP high entropy alloys at the atomic level, M Bahramyan and RT Mousavian and D Brabazon, INTERNATIONAL JOURNAL OF PLASTICITY, 127, 102649 (2020). (DOI: 10.1016/j.ijplas.2019.102649) abstract

Molecular insights into the microstructure of ethanol/water binary mixtures confined within typical 2D nanoslits: The role of the adsorbed layers induced by different solid surfaces, Y Qin and NN Zhao and YD Zhu and YM Zhang and QW Gao and ZY Dai and YJ You and XH Lu, FLUID PHASE EQUILIBRIA, 509, 112452 (2020). (DOI: 10.1016/j.fluid.2019.112452) abstract

Structural failure of layered thermoelectric In4Se3-delta semiconductors is dominated by shear slippage, M Huang and GD Li and Q An and PC Zhai and WA Goddard, ACTA MATERIALIA, 187, 84-90 (2020). (DOI: 10.1016/j.actamat.2020.01.045) abstract

Intrinsic fracture behavior of Mg-Y alloys, E Mak and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 035012 (2020). (DOI: 10.1088/1361-651X/ab76b3) abstract

Multiscale simulation of gas transport in mixed-matrix membranes with interfacial polymer rigidification, GM Monsalve-Bravo and RC Dutta and SK Bhatia, MICROPOROUS AND MESOPOROUS MATERIALS, 296, 109982 (2020). (DOI: 10.1016/j.micromeso.2019.109982) abstract

Influence of NO(2)(-)on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study, HO Ni and J Wu and Z Sun and GM Lu and JG Yu, JOURNAL OF THERMAL SCIENCE, 29, 464-476 (2020). (DOI: 10.1007/s11630-020-1226-1) abstract

Molecular dynamics simulation of nanoparticle effect on melting enthalpy of paraffin phase change material, CY Zhao and YB Tao and YS Yu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 150, 119382 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2020.119382) abstract

MD-based design of bilayer graphene-hBN heterostructures: An insight into enhanced thermal transport, F Momeni and B Mehrafrooz and A Montazeri and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 150, 119282 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.119282) abstract

Evaluation of Cr Concentration Effect on Displacement Cascades in Fe-Cr Alloys with Piecewise Potential, XH Yang and Y Zheng and J Li, ACTA MECHANICA SOLIDA SINICA, 33, 239-250 (2020). (DOI: 10.1007/s10338-019-00131-5) abstract

Adhesive wear and interaction of tangentially loaded micro-contacts, S Pham-Ba and T Brink and JF Molinari, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 188, 261-268 (2020). (DOI: 10.1016/j.ijsolstr.2019.10.023) abstract

Effects of different parameters on thermal and mechanical properties of aminated graphene/epoxy nanocomposites connected by covalent: A molecular dynamics study, HP Yu and ZH Tong and P Chen and AW Cai and F Qin, CURRENT APPLIED PHYSICS, 20, 510-518 (2020). (DOI: 10.1016/j.cap.2020.01.011) abstract

Migration of oil/methane mixture in shale inorganic nano-pore throat: A molecular dynamics simulation study, YN Zhang and TM Fang and B Ding and WD Wang and YG Yan and Z Li and WY Guo and J Zhang, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 187, 106784 (2020). (DOI: 10.1016/j.petrol.2019.106784) abstract

A map between excitation magnitude and critical stable temperature for screwing oscillators built on double-walled nanotubes, YW Lin and WG Jiang and QH Qin and SM Liao, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 118, 113943 (2020). (DOI: 10.1016/j.physe.2019.113943) abstract

Free energy calculations by molecular simulations of deformed polymer glasses, GG Vogiatzis and LCA van Breemen and DN Theodorou and M Hutter, COMPUTER PHYSICS COMMUNICATIONS, 249, 107008 (2020). (DOI: 10.1016/j.cpc.2019.107008) abstract

Material removal and interactions between an abrasive and a SiC substrate: A molecular dynamics simulation study, VT Nguyen and TH Fang, CERAMICS INTERNATIONAL, 46, 5623-5633 (2020). (DOI: 10.1016/j.ceramint.2019.11.006) abstract

Molecular dynamics simulation of strengthening dependence on precipitate Cr composition in Fe-15at.%Cr alloy, SA Ibrahim and QY Wang and Y Zhang and M Ado and GD Chung and MM Azeem, MICRON, 131, 102823 (2020). (DOI: 10.1016/j.micron.2020.102823) abstract

Screening PIM-1 performance as a membrane for binary mixture separation of gaseous organic compounds, DM Anstine and AG Demidov and NF Mendez and WJ Morgan and CM Colina, JOURNAL OF MEMBRANE SCIENCE, 599, 117798 (2020). (DOI: 10.1016/j.memsci.2019.117798) abstract

Coherent phase decomposition in the Pd-H system, RB Schwarz and AK Khachaturyan and A Caro and MI Baskes and E Martinez, JOURNAL OF MATERIALS SCIENCE, 55, 4864-4882 (2020). (DOI: 10.1007/s10853-019-04179-z) abstract

Study of transmutation, gas production, and displacement damage in chromium for fusion neutron spectrum, M Rajput and R Srinivasan, ANNALS OF NUCLEAR ENERGY, 138, 107187 (2020). (DOI: 10.1016/j.anucene.2019.107187) abstract

Removal of phenolic pollutants from wastewater streams using ionic liquids, OG Sas and PB Sanchez and B Gonzalez and A Dominguez, SEPARATION AND PURIFICATION TECHNOLOGY, 236, 116310 (2020). (DOI: 10.1016/j.seppur.2019.116310) abstract

Control of nanoscale material removal in diamond polishing by using iron at low temperature, N Yang and W Huang and DJ Lei, JOURNAL OF MATERIALS PROCESSING TECHNOLOGY, 278, 116521 (2020). (DOI: 10.1016/j.jmatprotec.2019.116521) abstract

Indirect-to-direct bandgap transition in bilayer InSe: roles of twistronics, P Kang, 2D MATERIALS, 7, 021002 (2020). (DOI: 10.1088/2053-1583/ab6707) abstract

Reversible crystalline-to-amorphous phase transformation in monolayer MoS2 under grazing ion irradiation, P Valerius and S Kretschmer and BV Senkovskiy and SL Wu and J Hall and A Herman and N Ehlen and M Ghorbani- Asl and A Gruneis and AV Krasheninnikov and T Michely, 2D MATERIALS, 7, 025005 (2020). (DOI: 10.1088/2053-1583/ab5df4) abstract

Self-diffusion of nanoscale particles with hard and soft sphere models, HW Sun and YH Wang, COLLOID AND POLYMER SCIENCE, 298, 579-585 (2020). (DOI: 10.1007/s00396-020-04643-2) abstract

Microscopic Insights into the Formation of Methane Hydrate in the Absence/Presence of Electrolyte Ions, TS Liu and N Liu and LT Chen, CHEMISTRYSELECT, 5, 3508-3517 (2020). (DOI: 10.1002/slct.201904693) abstract

Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulations, HS Liu and E Bianchetti and P Siani and C Di Valentin, JOURNAL OF CHEMICAL PHYSICS, 152, 124711 (2020). (DOI: 10.1063/1.5140268) abstract

Role of grain boundary structure on diffusion and dissolution during Ni/Al nanolaminate combustion, B Witbeck and DE Spearot, JOURNAL OF APPLIED PHYSICS, 127, 125111 (2020). (DOI: 10.1063/5.0002036) abstract

Tuning martensitic transformations via coherent second phases in nanolaminates using free energy landscape engineering, S Desai and ST Reeve and KG Vishnu and A Strachan, JOURNAL OF APPLIED PHYSICS, 127, 125112 (2020). (DOI: 10.1063/1.5145008) abstract

Reconciling computational and experimental trends in the temperature dependence of the interfacial mobility of polymer films, WG Zhang and FW Starr and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 152, 124703 (2020). (DOI: 10.1063/1.5144262) abstract

Morphology and surface properties of Cu thin film on Si (001), H Mes- adi and Y Lachtioui and K Saadouni and M Mazroui, THIN SOLID FILMS, 698, 137853 (2020). (DOI: 10.1016/j.tsf.2020.137853) abstract

Bouncing of Hydroxylated Silica Nanoparticles: an Atomistic Study Based on REAX Potentials, ML Nietiadi and Y Rosandi and HM Urbassek, NANOSCALE RESEARCH LETTERS, 15, 67 (2020). (DOI: 10.1186/s11671-020-03296-y) abstract

Thermal conductivity and its relation to atomic structure for symmetrical tilt grain boundaries in silicon, J Hickman and Y Mishin, PHYSICAL REVIEW MATERIALS, 4, 033405 (2020). (DOI: 10.1103/PhysRevMaterials.4.033405) abstract

Modeling of epitaxial film growth of C-60 revisited, W Janke and T Speck, PHYSICAL REVIEW B, 101, 125427 (2020). (DOI: 10.1103/PhysRevB.101.125427) abstract

Exfoliation and re-aggregation mechanisms of black phosphorus: A molecular dynamics study, I Benabdallah and A Kara and M Benaissa, APPLIED SURFACE SCIENCE, 507, 144826 (2020). (DOI: 10.1016/j.apsusc.2019.144826) abstract

Coupled molecular dynamics-Monte Carlo modeling of gold nanowire surface fasteners, AR Alian and E Mahdi and SA Meguid, APPLIED SURFACE SCIENCE, 507, 145183 (2020). (DOI: 10.1016/j.apsusc.2019.145183) abstract

Enhancement of WSe2 FET Performance Using Low-Temperature Annealing, Z Islam and A Kozhakhmetov and J Robinson and A Haque, JOURNAL OF ELECTRONIC MATERIALS, 49, 3770-3779 (2020). (DOI: 10.1007/s11664-020-08087-w) abstract

Effects of topological constraints on linked ring polymers in solvents of varying quality, ZA Dehaghani and I Chubak and CN Likos and MR Ejtehadi, SOFT MATTER, 16, 3029-3038 (2020). (DOI: 10.1039/c9sm02374g) abstract

Melting and solid-solid transitions of two-dimensional crystals composed of Janus spheres, T Huang and YL Han and Y Chen, SOFT MATTER, 16, 3015-3021 (2020). (DOI: 10.1039/d0sm00023j) abstract

Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)(2) compound as a cathode material for Na-ion batteries, PA Aparicio and NH de Leeuw, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6653-6659 (2020). (DOI: 10.1039/c9cp05559b) abstract

Tunable macroscale structural superlubricity in two-layer graphene via strain engineering, C Androulidakis and EN Koukaras and G Paterakis and G Trakakis and C Galiotis, NATURE COMMUNICATIONS, 11, 1595 (2020). (DOI: 10.1038/s41467-020-15446-y) abstract

Reverse Janssen Effect in Narrow Granular Columns, S Mahajan and M Tennenbaum and SN Pathak and D Baxter and XC Fan and P Padilla and C Anderson and A Fernandez-Nieves and MP Ciamarra, PHYSICAL REVIEW LETTERS, 124, 128002 (2020). (DOI: 10.1103/PhysRevLett.124.128002) abstract

Enhancement of toughness of SiC through compositing SiC-Al interpenetrating phase composites, L Xie and TW Sun and CW He and JC Deng and HG Yi and X Yang and Q Qin and Q Peng, NANOTECHNOLOGY, 31, 135706 (2020). (DOI: 10.1088/1361-6528/ab6468) abstract

Microscopic Origin of Capillary Force Balance at Contact Line, JC Fan and J De Coninck and HA Wu and FC Wang, PHYSICAL REVIEW LETTERS, 124, 125502 (2020). (DOI: 10.1103/PhysRevLett.124.125502) abstract

Thermophysical Properties of Amorphous-Paracrystalline Celluloses by Molecular Dynamics, JL Bregado and FW Tavares and AR Secchi and ISV Segtovich, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000007 (2020). (DOI: 10.1002/mats.202000007) abstract

Effect of pore solution calcium and substrate calcium on PMMA/cement paste interface during early stages of hydration, AK Nagesh and NK Ilango and A Alex and P Ghosh, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 4664-4677 (2020). (DOI: 10.1111/jace.17104) abstract

Revisiting the breakdown of Stokes-Einstein relation in glass-forming liquids with machine learning, ZW Wu and RZ Li, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 276111 (2020). (DOI: 10.1007/s11433-020-1539-4) abstract

Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotube, WC Jeon and JH Lee and JC Kim and SJ Kang and SH Jung and SG Cho and SK Kwak, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 83, 64-71 (2020). (DOI: 10.1016/j.jiec.2019.11.013) abstract

Lattice distortion effect on elastic anisotropy of high entropy alloys, CC Yen and GR Huang and YC Tan and HW Yeh and DJ Luo and KT Hsieh and EW Huang and JW Yeh and SJ Lin and CC Wang and CL Kuo and SY Chang and YC Lo, JOURNAL OF ALLOYS AND COMPOUNDS, 818, 152876 (2020). (DOI: 10.1016/j.jallcom.2019.152876) abstract

Ultrasensitive detection of nucleic acids using deformed graphene channel field effect biosensors, MT Hwang and M Heiranian and Y Kim and S You and J Leem and A Taqieddin and V Faramarzi and YH Jing and I Park and AM van der Zande and S Nam and NR Aluru and R Bashir, NATURE COMMUNICATIONS, 11, 1543 (2020). (DOI: 10.1038/s41467-020-15330-9) abstract

Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water-Ethanol and Water-Urea Mixtures?, YN Zhao and MK Singh and K Kremer and R Cortes-Huerto and D Mukherji, MACROMOLECULES, 53, 2101-2110 (2020). (DOI: 10.1021/acs.macromol.9b02123) abstract

Characteristic Time and Length Scales in Melts of Kremer-Grest Bead- Spring Polymers with Wormlike Bending Stiffness, C Svaneborg and R Everaers, MACROMOLECULES, 53, 1917-1941 (2020). (DOI: 10.1021/acs.macromol.9b02437) abstract

Kremer-Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale, R Everaers and HA Karimi- Varzaneh and F Fleck and N Hojdis and C Svaneborg, MACROMOLECULES, 53, 1901-1916 (2020). (DOI: 10.1021/acs.macromol.9b02428) abstract

Optimization Method for Grooved Surface Structures Regarding the Evaporation Heat Transfer of Ultrathin Liquid Films at the Nanoscale, Q Cao and Z Cui and W Shao, LANGMUIR, 36, 2802-2815 (2020). (DOI: 10.1021/acs.langmuir.9b03989) abstract

Spatially-varying inversion near grain boundaries in MgAl2O4 spinel, BP Uberuaga and R Perriot, RSC ADVANCES, 10, 11737-11742 (2020). (DOI: 10.1039/d0ra00700e) abstract

Synergetic Evolution of Sacrificial Bonds and Strain-Induced Defects Facilitating Large Deformation of the Bi2Te3 Semiconductor, B Huang and GD Li and B Duan and PC Zhai and WA Goddard, ACS APPLIED ENERGY MATERIALS, 3, 3042-3048 (2020). (DOI: 10.1021/acsaem.0c00149) abstract

Decorated Dislocations against Phonon Propagation for Thermal Management, S Giaremis and J Kioseoglou and M Isaiev and I Belabbas and P Komninou and K Termentzidis and P Desmarchelier and A Tanguy, ACS APPLIED ENERGY MATERIALS, 3, 2682-2694 (2020). (DOI: 10.1021/acsaem.9b02368) abstract

Evolution of internal granular structure at the flow-arrest transition, I Srivastava and JB Lechman and GS Grest and LE Silbert, GRANULAR MATTER, 22, 41 (2020). (DOI: 10.1007/s10035-020-1003-6) abstract

Amphiphilic PVCL/TBCHA microgels: From synthesis to characterization in a highly selective solvent, RA Gumerov and E Gau and WJ Xu and A Melle and SA Filippov and AS Sorokina and NA Wolter and A Pich and II Potemkin, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 564, 344-356 (2020). (DOI: 10.1016/j.jcis.2019.12.123) abstract

Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal-organic frameworks, J Park and M Agrawal and DFS Gallis and JA Harvey and JA Greathouse and DS Sholl, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6441-6448 (2020). (DOI: 10.1039/c9cp06788d) abstract

Water plays a dynamical role in a hydrogen-bonded, hexameric supramolecular assembly, A Katiyar and JCF Sovierzoski and PB Calio and AA Vartia and WH Thompson, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6167-6175 (2020). (DOI: 10.1039/c9cp06874k) abstract

The antibacterial activity of p-tert-butylcalix6arene and its effect on a membrane model: molecular dynamics and Langmuir film studies, EC Wrobel and LS de Lara and TAS Carmo and P Castellen and M Lazzarotto and SR de Lazaro and AC Camilo and L Caseli and R Schmidt and CE DeWolf and K Wohnrath, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6154-6166 (2020). (DOI: 10.1039/d0cp00432d) abstract

Phonon coupling induced thermophoresis of water confined in a carbon nanotube, R Rajegowda and A Anandankrishnan and SP Sathian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 6081-6085 (2020). (DOI: 10.1039/d0cp00048e) abstract

Field-enhanced selectivity in nanoconfined ionic transport, K Zhou and ZP Xu, NANOSCALE, 12, 6512-6521 (2020). (DOI: 10.1039/c9nr10731b) abstract

Stretching and breaking of PEO nanofibres. A classical force field and ab initio simulation study, E Bering and AS de Wijn, SOFT MATTER, 16, 2736-2752 (2020). (DOI: 10.1039/d0sm00089b) abstract

Understanding attenuated solvent reorganization energies near electrode interfaces, AM Limaye and W Ding and AP Willard, JOURNAL OF CHEMICAL PHYSICS, 152, 114706 (2020). (DOI: 10.1063/5.0003428) abstract

An atomistic study of shear-band formation during cutting of metallic glasses, KE Avila and S Kuchemann and IA Alhafez and HM Urbassek, JOURNAL OF APPLIED PHYSICS, 127, 115101 (2020). (DOI: 10.1063/1.5141336) abstract

Linking local connectivity to atomic-scale relaxation dynamics in metallic glass-forming systems, ZW Wu and WH Wang, ACTA PHYSICA SINICA, 69, 066101 (2020). (DOI: 10.7498/aps.69.20191870) abstract

The effects of yttrium on the 10-12 twinning behaviour in magnesium alloys: a molecular dynamics study, YC Dou and H Luo and J Zhang, PHILOSOPHICAL MAGAZINE LETTERS, 100, 224-234 (2020). (DOI: 10.1080/09500839.2020.1742939) abstract

Molecular dynamics simulation of sintering of Cu and Au nanoparticles, ZJ Wu and MX Li and S Tian and LX Zhang, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 34, 2050049 (2020). (DOI: 10.1142/S0217979220500496) abstract

Predicting densities and elastic moduli of SiO2-based glasses by machine learning, YJ Hu and G Zhao and MF Zhang and B Bin and T Del Rose and Q Zhao and Q Zu and Y Chen and XK Sun and M de Jong and L Qi, NPJ COMPUTATIONAL MATERIALS, 6, 25 (2020). (DOI: 10.1038/s41524-020-0291-z) abstract

Dynamics of water confined in a graphene nanochannel: dependence of friction on graphene chirality, L Yang and YJ Guo, NANOTECHNOLOGY, 31, 235702 (2020). (DOI: 10.1088/1361-6528/ab76f3) abstract

Molecular dynamics simulation on the formation and development of interlayer dislocations in bilayer graphene, L Yang and H Xu and KH Liu and DY Gao and YF Huang and Q Zhou and ZJ Wu, NANOTECHNOLOGY, 31, 125704 (2020). (DOI: 10.1088/1361-6528/ab5c7e) abstract

Stabilizing mechanism of single-atom catalysts on a defective carbon surface, LP Wu and SL Hu and WS Yu and SP Shen and T Li, NPJ COMPUTATIONAL MATERIALS, 6, 23 (2020). (DOI: 10.1038/s41524-020-0292-y) abstract

Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study, DL Hu and XY Gu and BY Cui and JZ Pei and QP Zhang, ENERGY & FUELS, 34, 3601-3613 (2020). (DOI: 10.1021/acs.energyfuels.9b03740) abstract

Interfacial Concentration Effect Facilitates Heterogeneous Nucleation from Solution, D McKechnie and S Anker and S Zahid and PA Mulheran and J Sefcik and K Johnston, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 2263-2271 (2020). (DOI: 10.1021/acs.jpclett.0c00540) abstract

Impacts of Functional Group Substitution and Pressure on the Thermal Conductivity of ZIF-8, PH Ying and J Zhang and X Zhang and Z Zhong, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 6274-6283 (2020). (DOI: 10.1021/acs.jpcc.0c00597) abstract

Influence of Polarizability on the Prediction of the Electrical Double Layer Structure in a Clay Mesopore: A Molecular Dynamics Study, S Le Crom and C Tournassat and JC Robinet and V Marry, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 6221-6232 (2020). (DOI: 10.1021/acs.jpcc.0c00190) abstract

Interplay between Confinement and Drag Forces Determine the Fate of Amyloid Fibrils, KB Smith and M Wehrli and A Japaridze and S Assenza and C Dekker and R Mezzenga, PHYSICAL REVIEW LETTERS, 124, 118102 (2020). (DOI: 10.1103/PhysRevLett.124.118102) abstract

Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations, S Tsuzuki and T Nakamura and T Morishita and W Shinoda and S Seki and Y Umebayashi and K Ueno and K Dokko and M Watanabe, BATTERIES & SUPERCAPS, 3, 658-667 (2020). (DOI: 10.1002/batt.201900197) abstract

Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields, TS Mahadevan and JC Du, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3676-3690 (2020). (DOI: 10.1111/jace.17059) abstract

Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self-Assembled Monolayer Deposited on Gold, EN Skountzos and F von Wrochem and VG Mavrantzas, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 2000010 (2020). (DOI: 10.1002/mats.202000010) abstract

Graphene Supported MoS2 Structures with High Defect Density for an Efficient HER Electrocatalysts, J Joyner and EF Oliveira and H Yamaguchi and K Kato and S Vinod and DS Galvao and D Salpekar and S Roy and U Martinez and CS Tiwary and S Ozden and PM Ajayan, ACS APPLIED MATERIALS & INTERFACES, 12, 12629-12638 (2020). (DOI: 10.1021/acsami.9b17713) abstract

Hydrogen-modified interaction between lattice dislocations and grain boundaries by atomistic modelling, JQ Li and C Lu and LQ Pei and C Zhang and R Wang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 9174-9187 (2020). (DOI: 10.1016/j.ijhydene.2020.01.103) abstract

Elevated Temperature Compression Behavior of Al-Cu50Zr50 Nano- laminates, P Gupta and K Vaduganathan and N Yedla, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 73, 1579-1585 (2020). (DOI: 10.1007/s12666-020-01933-9) abstract

Nonadiabatic effects and excitonlike states during the insulator-to- metal transition in warm dense hydrogen, ID Fedorov and ND Orekhov and VV Stegailov, PHYSICAL REVIEW B, 101, 100101 (2020). (DOI: 10.1103/PhysRevB.101.100101) abstract

Thermal Stability of pi-Conjugated n-Ethylene-Glycol-Terminated Quaterthiophene Oligomers: A Computational and Experimental Study, M Misra and ZW Liu and BX Dong and SN Patel and PF Nealey and CK Ober and FA Escobedo, ACS MACRO LETTERS, 9, 295-300 (2020). (DOI: 10.1021/acsmacrolett.9b00935) abstract

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In silico study of bio-based epoxy precursors for sustainable and renewable thermosets, B Demir, POLYMER, 191, 122253 (2020). (DOI: 10.1016/j.polymer.2020.122253) abstract

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Mechanistic understanding of the adsorption of natural organic matter by heated aluminum oxide particles (HAOPs) via molecular dynamics simulation, YQ Ma and S Velioglu and MB Tanis-Kanbur and R Wang and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 598, 117651 (2020). (DOI: 10.1016/j.memsci.2019.117651) abstract

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Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties, L Rebuffi and B Mukherjee and S Siboni and APP Young and BPP Williams and CK Tsung and P Scardi, NANOSCALE, 12, 5876-5887 (2020). (DOI: 10.1039/d0nr00182a) abstract

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Liquid exfoliation of multilayer graphene in sheared solvents: A molecular dynamics investigation, S Gravelle and C Kamal and L Botto, JOURNAL OF CHEMICAL PHYSICS, 152, 104701 (2020). (DOI: 10.1063/1.5141515) abstract

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A supertough electro-tendon based on spider silk composites, L Pan and F Wang and Y Cheng and WR Leow and YW Zhang and M Wang and PQ Cai and BH Ji and DC Li and XD Chen, NATURE COMMUNICATIONS, 11, 1332 (2020). (DOI: 10.1038/s41467-020-14988-5) abstract

Effect of Loop Defects on the High Strain Rate Behavior of PEGDA Hydrogels: A Molecular Dynamics Study, K Luo and C Wangari and G Subhash and DE Spearot, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 2029-2039 (2020). (DOI: 10.1021/acs.jpcb.9b11378) abstract

Electrical Double Layer Capacitance of Curved Graphite Electrodes, J Seebeck and P Schiffels and S Schweizer and JR Hill and RH Meissner, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 5515-5521 (2020). (DOI: 10.1021/acs.jpcc.9b10428) abstract

Plasma Synthesis of Spherical Crystalline and Amorphous Electrolyte Nanopowders for Solid-State Batteries, AS Westover and AK Kercher and M Kornbluth and M Naguib and MJ Palmer and DA Cullen and NJ Dudney, ACS APPLIED MATERIALS & INTERFACES, 12, 11570-11578 (2020). (DOI: 10.1021/acsami.9b20812) abstract

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Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials, Y Karaaslan and H Yapicioglu and C Sevik, PHYSICAL REVIEW APPLIED, 13, 034027 (2020). (DOI: 10.1103/PhysRevApplied.13.034027) abstract

Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture, K Sonibare and L Rathnayaka and L Zhang, CONSTRUCTION AND BUILDING MATERIALS, 236, 117577 (2020). (DOI: 10.1016/j.conbuildmat.2019.117577) abstract

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Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan: a ReaxFF based sequential molecular dynamics simulation, XN Huang and XF Zhao and XP Long and XG Dai and KL Zhang and M Li and F Guo and ZQ Qiao and YS Wen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 5154-5162 (2020). (DOI: 10.1039/c9cp05734j) abstract

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Elastocapillarity and rolling dynamics of solid nanoparticles on soft elastic substrates, Y Tian and HY Liang and AVV Dobrynin, SOFT MATTER, 16, 2230-2237 (2020). (DOI: 10.1039/c9sm02280e) abstract

A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo, ML Paleico and J Behler, JOURNAL OF CHEMICAL PHYSICS, 152, 094109 (2020). (DOI: 10.1063/1.5142363) abstract

Phonon Thermal Properties of Heterobilayers with a Molecular Dynamics Study, M Zhang and GH Tang and YF Li and B Fu and XY Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 57 (2020). (DOI: 10.1007/s10765-020-02627-6) abstract

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Structural and dynamic properties of aluminosilicate melts: a molecular dynamics study, M Bouhadja and N Jakse, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 104002 (2020). (DOI: 10.1088/1361-648X/ab58ea) abstract

Indentation-induced plastic behaviour of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminate: an atomic simulation, H Feng and JW Tang and HT Chen and YY Tian and QH Fang and J Li and F Liu, RSC ADVANCES, 10, 9187-9192 (2020). (DOI: 10.1039/d0ra00518e) abstract

Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement, A Goswami and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 5460-5468 (2020). (DOI: 10.1021/acs.jpcc.9b11531) abstract

Na- and K-Doped Li2SiO3 as an Alternative Solid Electrolyte for Solid- State Lithium Batteries, YA Zulueta and MT Nguyen and JA Dawson, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4982-4988 (2020). (DOI: 10.1021/acs.jpcc.9b10003) abstract

Evidence of Facilitated Transport in Crowded Nanopores, A Phan and A Striolo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 1814-1821 (2020). (DOI: 10.1021/acs.jpclett.9b03751) abstract

Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields, P Gao and ZG Huang and HB Yu, JOURNAL OF PHYSICAL CHEMISTRY A, 124, 1698-1704 (2020). (DOI: 10.1021/acs.jpca.9b10441) abstract

Impact of synthetic conditions on the anisotropic thermal conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT): A molecular dynamics investigation, A Cappai and A Antidormi and A Bosin and D Narducci and L Colombo and C Melis, PHYSICAL REVIEW MATERIALS, 4, 035401 (2020). (DOI: 10.1103/PhysRevMaterials.4.035401) abstract

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Coarse-Grained Molecular Dynamics Simulations of Boundary Lubrication on Nanostructured Metal Surfaces, JM Albina and A Kubo and Y Shiihara and Y Umeno, TRIBOLOGY LETTERS, 68, 49 (2020). (DOI: 10.1007/s11249-020-1276-2) abstract

Induced Charge Anisotropy: A Hidden Variable Affecting Ion Transport through Membranes, H Malmir and R Epsztein and M Elimelech and A Haji- Akbari, MATTER, 2, 735-750 (2020). (DOI: 10.1016/j.matt.2019.12.022) abstract

Low-Noise Nanopore Enables In-Situ and Label-Free Tracking of a Trigger-Induced DNA Molecular Machine at the Single-Molecular Level, ZT Zhu and XZ Duan and Q Li and RP Wu and YS Wang and BL Li, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 4481-4492 (2020). (DOI: 10.1021/jacs.0c00029) abstract

Slow Propagation of Ice Binding Limits the Ice-Recrystallization Inhibition Efficiency of PVA and Other Flexible Polymers, PM Naullage and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 4356-4366 (2020). (DOI: 10.1021/jacs.9b12943) abstract

Thermal Transport at Interface Between Single-Layer Graphene and Water Film, GF Chen and J Chen and ZL Wang, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41, 48 (2020). (DOI: 10.1007/s10765-020-02629-4) abstract

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Mechanical Properties of Monolayer MoS2 with Randomly Distributed Defects, MJ Akhter and W Kus and A Mrozek and T Burczynski, MATERIALS, 13, 1307 (2020). (DOI: 10.3390/ma13061307) abstract

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Modeling vibrational behavior of silicon nanowires using accelerated molecular dynamics simulations, HN Pishkenari and P Delafrouz, SCIENTIA IRANICA, 27, 819-827 (2020). (DOI: 10.24200/sci.2019.50398.1680) abstract

Constitutive model for shear-thickening suspensions: Predictions for steady shear with superposed transverse oscillations, JJJ Gillissen and C Ness and JD Peterson and HJ Wilson and ME Cates, JOURNAL OF RHEOLOGY, 64, 353-365 (2020). (DOI: 10.1122/1.5129657) abstract

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The diffusion behaviors at the Cu-Al solid-liquid interface: A molecular dynamics study, AX Mao and JP Zhang and SC Yao and AQ Wang and WY Wang and Y Li and C Qiao and JP Xie and Y Jia, RESULTS IN PHYSICS, 16, 102998 (2020). (DOI: 10.1016/j.rinp.2020.102998) abstract

Thermal properties of graphene-based polymer composite materials: A molecular dynamics study, JJ Chen and BF Liu and XH Gao, RESULTS IN PHYSICS, 16, 102974 (2020). (DOI: 10.1016/j.rinp.2020.102974) abstract

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Numerical study of thermal conductivity based on phosphorene anisotropy: Including 110 direction and related phosphorus nanotubes, F Zhu and H Yin and N Wei and J Wan, MATERIALS TODAY COMMUNICATIONS, 22, 100814 (2020). (DOI: 10.1016/j.mtcomm.2019.100814) abstract

Mechanical properties of monolayer antimony carbide: A molecular dynamics simulation, JW Yan and SY Chen, MATERIALS TODAY COMMUNICATIONS, 22, 100817 (2020). (DOI: 10.1016/j.mtcomm.2019.100817) abstract

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Molecular Dynamics Study of the Interaction of Carbon Nanotubes with Telomeric DNA Fragment Containing Noncanonical G-Quadruplex and i-Motif Forms, T Panczyk and P Wojton and P Wolski, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 21, 1925 (2020). (DOI: 10.3390/ijms21061925) abstract

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A molecular dynamics study of the thermal transport in silicon/germanium nanostructures: From cross-plane to in-plane, ZY Wang, MATERIALS TODAY COMMUNICATIONS, 22, 100822 (2020). (DOI: 10.1016/j.mtcomm.2019.100822) abstract

Combustion of Al nanoparticles coated with ethanol/ether molecules by non -equilibrium molecular dynamics simulations, JP Liu and PG Liu and MJ Wang and WC Wang and FW Lv and RC Sun and YX Yang, MATERIALS TODAY COMMUNICATIONS, 22, 100819 (2020). (DOI: 10.1016/j.mtcomm.2019.100819) abstract

A unified deep neural network potential capable of predicting thermal conductivity of silicon in different phases, R Li and E Lee and T Luo, MATERIALS TODAY PHYSICS, 12, 100181 (2020). (DOI: 10.1016/j.mtphys.2020.100181) abstract

Molecular Dynamics Simulation of the Precipitation of Calcium Silicate Hydrate Nanostructures under Two-Dimensional Confinement by TiO2: Implications for Advanced Concretes, T Du and H Li and M Bauchy, ACS APPLIED NANO MATERIALS, 3, 2176-2184 (2020). (DOI: 10.1021/acsanm.9b02203) abstract

Microstructure characteristics and failure mechanisms of Ti-48Al-2Nb- 2Cr titanium aluminide intermetallic alloy fabricated by directed energy deposition technique, JW Wang and Q Luo and HM Wang and Y Wu and X Cheng and HB Tang, ADDITIVE MANUFACTURING, 32, 101007 (2020). (DOI: 10.1016/j.addma.2019.101007) abstract

Atomistic Simulation Study of Nanoparticle Effect on Nano-Cutting Mechanisms of Single-Crystalline Materials, PY Zhao and Q Zhang and YB Guo and H Liu and ZQ Deng, MICROMACHINES, 11, 265 (2020). (DOI: 10.3390/mi11030265) abstract

The Influence of Gas-Wall and Gas-Gas Interactions on the Accommodation Coefficients for Rarefied Gases: A Molecular Dynamics Study, SM Nejad and S Nedea and A Frijns and D Smeulders, MICROMACHINES, 11, 319 (2020). (DOI: 10.3390/mi11030319) abstract

Estimating the thermal conductivity of CaO-Al2O3 -SiO2 slags by equilibrium molecular dynamics simulations, Z Wang and GH Wen and Q Liu and SH Huang and P Tang and L Yu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 531, 119851 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119851) abstract

Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method, S Gehrke and B Kirchner, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 1146-1158 (2020). (DOI: 10.1021/acs.jced.9b00529) abstract

Effect of polymer-nanoparticle interactions on solvent-driven infiltration of polymer (SIP) into nanoparticle packings: a molecular dynamics study, RB Venkatesh and TR Zhang and N Manohar and KJ Stebe and RA Riggleman and D Lee, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 666-674 (2020). (DOI: 10.1039/c9me00148d) abstract

Surface Energy of Au Nanoparticles Depending on Their Size and Shape, D Holec and P Dumitraschkewitz and D Vollath and FD Fischer, NANOMATERIALS, 10, 484 (2020). (DOI: 10.3390/nano10030484) abstract

Phonon Scattering and Thermal Conductivity of Actinide Oxides with Defects, K Mitchell and J Park and A Resnick and H Homer and EB Farfan, APPLIED SCIENCES-BASEL, 10, 1860 (2020). (DOI: 10.3390/app10051860) abstract

Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride-Water Mixture using Molecular Dynamics Simulations, B Crawford and AE Ismail, POLYMERS, 12, 627 (2020). (DOI: 10.3390/polym12030627) abstract

Atomic Simulation of Nanoindentation on the Regular Wrinkled Graphene Sheet, RN Wang and HS Pang and ML Li and LF Lai, MATERIALS, 13, 1127 (2020). (DOI: 10.3390/ma13051127) abstract

Engineer Energy Dissipation in 3D Graphene Nanolattice Via Reversible Snap-Through Instability, B Ni and HJ Gao, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 031012 (2020). (DOI: 10.1115/1.4045544) abstract

An Atomistic Perspective on the Effect of Strain Rate and Lithium Fraction on the Mechanical Behavior of Silicon Electrodes, F Darbaniyan and X Yan and P Sharma, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 87, 031011 (2020). (DOI: 10.1115/1.4045545) abstract

Interfacial mechanics and shear deformation of indented germanium on silicon (001) using molecular dynamics, VT Pham and TH Fang, VACUUM, 173, 109184 (2020). (DOI: 10.1016/j.vacuum.2020.109184) abstract

Temperature effect on the diffusion welding process and mechanism of B-2-O interface in the Ti2AlNb-based alloy:A molecular dynamics simulation, P Li and LS Wang and SL Yan and M Meng and KM Xue, VACUUM, 173, 109118 (2020). (DOI: 10.1016/j.vacuum.2019.109118) abstract

Manipulating the triboelectric surface charge density of polymers by low-energy helium ion irradiation/implantation, SY Li and Y Fan and HQ Chen and JH Nie and YX Liang and XL Tao and J Zhang and XY Chen and EG Fu and ZL Wang, ENERGY & ENVIRONMENTAL SCIENCE, 13, 896-907 (2020). (DOI: 10.1039/c9ee03307f) abstract

Printed recyclable and self-poled polymer piezoelectric generators through single -walled carbon nanotube templating, NA Shepelin and PC Sherrell and E Goudeli and EN Skountzos and VC Lussini and GW Dicinoski and JG Shapter and AV Ellis, ENERGY & ENVIRONMENTAL SCIENCE, 13, 868-883 (2020). (DOI: 10.1039/c9ee03059j) abstract

Molecular Dynamics simulation based investigation of possible enhancement in strength and ductility of nanocrystalline aluminum by CNT reinforcement, S Pal and PN Babu and BSK Gargeya and CS Becquart, MATERIALS CHEMISTRY AND PHYSICS, 243, 122593 (2020). (DOI: 10.1016/j.matchemphys.2019.122593) abstract

Energy, temperature, and deposition angle dependence of Cd and Te-2 deposited on CdTe, I Khatri and JG Amar, THIN SOLID FILMS, 697, 137798 (2020). (DOI: 10.1016/j.tsf.2020.137798) abstract

Nearly golden-ratio order in Ta metallic glass, YQ Jiang and P Peng, CHINESE PHYSICS B, 29, 046105 (2020). (DOI: 10.1088/1674-1056/ab773f) abstract

Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations, IH Svenum and IG Ringdalen and FL Bleken and J Friis and D Hoche and O Swang, CEMENT AND CONCRETE RESEARCH, 129, 105965 (2020). (DOI: 10.1016/j.cemconres.2019.105965) abstract

Pushing the limits of atomistic simulations towards ultra-high temperature: A machine-learning force field for ZrB2, YH Zhang and A Lunghi and S Sanvito, ACTA MATERIALIA, 186, 467-474 (2020). (DOI: 10.1016/j.actamat.2019.12.060) abstract

Tracing intermediate phases during crystallization in a Ni-Zr metallic glass, SY Liu and QP Cao and X Mu and TD Xu and D Wang and K Stahl and XD Wang and DX Zhang and C Kubel and JZ Jiang, ACTA MATERIALIA, 186, 396-404 (2020). (DOI: 10.1016/j.actamat.2020.01.016) abstract

Dislocation nucleation and evolution at the ferrite-cementite interface under cyclic loadings, LW Liang and YJ Wang and Y Chen and HY Wang and LH Dai, ACTA MATERIALIA, 186, 267-277 (2020). (DOI: 10.1016/j.actamat.2019.12.052) abstract

Martensitic twin boundary migration as a source of irreversible slip in shape memory alloys, ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 186, 50-67 (2020). (DOI: 10.1016/j.actamat.2019.12.043) abstract

Grain boundary properties of elemental metals, H Zheng and XG Li and R Tran and C Chen and M Horton and D Winston and KA Persson and SP Ong, ACTA MATERIALIA, 186, 40-49 (2020). (DOI: 10.1016/j.actamat.2019.12.030) abstract

Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Sigma 11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe, D Utt and A Stukowski and K Albe, ACTA MATERIALIA, 186, 11-19 (2020). (DOI: 10.1016/j.actamat.2019.12.031) abstract

Atomistic simulations of phonon behaviors in isotopically doped graphene with Sierpinski carpet fractal structure, D Han and HZ Fan and XY Wang and L Cheng, MATERIALS RESEARCH EXPRESS, 7, 035020 (2020). (DOI: 10.1088/2053-1591/ab7e4b) abstract

Effect of the structure and morphology of carbon nanotubes on the vibration damping characteristics of polymer-based composites, A Joy and S Varughese and AK Kanjarla and S Sankaran and P Haridoss, NANOSCALE ADVANCES, 2, 1228-1235 (2020). (DOI: 10.1039/c9na00812h) abstract

Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals, JTL Gamler and A Leonardi and XH Sang and KM Koczkur and RR Unocic and M Engel and SE Skrabalak, NANOSCALE ADVANCES, 2, 1105-1114 (2020). (DOI: 10.1039/d0na00061b) abstract

Numerical and Experimental Studies of the Synthesis of Copper Nanoparticles in a High-Pressure Discharge, II Fairushin and AI Saifutdinov and AO Sofronitskiy, HIGH ENERGY CHEMISTRY, 54, 150-153 (2020). (DOI: 10.1134/S0018143920020071) abstract

Identification of montmorillonite particle edge orientations by atomic- force microscopy, SV Kraevsky and C Tournassat and M Vayer and F Warmont and S Grangeon and BFN Wakou and AG Kalinichev, APPLIED CLAY SCIENCE, 186, 105442 (2020). (DOI: 10.1016/j.clay.2020.105442) abstract

Solution-derived monolithic thin films with low adhesion surface, J Park and J Sharma and M Goswami and D Voylov and GG Jang and MG Lassiter and A Marquez-Rossy and G Polizos, SOLAR ENERGY MATERIALS AND SOLAR CELLS, 206, 110302 (2020). (DOI: 10.1016/j.solmat.2019.110302) abstract

Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts, YG Yao and ZY Liu and PF Xie and ZN Huang and TY Li and D Morris and Z Finfrock and JH Zhou and ML Jiao and JL Gao and YM Mao and JW Miao and P Zhang and R Shahbazian- Yassar and C Wang and GF Wang and LB Hu, SCIENCE ADVANCES, 6, eaaz0510 (2020). (DOI: 10.1126/sciadv.aaz0510) abstract

Observations of grain-boundary phase transformations in an elemental metal, T Meiners and T Frolov and RE Rudd and G Dehm and CH Liebscher, NATURE, 579, 375-+ (2020). (DOI: 10.1038/s41586-020-2082-6) abstract

Effects of chain stiffness and shear flow on nanoparticle dispersion and distribution in ring polymer melts, D Wang and FQ Li and XH Wang and SB Li and LL He, JOURNAL OF ZHEJIANG UNIVERSITY-SCIENCE A, 21, 229-239 (2020). (DOI: 10.1631/jzus.A1900530) abstract

Thickness-dependent ion rejection in nanopores, X Zhang and MJ Wei and F Xu and Y Wang, JOURNAL OF MEMBRANE SCIENCE, 601, 117899 (2020). (DOI: 10.1016/j.memsci.2020.117899) abstract

MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films, AZ Summers and JB Gilmer and CR Iacovella and PT Cummings and C McCabe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1779-1793 (2020). (DOI: 10.1021/acs.jctc.9b01183) abstract

Predicting the Mobility Increase of Coarse-Grained Polymer Models from Excess Entropy Differences, GG Rondina and MC Bohm and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1431-1447 (2020). (DOI: 10.1021/acs.jctc.9b01088) abstract

Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models, MK Meinel and F Muller-Plathe, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1411-1419 (2020). (DOI: 10.1021/acs.jctc.9b00943) abstract

Effects of an atomistic modeling approach on predicted mechanical properties of glassy polymers via molecular dynamics, DM Anstine and A Strachan and CM Colina, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025006 (2020). (DOI: 10.1088/1361-651X/ab615c) abstract

Atomistic simulations of vibration and damping in three-dimensional graphene honeycomb nanomechanical resonators, B Li and YL Wei and FC Meng and PF Ou and YY Chen and L Che and C Chen and J Song, SUPERLATTICES AND MICROSTRUCTURES, 139, 106420 (2020). (DOI: 10.1016/j.spmi.2020.106420) abstract

Effect of annealing and deposition of Cu atoms on Ni trench to interface formation and growth mechanisms of Cu coating, AV Pham and TH Fang and AS Tran and TH Chen, SUPERLATTICES AND MICROSTRUCTURES, 139, 106402 (2020). (DOI: 10.1016/j.spmi.2020.106402) abstract

Correlating damage progression to fragmentation at high strain rates using molecular dynamics, BD Huddleston and DE Dickel and N Williams and K Danielson and Y Hammi and AL Bowman and MI Baskes and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025009 (2020). (DOI: 10.1088/1361-651X/ab6364) abstract

Effect of subsurface voids on the nanoindentation of Fe crystals, JA Hofer and CJ Ruestes and EM Bringa and HM Urbassek, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025010 (2020). (DOI: 10.1088/1361-651X/ab6915) abstract

A molecular dynamics simulation study of thermal conductivity anisotropy in beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX), R Chitsazi and MP Kroonblawd and A Pereverzev and T Sewell, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 025008 (2020). (DOI: 10.1088/1361-651X/ab62e3) abstract

Theoretical development and experimental validation on the measurement of temperature by extended X-ray absorption fine structure, Q Ye and Y Hu and XX Duan and H Liu and H Zhang and C Zhang and L Sun and WM Yang and W Xu and Q Cai and ZB Wang and SE Jiang, JOURNAL OF SYNCHROTRON RADIATION, 27, 436-445 (2020). (DOI: 10.1107/S1600577520000752) abstract

Impact of Chromosome Fusions on 3D Genome Organization and Gene Expression in Budding Yeast, M Di Stefano and F Di Giovanni and V Pozharskaia and M Gomar-Alba and D Bau and LB Carey and MA Marti-Renom and M Mendoza, GENETICS, 214, 651-667 (2020). (DOI: 10.1534/genetics.119.302978) abstract

Size- and temperature-dependent specific heat capacity and diffusion constants of ultra-small BaTaO2N nanoparticles, A Kousika and B D'Aguanno and T Thomas, APPLIED NANOSCIENCE, 10, 767-773 (2020). (DOI: 10.1007/s13204-019-01146-7) abstract

Molecular dynamics study on the thermal conductivity of bilayer graphene with nitrogen doping, XL Zhang and JL Zhang and M Yang, SOLID STATE COMMUNICATIONS, 309, 113845 (2020). (DOI: 10.1016/j.ssc.2020.113845) abstract

Particle dynamics predicts shear rheology of soft particle glasses, F Khabaz and M Cloitre and RT Bonnecaze, JOURNAL OF RHEOLOGY, 64, 459-468 (2020). (DOI: 10.1122/1.5129671) abstract

Excess entropy scaling for soft particle glasses, RT Bonnecaze and F Khabaz and L Mohan and M Cloitre, JOURNAL OF RHEOLOGY, 64, 423-431 (2020). (DOI: 10.1122/1.5133852) abstract

Emergent collective colloidal currents generated via exchange dynamics in a broken dimer state, H Massana-Cid and A Ortiz-Ambriz and A Vilfan and P Tierno, SCIENCE ADVANCES, 6, eaaz2257 (2020). (DOI: 10.1126/sciadv.aaz2257) abstract

Limits on gas impermeability of graphene, PZ Sun and Q Yang and WJ Kuang and YV Stebunov and WQ Xiong and J Yu and RR Nair and MI Katsnelson and SJ Yuan and IV Grigorieva and M Lozada-Hidalgo and FC Wang and AK Geim, NATURE, 579, 229-+ (2020). (DOI: 10.1038/s41586-020-2070-x) abstract

CAVIAR: A simulation package for charged particles in environments surrounded by conductive boundaries, M Biagooi and M Samanipour and SA Ghasemi and SN Oskoee, AIP ADVANCES, 10, 035310 (2020). (DOI: 10.1063/1.5140052) abstract

Stable rotation transmission of a CNT-based nanogear drive system with intersecting axes at low temperature, J Shi and Z Cao and JB Wang and JH Shen and K Cai, SURFACE SCIENCE, 693, 121548 (2020). (DOI: 10.1016/j.susc.2019.121548) abstract

Studying temperature effects on electronic and optical properties of cubic CH3NH3SnI3 perovskite, R Sabetvand and ME Ghazi and M Izadifard, JOURNAL OF COMPUTATIONAL ELECTRONICS, 19, 70-79 (2020). (DOI: 10.1007/s10825-020-01443-3) abstract

Ejection of Glycine Molecules Adsorbed on a Water Ice Surface by Swift- heavy Ion Irradiation, C Anders and EM Bringa and HM Urbassek, ASTROPHYSICAL JOURNAL, 891, 21 (2020). (DOI: 10.3847/1538-4357/ab6efe) abstract

A sigmoidal equation for the high strain rate compression of porous metals, CJ Ruestes and GM Bertolino and M Ruda and EM Bringa, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 137, 103431 (2020). (DOI: 10.1016/j.ijimpeng.2019.103431) abstract

Ultrasoft slip-mediated bending in few-layer graphene, EM Han and J Yu and E Annevelink and J Son and DA Kang and K Watanabe and T Taniguchi and E Ertekin and PHY Huang and AM van der Zande, NATURE MATERIALS, 19, 305-+ (2020). (DOI: 10.1038/s41563-019-0529-7) abstract

CFD-DEM model to assess stress-induced anisotropy in undrained granular material, T Foroutan and AA Mirghasemi, COMPUTERS AND GEOTECHNICS, 119, 103318 (2020). (DOI: 10.1016/j.compgeo.2019.103318) abstract

Spontaneous twinning as an accommodation mechanism in monolayer graphene, F Arca and JP Mendez and M Ortiz and MP Ariza, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 80, 103923 (2020). (DOI: 10.1016/j.euromechsol.2019.103923) abstract

Formation of MoS2 from elemental Mo and S using reactive molecular dynamics simulations, RM Chen and A Jusufi and A Schilowitz and A Martini, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 38, 022201 (2020). (DOI: 10.1116/1.5128377) abstract

Ultrafast growth kinetics of titanium dendrites investigated by electrostatic levitation experiments and molecular dynamics simulations, L Wang and L Hu and JF Zhao and B Wei, CHEMICAL PHYSICS LETTERS, 742, 137141 (2020). (DOI: 10.1016/j.cplett.2020.137141) abstract

Coarse-grained modeling of nanocube self-assembly system and transition network analyses, K Imamura and T Yamamoto and H Sato, CHEMICAL PHYSICS LETTERS, 742, 137135 (2020). (DOI: 10.1016/j.cplett.2020.137135) abstract

Self-assembly of graphene sheets actuated by surface topological defects: Toward the fabrication of novel nanostructures and drug delivery devices, YF Wang and CG Wang, APPLIED SURFACE SCIENCE, 505, 144008 (2020). (DOI: 10.1016/j.apsusc.2019.144008) abstract

Crack propagation of Si nanofilm accompanied by initial stage of wet oxidation, Y Sun and Z Zhai and BJ Qiao and SH Tian and XF Chen, APPLIED SURFACE SCIENCE, 505, 144200 (2020). (DOI: 10.1016/j.apsusc.2019.144200) abstract

Investigation of physical properties of epoxy-functionalized graphene nanoplatelets composite coatings on DC-GIL insulators by molecular dynamics simulation, L Shen and L Zou and M Ding and T Zhao and L Zhang and QM Li, APPLIED SURFACE SCIENCE, 505, 144197 (2020). (DOI: 10.1016/j.apsusc.2019.144197) abstract

Development of BMG-B2 nanocomposite structure in HAZ during laser surface processing of ZrCuNiAlTi bulk metallic glasses, RT Mousavian and J Zavasnik and A Heidarzadeh and M Bahramyan and RK Vijayaraghavan and E McCarthy and OM Clarkin and P McNally and D Brabazon, APPLIED SURFACE SCIENCE, 505, 144535 (2020). (DOI: 10.1016/j.apsusc.2019.144535) abstract

Effects of pressure and slurry on removal mechanism during the chemical mechanical polishing of quartz glass using ReaxFF MD, XG Guo and S Yuan and JX Huang and C Chen and RK Kang and ZJ Jin and DM Guo, APPLIED SURFACE SCIENCE, 505, 144610 (2020). (DOI: 10.1016/j.apsusc.2019.144610) abstract

Influence of high stacking-fault energy on the dissociation mechanisms of misfit dislocations at semi-coherent interfaces, H Yang and LG Zhu and RF Zhang and J Zhou and ZM Sun, INTERNATIONAL JOURNAL OF PLASTICITY, 126, 102610 (2020). (DOI: 10.1016/j.ijplas.2019.09.016) abstract

Interaction between a 10(1)over-bar2 twin boundary and grain boundaries in magnesium, J Tang and HD Fan and DA Wei and WT Jiang and QY Wang and XB Tian and X Zhang, INTERNATIONAL JOURNAL OF PLASTICITY, 126, 102613 (2020). (DOI: 10.1016/j.ijplas.2019.10.001) abstract

Relativistic effect inducing drag on fast-moving dislocation in discrete system, S Kim and H Kim and K Kang and SY Kim, INTERNATIONAL JOURNAL OF PLASTICITY, 126, 102629 (2020). (DOI: 10.1016/j.ijplas.2019.11.008) abstract

Investigation of thermal properties of DNA structure with precise atomic arrangement via equilibrium and non-equilibrium molecular dynamics approaches, NA Jolfaei and NA Jolfaei and M Hekmatifar and A Piranfar and D Toghraie and R Sabetvand and S Rostami, COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE, 185, 105169 (2020). (DOI: 10.1016/j.cmpb.2019.105169) abstract

Machine learning maximized Anderson localization of phonons in aperiodic superlattices, PR Chowdhury and C Reynolds and A Garrett and TL Feng and SP Adiga and XL Ruan, NANO ENERGY, 69, 104428 (2020). (DOI: 10.1016/j.nanoen.2019.104428) abstract

Fluctuations in stacking fault energies improve irradiation tolerance of concentrated solid-solution alloys, SJ Zhao, JOURNAL OF NUCLEAR MATERIALS, 530, 151886 (2020). (DOI: 10.1016/j.jnucmat.2019.151886) abstract

An equation of state for xenon/krypton mixtures confined in the nuclear fuels, A Jelea, JOURNAL OF NUCLEAR MATERIALS, 530, 151952 (2020). (DOI: 10.1016/j.jnucmat.2019.151952) abstract

A improved equation of state for Xe gas bubbles in gamma U-Mo fuels, B Beeler and SY Hu and YF Zhang and YP Gao, JOURNAL OF NUCLEAR MATERIALS, 530, 151961 (2020). (DOI: 10.1016/j.jnucmat.2019.151961) abstract

Thermochemical compatibility between La-2(Ce1-xZrx)(2)O-7 and 4 mol% Y2O3 stabilized zirconia after high temperature heat treatment, H Yi and XY Liu and JW Che and GY Liang, CERAMICS INTERNATIONAL, 46, 4142-4147 (2020). (DOI: 10.1016/j.ceramint.2019.10.130) abstract

Visualized tracing of capillary absorption process in cementitious material based on X ray computed tomography, SX Hong and SF Qin and WQ Yao and BW Guo and DS Hou and YX Zhang and W Liu and WW Li and BQ Dong, CEMENT & CONCRETE COMPOSITES, 107, 103487 (2020). (DOI: 10.1016/j.cemconcomp.2019.103487) abstract

Strength of graphene with curvilinear grain boundaries, S Mukherjee and R Alicandri and CV Singh, CARBON, 158, 808-817 (2020). (DOI: 10.1016/j.carbon.2019.11.058) abstract

Interfacial mechanics and viscoelastic properties of patchy graphene oxide reinforced nanocomposites, TJ Li and ZX Meng and S Keten, CARBON, 158, 303-313 (2020). (DOI: 10.1016/j.carbon.2019.10.039) abstract

Modulating mechanical anisotropy of two-dimensional materials by controlling their defects, SH Dong and YX Xia and RY Huang and JH Zhao, CARBON, 158, 77-88 (2020). (DOI: 10.1016/j.carbon.2019.11.085) abstract

Multiscale gas transport behavior in heterogeneous shale matrix consisting of organic and inorganic nanopores, H Yu and JC Fan and J Xia and H Liu and HA Wu, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 75, 103139 (2020). (DOI: 10.1016/j.jngse.2019.103139) abstract

Dislocation emission and crack propagation during thin film buckling on substrate, B Bertin and J Durinck and J Colin, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 185, 202-211 (2020). (DOI: 10.1016/j.ijsolstr.2019.07.025) abstract

Phenomenological models of Bombyx mori silk fibroin and their mechanical behavior using molecular dynamics simulations, M Patel and DK Dubey and SP Singh, MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 108, 110414 (2020). (DOI: 10.1016/j.msec.2019.110414) abstract

Molecular dynamics simulations of ejecta formation in helium-implanted copper, RM Flanagan and EN Hahn and TC Germann and MA Meyers and SJ Fensin, SCRIPTA MATERIALIA, 178, 114-118 (2020). (DOI: 10.1016/j.scriptamat.2019.11.005) abstract

Temperature dependence of grain boundary excess free volume, H Sun and CV Singh, SCRIPTA MATERIALIA, 178, 71-76 (2020). (DOI: 10.1016/j.scriptamat.2019.10.046) abstract

Atomic-scale origin of shear band multiplication in heterogeneous metallic glasses, D Sopu and S Scudino and XL Bian and C Gammer and J Eckert, SCRIPTA MATERIALIA, 178, 57-61 (2020). (DOI: 10.1016/j.scriptamat.2019.11.006) abstract

Combination of the variational iteration method and numerical algorithms for nonlinear problems, XC Wang and QY Xu and SN Atluri, APPLIED MATHEMATICAL MODELLING, 79, 243-259 (2020). (DOI: 10.1016/j.apm.2019.10.034) abstract

The orientation dependence of liquid ordering at alpha-Al2O3/Al solid- liquid interfaces: A molecular dynamics study, R Yan and WZ Sun and SD Ma and T Jing and HB Dong, COMPUTATIONAL MATERIALS SCIENCE, 174, 109489 (2020). (DOI: 10.1016/j.commatsci.2019.109489) abstract

Damage characteristics of aluminum nanorod under hypervelocity impact, YC Wu and JL Shao and HF Zhan, COMPUTATIONAL MATERIALS SCIENCE, 174, 109490 (2020). (DOI: 10.1016/j.commatsci.2019.109490) abstract

Pile-up and heat effect on the mechanical response of SiGe on Si(001) substrate during nanoscratching and nanoindentation using molecular dynamics, VT Pham and TH Fang, COMPUTATIONAL MATERIALS SCIENCE, 174, 109465 (2020). (DOI: 10.1016/j.commatsci.2019.109465) abstract

Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology, JJ Schichtel and A Chattopadhyay, COMPUTATIONAL MATERIALS SCIENCE, 174, 109469 (2020). (DOI: 10.1016/j.commatsci.2019.109469) abstract

The effect of thermal history on the atomic structure and mechanical properties of amorphous alloys, NV Priezjev, COMPUTATIONAL MATERIALS SCIENCE, 174, 109477 (2020). (DOI: 10.1016/j.commatsci.2019.109477) abstract

The wetting characteristics of copper droplets on tungsten surfaces on atomic scale: A molecular dynamics simulation, XJ Lv and CH Guan and ZX Han and HB Zhang and QS Liu, COMPUTATIONAL MATERIALS SCIENCE, 174, 109487 (2020). (DOI: 10.1016/j.commatsci.2019.109487) abstract

Effect of ion implantation on material removal mechanism of 6H-SiC in nano-cutting: A molecular dynamics study, B Liu and ZW Xu and Y Wang and X Gao and RJ Kong, COMPUTATIONAL MATERIALS SCIENCE, 174, 109476 (2020). (DOI: 10.1016/j.commatsci.2019.109476) abstract

A molecular dynamics investigation for predicting the optimum fiber radius and the effect of various parameters on the mechanical properties of carbon nanotube reinforced iron composite, R Ishraaq and SM Nahid and S Chhetri and O Gautam and AM Afsar, COMPUTATIONAL MATERIALS SCIENCE, 174, 109486 (2020). (DOI: 10.1016/j.commatsci.2019.109486) abstract

Thermal resistance analysis of hybrid graphene-boron nitride nanosheets: The effect of geometry, temperature, size, strain and structural defects, KE Eshkalak and S Sadeghzadeh and M Jalaly, COMPUTATIONAL MATERIALS SCIENCE, 174, 109484 (2020). (DOI: 10.1016/j.commatsci.2019.109484) abstract

Machine learning models for the prediction of energy, forces, and stresses for Platinum, J Chapman and R Batra and R Ramprasad, COMPUTATIONAL MATERIALS SCIENCE, 174, 109483 (2020). (DOI: 10.1016/j.commatsci.2019.109483) abstract

Adhesion, intake, and release of nanoparticles by lipid bilayers, S Burgess and ZJ Wang and A Vishnyakov and AV Neimark, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 561, 58-70 (2020). (DOI: 10.1016/j.jcis.2019.11.106) abstract

Cryogenic-temperature-induced phase transformation in a CuZr-based bulk metallic glass composite under tensile stress, P Xue and YJ Huang and SS Jiang and JF Sun, MATERIALS LETTERS, 262, 127065 (2020). (DOI: 10.1016/j.matlet.2019.127065) abstract

Interfacial parameters of Pt/gamma-Al2O3: A first-principle and MD simulation study, HW Li and H Wang and XH Shi, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 117, 113804 (2020). (DOI: 10.1016/j.physe.2019.113804) abstract

Towards the development of nanosprings from confined carbyne chains, B Faria and N Silvestre and C Bernardes and JNC Lopes, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 117, 113831 (2020). (DOI: 10.1016/j.physe.2019.113831) abstract

Development of one-dimensional periodic packing in metallic glass spheres, YY Zhu and H Wang and LK Wu and M Li, SCRIPTA MATERIALIA, 177, 132-136 (2020). (DOI: 10.1016/j.scriptamat.2019.10.026) abstract

Mechanical properties and behavior of glass fiber-reinforced silica aerogel nanocomposites: Insights from all-atom simulations, SP Patil and P Shendye and B Markert, SCRIPTA MATERIALIA, 177, 65-68 (2020). (DOI: 10.1016/j.scriptamat.2019.10.010) abstract

Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe-C based steels, XW Zhou and ME Foster and JA Ronevich and CW San Marchi, JOURNAL OF COMPUTATIONAL CHEMISTRY, 41, 1299-1309 (2020). (DOI: 10.1002/jcc.26176) abstract

Spontaneous propulsion of a water nanodroplet induced by a wettability gradient: a molecular dynamics simulation study, A Mahmood and S Chen and L Chen and CL Chen and D Liu and D Weng and JD Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4805-4814 (2020). (DOI: 10.1039/c9cp06718c) abstract

Hydrophobic hydration and pairwise hydrophobic interaction of Lennard- Jones and Mie particles in different water models, K Zieba and C Czaplewski and A Liwo and G Graziano, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4758-4771 (2020). (DOI: 10.1039/c9cp06627f) abstract

Effects of temperature and grain size on deformation of polycrystalline copper-graphene nanolayered composites, YL Ma and S Zhang and YF Xu and XY Liu and SN Luo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4741-4748 (2020). (DOI: 10.1039/c9cp06830a) abstract

H-Bonding-mediated binding and charge reorganization of proteins on gold nanoparticles, B Meesaragandla and I Garcia and D Biedenweg and J Toro-Mendoza and I Coluzza and LM Liz-Marzan and M Delcea, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 4490-4500 (2020). (DOI: 10.1039/c9cp06371d) abstract

Nucleation and shape dynamics of model nematic tactoids around adhesive colloids, NB Ludwig and KL Weirch and E Alster and TA Witten and ML Gardel and K Dasbiswas and S Vaikuntanathan, JOURNAL OF CHEMICAL PHYSICS, 152, 084901 (2020). (DOI: 10.1063/1.5141997) abstract

Thermodynamics and structural properties of CaO: A molecular dynamics simulation study, CMS Alvares and G Deffrennes and A Pisch and N Jakse, JOURNAL OF CHEMICAL PHYSICS, 152, 084503 (2020). (DOI: 10.1063/1.5141841) abstract

Intrinsically disordered nuclear pore proteins show ideal-polymer morphologies and dynamics, LK Davis and IJ Ford and A Saric and BW Hoogenboom, PHYSICAL REVIEW E, 101, 022420 (2020). (DOI: 10.1103/PhysRevE.101.022420) abstract

Permeation of CO2 and N-2 through glassy poly(dimethyl phenylene) oxide under steady- and presteady-state conditions, M Soniat and M Tesfaye and A Mafi and DJ Brooks and ND Humphrey and LC Weng and B Merinov and WA Goddard and AZ Weber and FA Houle, JOURNAL OF POLYMER SCIENCE, 58, 1207-1228 (2020). (DOI: 10.1002/pol.20200053) abstract

Performing solvation free energy calculations in LAMMPS using the decoupling approach, V Khanna and JI Monroe and MF Doherty and B Peters, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 34, 641-646 (2020). (DOI: 10.1007/s10822-020-00303-3) abstract

On the piezotronic behaviours of wurtzite core-shell nanowires, J Zhang, NANOTECHNOLOGY, 31, 095407 (2020). (DOI: 10.1088/1361-6528/ab5881) abstract

Atomistic origin of amorphous-structure-promoted oxidation of silicon, XF Zhang and YR Duan and XY Dai and T Li and YJ Xia and PR Zheng and H Li and YY Jiang, APPLIED SURFACE SCIENCE, 504, 144437 (2020). (DOI: 10.1016/j.apsusc.2019.144437) abstract

Effect of tool edge radius on material removal mechanism in atomic and close-to-atomic scale cutting, WK Xie and FZ Fang, APPLIED SURFACE SCIENCE, 504, 144451 (2020). (DOI: 10.1016/j.apsusc.2019.144451) abstract

Elucidating the atomic mechanism of the lubricity of graphene on the diamond substrate, B Shen and SL Chen and ZW Huang and Z Ji and Q Lin and ZN Zhang, APPLIED SURFACE SCIENCE, 504, 144372 (2020). (DOI: 10.1016/j.apsusc.2019.144372) abstract

Parametrizing nonbonded interactions between silica and water from first principles, HG Ozcelik and Y Sozen and H Sahin and M Barisik, APPLIED SURFACE SCIENCE, 504, 144359 (2020). (DOI: 10.1016/j.apsusc.2019.144359) abstract

Hybrid activation mechanism of thermal annealing for hydrogen storage of magnesium based on experimental evidence and theoretical validation, ZY Han and ML Yeboah and RQ Jiang and XY Li and SX Zhou, APPLIED SURFACE SCIENCE, 504, 144491 (2020). (DOI: 10.1016/j.apsusc.2019.144491) abstract

Multilayer boron nitride nanofilm as an effective barrier for atomic oxygen irradiation, L Cheng and YB Shi and Y Hao and WS Li and SM Ren and LP Wang, APPLIED SURFACE SCIENCE, 504, 144394 (2020). (DOI: 10.1016/j.apsusc.2019.144394) abstract

Ion Permeability and Selectivity in Composite Nanochannels: Engineering through the End Effects, K Zhou and ZP Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4890-4898 (2020). (DOI: 10.1021/acs.jocc.9b11750) abstract

Effect of the Side-Chain Length in Perfluorinated Sulfonic and Phosphoric Acid-Based Membranes on Nanophase Segregation and Transport: A Molecular Dynamics Simulation Approach, R Lawler and C Caliendo and H Ju and JY Kim and SW Lee and SS Jang, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 1571-1580 (2020). (DOI: 10.1021/acs.jpcb.9b10408) abstract

Dephasing and Decoherence in Vibrational and Electronic Line Shapes, AA Kananenka and SE Strong and JL Skinner, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 1531-1542 (2020). (DOI: 10.1021/acs.jpcb.9b11655) abstract

Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO2, D Mbongo and R Tetot and R Ducher and R Dubourg and N Salles, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 095701 (2020). (DOI: 10.1088/1361-648X/ab559d) abstract

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures, SM Joao and M Andelkovic and L Covaci and TG Rappoport and JMVP Lopes and A Ferreira, ROYAL SOCIETY OPEN SCIENCE, 7, 191809 (2020). (DOI: 10.1098/rsos.191809) abstract

A Universal Machine Learning Algorithm for Large-Scale Screening of Materials, GS Fanourgakis and K Gkagkas and E Tylianakis and GE Froudakis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 3814-3822 (2020). (DOI: 10.1021/jacs.9b11084) abstract

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field, JL Sun and PA Liu and MJ Wang and JP Liu, SCIENTIFIC REPORTS, 10, 3408 (2020). (DOI: 10.1038/s41598-020-60416-5) abstract

Study on Large Deformation Behavior of Polyacrylamide Hydrogel Using Dissipative Particle Dynamics, JC Lei and S Xu and ZQ Li and ZS Liu, FRONTIERS IN CHEMISTRY, 8, 115 (2020). (DOI: 10.3389/fchem.2020.00115) abstract

Self-assembly of glycerol monooleate with the antimicrobial peptide LL-37: a molecular dynamics study, RI Malini and M Zabara and M Gontsarik and K Maniura-Weber and RM Rossi and F Spano and S Salentinig, RSC ADVANCES, 10, 8291-8302 (2020). (DOI: 10.1039/c9ra10037g) abstract

Dispersion and Aggregation of Polymer Grafted Particles in Polymer Nanocomposites Driven by the Hardness and Size of the Grafted Layer Tuned by Attractive Graft-Matrix Interactions, A Kulshreshtha and A Jayaraman, MACROMOLECULES, 53, 1302-1313 (2020). (DOI: 10.1021/acs.macromol.9b02587) abstract

Degradation of Films of Block Copolymers: Molecular Dynamics Simulations, R Sayko and ZL Wang and HY Liang and ML Becker and AV Dobrynin, MACROMOLECULES, 53, 1270-1280 (2020). (DOI: 10.1021/acs.macromol.9b02446) abstract

Surface Rheology and Structure of Model Triblock Copolymers at a Liquid-Vapor Interface: A Molecular Dynamics Study, A Moghimikheirabadi and P Ilg and LMC Sagis and M Kroger, MACROMOLECULES, 53, 1245-1257 (2020). (DOI: 10.1021/acs.macromol.9b01995) abstract

Seeding approach to nucleation in the NVT ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids, P Rosales-Pelaez and I Sanchez-Burgos and C Valeriani and C Vega and E Sanz, PHYSICAL REVIEW E, 101, 022611 (2020). (DOI: 10.1103/PhysRevE.101.022611) abstract

Rotational stability of twisted bilayer graphene, S Bagchi and HT Johnson and HB Chew, PHYSICAL REVIEW B, 101, 054109 (2020). (DOI: 10.1103/PhysRevB.101.054109) abstract

Cutting of Al/Si bilayer systems: molecular dynamics study of twinning, phase transformation, and cracking, VH Vardanyan and ZB Zhang and IA Alhafez and HM Urbassek, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 107, 1297-1307 (2020). (DOI: 10.1007/s00170-020-04985-9) abstract

Role of core-shell energetics on anti-Mackay, chiral stacking in AgCu nanoalloys and thermally induced transition to chiral stacking, M Settem and AK Kanjarla, SCIENTIFIC REPORTS, 10, 3296 (2020). (DOI: 10.1038/s41598-020-60059-6) abstract

Competition between shear localization and tensile detwinning in twinned nanowires, S Yin and GM Cheng and Y Zhu and HJ Gao, PHYSICAL REVIEW MATERIALS, 4, 023603 (2020). (DOI: 10.1103/PhysRevMaterials.4.023603) abstract

Microscopic structure of a heavily irradiated material, PM Derlet and SL Dudarev, PHYSICAL REVIEW MATERIALS, 4, 023605 (2020). (DOI: 10.1103/PhysRevMaterials.4.023605) abstract

One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport, P Kumar and DW Kim and N Rangnekar and H Xu and EO Fetisov and S Ghosh and H Zhang and Q Xiao and M Shete and JI Siepmann and T Dumitrica and B McCool and M Tsapatsis and KA Mkhoyan, NATURE MATERIALS, 19, 443-+ (2020). (DOI: 10.1038/s41563-019-0581-3) abstract

Experimental and simulation study of the high-pressure behavior of squalane and poly-alpha-olefins, IJ Prentice and XJ Liu and OA Nerushev and S Balakrishnan and CR Pulham and PJ Camp, JOURNAL OF CHEMICAL PHYSICS, 152, 074504 (2020). (DOI: 10.1063/1.5139723) abstract

Experimental determination of the temperature-dependent Van Hove function in a Zr80Pt20 liquid, R Ashcraft and Z Wang and DL Abernathy and DG Quirinale and T Egami and KF Kelton, JOURNAL OF CHEMICAL PHYSICS, 152, 074506 (2020). (DOI: 10.1063/1.5144256) abstract

A general topological network criterion for exploring the structure of icy nanoribbons and monolayers, A Goswami and JK Singh, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 3800-3808 (2020). (DOI: 10.1039/c9cp04902a) abstract

Theoretical study on degradation mechanism of ornidazole on anatase TiO2(101) and (001) surfaces, DY Wang and HC Qin and QQ Qin and XY Liu and LC Li, NEW JOURNAL OF CHEMISTRY, 44, 2733-2740 (2020). (DOI: 10.1039/c9nj05659a) abstract

Electrochemical area of graphene-supported metal nanoparticles from an atomistic approach, JC Jimenez-Garcia and JA Olmos-Asar and EE Franceschini and MM Mariscal, JOURNAL OF APPLIED ELECTROCHEMISTRY, 50, 421-429 (2020). (DOI: 10.1007/s10800-020-01399-z) abstract

The nucleation and growth of Helium hubbles at grain boundaries of bcc tungsten: a molecular dynamics simulation, LF Zhou and J Zhang and WH He and D Wang and X Su and DY Yang and YH Li, ACTA PHYSICA SINICA, 69, 046103 (2020). (DOI: 10.7498/aps.69.20191069) abstract

Evolution characteristics and hereditary mechanisms of clusters in rapidly solidified Pd82Si18 alloy, M Gao and YH Deng and DD Wen and ZA Tian and HP Zhao and P Peng, ACTA PHYSICA SINICA, 69, 046401 (2020). (DOI: 10.7498/aps.69.20190970) abstract

Neural Network Force Fields for Metal Growth Based on Energy Decompositions, Q Hu and MY Weng and X Chen and SC Li and F Pan and LW Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 364-1369 (2020). (DOI: 10.1021/acs.jpclett.9b03780) abstract

Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM2IV(PO4)(3), K Pramanik and K Sau and PP Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4001-4009 (2020). (DOI: 10.1021/acs.jpcc.9b11624) abstract

Sorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study, YF Yang and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 1301-1310 (2020). (DOI: 10.1021/acs.jpcb.9b11840) abstract

Relaxation Time Spectrum and Dynamics of Stretched Polymer Chain in Dilute theta Solution: Implicit Solvent Model versus Explicit Solvent Model, N Yao and JT Li and F Gu and HJ Wang and Q Liao, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 1900064 (2020). (DOI: 10.1002/mats.201900064) abstract

Metallic glass-formers in 2D exhibit the same scaling as in 3D between vibrational dynamics and structural relaxation, CA Massa and D Leporini and F Puosi, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 085701 (2020). (DOI: 10.1088/1361-648X/ab539c) abstract

Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface, JA Greathouse and PF Weck and ME Gordon and E Kim and CR Bryan, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 085401 (2020). (DOI: 10.1088/1361-648X/ab5377) abstract

Atomic Diffusion Behavior and Interface Waveform on the Laser Shock Welding of Aluminum to Nickel, F Li and X Wang and XJ Wang and HX Liu, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 29, 1336-1345 (2020). (DOI: 10.1007/s11665-020-04671-7) abstract

Steric Effects Control Dry Friction of H- and F-Terminated Carbon Surfaces, T Reichenbach and L Mayrhofer and T Kuwahara and M Moseler and G Moras, ACS APPLIED MATERIALS & INTERFACES, 12, 8805-8816 (2020). (DOI: 10.1021/acsami.9b18019) abstract

Quenching Thermal Transport in Aperiodic Superlattices: A Molecular Dynamics and Machine Learning Study, P Chakraborty and YD Liu and TF Ma and XX Guo and L Cao and R Hu and Y Wang, ACS APPLIED MATERIALS & INTERFACES, 12, 8795-8804 (2020). (DOI: 10.1021/acsami.9b18084) abstract

Sculpted ultracold neutral plasmas, VS Dharodi and MS Murillo, PHYSICAL REVIEW E, 101, 023207 (2020). (DOI: 10.1103/PhysRevE.101.023207) abstract

The displacement field associated with the freezing of a melt and its role in determining crystal growth kinetics, G Sun and A Hawken and P Harrowell, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 3421-3426 (2020). (DOI: 10.1073/pnas.1915806117) abstract

Anisotropic viscoelastic phase separation in polydisperse hard rods leads to nonsticky gelation, C Ferreiro-Cordova and CP Royall and JS van Duijneveldt, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 3415-3420 (2020). (DOI: 10.1073/pnas.1909357117) abstract

A Dynamic Folded Hairpin Conformation Is Associated with alpha-Globin Activation in Erythroid Cells, AM Chiariello and S Bianco and AM Oudelaar and A Esposito and C Annunziatella and L Fiorillo and M Conte and A Corrado and A Prisco and MSC Larke and JM Telenius and R Sciarretta and F Musella and VJ Buckle and DR Higgs and JR Hughes and M Nicodemi, CELL REPORTS, 30, 2125-2135 (2020). (DOI: 10.1016/j.celrep.2020.01.044) abstract

Effect of Fluorine Patterns on Electronic Transport in Fluorinated Graphene, RD Yamaletdinov and VL Katkov and YA Nikiforov and AV Okotrub and VA Osipov, ADVANCED THEORY AND SIMULATIONS, 3, 1900199 (2020). (DOI: 10.1002/adts.201900199) abstract

Statistical complexity of potential energy landscape as a dynamic signature of the glass transition, D Han and D Wei and PH Cao and YJ Wang and LH Dai, PHYSICAL REVIEW B, 101, 064205 (2020). (DOI: 10.1103/PhysRevB.101.064205) abstract

Structural transition dynamics of the formation of warm dense gold: From an atomic scale view, QY Zeng and JY Dai, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 63, 263011 (2020). (DOI: 10.1007/s11433-019-1466-2) abstract

Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water, RJ Zhao and RC Remsing and JD Weeks, JOURNAL OF STATISTICAL PHYSICS, 180, 721-738 (2020). (DOI: 10.1007/s10955-020-02509-z) abstract

Intermediate Structures of Nucleation and Growth during Solidification of CuO Constrained by Graphene, MK Ge and WJ Yuan and LL Zhou and ZL Deng and M Hu and X Li and J He and W Xi and J Luo, ADVANCED MATERIALS INTERFACES, 7, 1902047 (2020). (DOI: 10.1002/admi.201902047) abstract

Effect of temperature difference on the mechanical responses of ribbon kirigami: Toward the highly stretchable conductors, YF Wang and CG Wang, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 168, 105301 (2020). (DOI: 10.1016/j.ijmecsci.2019.105301) abstract

Molecular dynamics investigation of electric field altered behavior of lithium ion battery electrolytes, B Ravikumar and M Mynam and B Rai, JOURNAL OF MOLECULAR LIQUIDS, 300, 112252 (2020). (DOI: 10.1016/j.molliq.2019.112252) abstract

Melting properties of alkali halides and the cation-anion size difference: A molecular dynamics study, D Zakiryanov and M Kobelev and N Tkachev, FLUID PHASE EQUILIBRIA, 506, 112369 (2020). (DOI: 10.1016/j.fluid.2019.112369) abstract

Ion transport mechanisms in salt-doped polymerized zwitterionic electrolytes, JR Keith and V Ganesan, JOURNAL OF POLYMER SCIENCE, 58, 578-588 (2020). (DOI: 10.1002/pol.20190099) abstract

Molecular dynamics study of pristine and defective hexagonal BN, SiC and SiGe monolayers, K Sadki and FZ Zanane and M Ouahman and LB Drissi, MATERIALS CHEMISTRY AND PHYSICS, 242, 122474 (2020). (DOI: 10.1016/j.matchemphys.2019.122474) abstract

The effect of two layers of graphene with a striped pattern on wettability parameters of the biodroplets, F Akbari and M Foroutan, ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 26, 407-427 (2020). (DOI: 10.1007/s10450-020-00211-w) abstract

Size-dependent elastic modulus of nanoporous Au nanopillars, S Mathesan and D Mordehai, ACTA MATERIALIA, 185, 441-452 (2020). (DOI: 10.1016/j.actamat.2019.12.018) abstract

Mobility of dislocations in aluminum: The role of non-Schmid stress state, K Dang and D Bamney and L Capolungo and DE Spearot, ACTA MATERIALIA, 185, 420-432 (2020). (DOI: 10.1016/j.actamat.2019.12.021) abstract

Fracture in nanoporous gold: An integrated computational and experimental study, N Beets and J Stuckner and M Murayama and D Farkas, ACTA MATERIALIA, 185, 257-270 (2020). (DOI: 10.1016/j.actamat.2019.12.008) abstract

Ultra-high strength and plasticity mediated by partial dislocations and defect networks: Part I: Texture effect, RZ Su and D Neffati and Q Li and SC Xue and J Cho and J Li and J Ding and YF Zhang and CC Fan and HY Wang and Y Kulkarni and XH Zhang, ACTA MATERIALIA, 185, 181-192 (2020). (DOI: 10.1016/j.actamat.2019.11.049) abstract

Prediction of a wide variety of linear complexions in face centered cubic alloys, V Turlo and TJ Rupert, ACTA MATERIALIA, 185, 129-141 (2020). (DOI: 10.1016/j.actamat.2019.11.069) abstract

Formation and stability of long basal-prismatic facets in Mg, K Dang and SJ Wang and MY Gong and RJ McCabe and J Wang and L Capolungo, ACTA MATERIALIA, 185, 119-128 (2020). (DOI: 10.1016/j.actamat.2019.11.070) abstract

A decohesion pathway for hydrogen embrittlement in nickel: Mechanism and quantitative prediction, A Tehranchi and X Zhou and WA Curtin, ACTA MATERIALIA, 185, 98-109 (2020). (DOI: 10.1016/j.actamat.2019.11.062) abstract

Study of amorphous boron carbide (a-BxC) materials using Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC), R Khadka and N Baishnab and G Opletal and R Sakidja, JOURNAL OF NON-CRYSTALLINE SOLIDS, 530, 119783 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119783) abstract

Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes, D Surblys and T Yamada and B Thomsen and T Kawakami and I Shigemoto and J Okabe and T Ogawa and M Kimura and Y Sugita and K Yagi, JOURNAL OF MEMBRANE SCIENCE, 596, 117705 (2020). (DOI: 10.1016/j.memsci.2019.117705) abstract

Atomic insight into water and ion transport in 2D interlayer nanochannels of graphene oxide membranes: Implication for desalination, W Li and L Zhang and XY Zhang and MT Zhang and TF Liu and SG Chen, JOURNAL OF MEMBRANE SCIENCE, 596, 117744 (2020). (DOI: 10.1016/j.memsci.2019.117744) abstract

Multi-Interval Trajectory Recording for Efficient Analyses of Time Correlations, K Hagita and T Murashima, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 89, 024002 (2020). (DOI: 10.7566/JPSJ.89.024002) abstract

Atomic insight into the solidification of Cu melt confined in graphene nanoslits, RR Fang and W Wang and LJ Guo and K Zhang and XH Zhang and H Li, JOURNAL OF CRYSTAL GROWTH, 532, 125382 (2020). (DOI: 10.1016/j.jcrysgro.2019.125382) abstract

Energy localization and excess fluctuations from long-range interactions in equilibrium molecular dynamics, RV Chamberlin and V Mujica and S Izvekov and JP Larentzos, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 540, 123228 (2020). (DOI: 10.1016/j.physa.2019.123228) abstract

Vacancy concentration of films and nanoparticles, G Wang and YS Xu and P Qian and YJ Su, COMPUTATIONAL MATERIALS SCIENCE, 173, 109416 (2020). (DOI: 10.1016/j.commatsci.2019.109416) abstract

Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method, M Soleymanibrojeni and HW Shi and FC Liu and EH Han, COMPUTATIONAL MATERIALS SCIENCE, 173, 109424 (2020). (DOI: 10.1016/j.commatsci.2019.109424) abstract

Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges, P Restuccia and M Ferrario and MC Righi, COMPUTATIONAL MATERIALS SCIENCE, 173, 109400 (2020). (DOI: 10.1016/j.commatsci.2019.109400) abstract

Atomistic modeling of dislocations in a random quinary high-entropy alloy, R Pasianot and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 173, 109366 (2020). (DOI: 10.1016/j.commatsci.2019.109366) abstract

Shock deformation and spallation of Cu bicrystals with (111) twist grain boundaries, XJ Long and X Liu and WL Zhang and YF Peng and GZ Wang, COMPUTATIONAL MATERIALS SCIENCE, 173, 109411 (2020). (DOI: 10.1016/j.commatsci.2019.109411) abstract

Atomistic simulations of the interaction between transmutation-produced Re and grain boundaries in tungsten, LX Liu and YC Chen and N Gao and WY Hu and SF Xiao and F Gao and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 173, 109412 (2020). (DOI: 10.1016/j.commatsci.2019.109412) abstract

The investigation of molecular beam epitaxy growth of GaN by molecular dynamics simulation, K Liang and X Sun and G Wu and LB Zhang and S Liu and ZY Gan, COMPUTATIONAL MATERIALS SCIENCE, 173, 109426 (2020). (DOI: 10.1016/j.commatsci.2019.109426) abstract

BOPcat software package for the construction and testing of tight- binding models and bond-order potentials, AN Ladines and T Hammerschmidt and R Drautz, COMPUTATIONAL MATERIALS SCIENCE, 173, 109455 (2020). (DOI: 10.1016/j.commatsci.2019.109455) abstract

Unified memory in HOOMD-blue improves node-level strong scaling, J Glaser and PS Schwendeman and JA Anderson and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 173, 109359 (2020). (DOI: 10.1016/j.commatsci.2019.109359) abstract

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Mechanical behaviour of kirigami graphene under shear loading, M Gamil and QX Pei and YY Zhang, COMPUTATIONAL MATERIALS SCIENCE, 173, 109462 (2020). (DOI: 10.1016/j.commatsci.2019.109462) abstract

Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti, C Cheng and YL Ma and QL Bao and X Wang and JX Sun and G Zhou and H Wang and YX Liu and DS Xu, COMPUTATIONAL MATERIALS SCIENCE, 173, 109432 (2020). (DOI: 10.1016/j.commatsci.2019.109432) abstract

HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations, JA Anderson and J Glaser and SC Glotzer, COMPUTATIONAL MATERIALS SCIENCE, 173, 109363 (2020). (DOI: 10.1016/j.commatsci.2019.109363) abstract

Study on soot evolution under different hydrogen addition conditions at high temperature by ReaxFF molecular dynamics, J Zhao and YY Lin and K Huang and MY Gu and K Lu and P Chen and Y Wang and BC Zhu, FUEL, 262, 116677 (2020). (DOI: 10.1016/j.fuel.2019.116677) abstract

Effect of water film on oil flow in quartz nanopores from molecular perspectives, SY Zhan and YL Su and ZH Jin and WD Wang and L Li, FUEL, 262, 116560 (2020). (DOI: 10.1016/j.fuel.2019.116560) abstract

Mechanism of atomic and close-to-atomic scale cutting of monocrystalline copper, WK Xie and FZ Fang, APPLIED SURFACE SCIENCE, 503, 144239 (2020). (DOI: 10.1016/j.apsusc.2019.144239) abstract

Atomistic simulation study of GO/HKUST-1 MOF membranes for seawater desalination via pervaporation, M Dahanayaka and R Babicheva and Z Chen and AWK Law and MS Wu and K Zhou, APPLIED SURFACE SCIENCE, 503, 144198 (2020). (DOI: 10.1016/j.apsusc.2019.144198) abstract

Molecular interlayer intercalation of ethanol-water mixture towards GO laminated membranes, W Zhan and ZJ Xu and XN Yang, SEPARATION AND PURIFICATION TECHNOLOGY, 233, 116029 (2020). (DOI: 10.1016/j.seppur.2019.116029) abstract

Liquids relax and unify strain in graphene, LA Belyaeva and L Jiang and A Soleimani and J Methorst and HJ Risselada and GF Schneider, NATURE COMMUNICATIONS, 11, 898 (2020). (DOI: 10.1038/s41467-020-14637-x) abstract

Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook, S Hussain and A Haji-Akbari, JOURNAL OF CHEMICAL PHYSICS, 152, 060901 (2020). (DOI: 10.1063/1.5127780) abstract

The effect of hydrodynamics on the crystal nucleation of nearly hard spheres, G Fiorucci and GM Coli and JT Padding and M Dijkstra, JOURNAL OF CHEMICAL PHYSICS, 152, 064903 (2020). (DOI: 10.1063/1.5137815) abstract

Insights into the pi - pi interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers, R Benda and G Zucchi and E Cances and B Lebental, JOURNAL OF CHEMICAL PHYSICS, 152, 064708 (2020). (DOI: 10.1063/1.5133634) abstract

Superhelices with tunable twisting power directed from supramolecular pairing of focal asymmetry in achiral dendron-jacketed block copolymers, IM Lin and CM Chou and MC Li and RH Guo and CK Lee and HJ Li and YW Chiang and YH Lin and YC Lee and CJ Su and US Jeng and WT Chuang, JOURNAL OF MATERIALS CHEMISTRY C, 8, 1923-1932 (2020). (DOI: 10.1039/c9tc06135e) abstract

Dissipative particle dynamics with energy conservation: Isoenergetic integration and transport properties, FA Soleymani and M Ripoll and G Gompper and DA Fedosov, JOURNAL OF CHEMICAL PHYSICS, 152, 064112 (2020). (DOI: 10.1063/1.5119778) abstract

Ion pair correlations due to interference between solvent polarizations induced in water, P Banerjee and B Bagchi, JOURNAL OF CHEMICAL PHYSICS, 152, 064501 (2020). (DOI: 10.1063/1.5133753) abstract

Response of glassy liquids to thermal gradients, V Vaibhav and J Horbach and P Chaudhuri, PHYSICAL REVIEW E, 101, 022605 (2020). (DOI: 10.1103/PhysRevE.101.022605) abstract

Characterization of entanglements in glassy polymeric ensembles using the Gaussian linking number, R Ahmad and S Paul and S Basu, PHYSICAL REVIEW E, 101, 022503 (2020). (DOI: 10.1103/PhysRevE.101.022503) abstract

Recovery from mechanical degradation of graphene by defect enlargement, BW Zheng and GX Gu, NANOTECHNOLOGY, 31 (2020). (DOI: 10.1088/1361-6528/ab5401) abstract

Diameter-dependent polygonal cross section for holey phenine nanotubes, HT Yu and M Yang and WP Zhu and TEC Chang and JW Jiang, NANOTECHNOLOGY, 31, 085702 (2020). (DOI: 10.1088/1361-6528/ab53a6) abstract

Molecular insights into the thermal stability of gold superlattices, XP Liu and P Lu and H Zhai and FY Xie, NANOTECHNOLOGY, 31, 085704 (2020). (DOI: 10.1088/1361-6528/ab546d) abstract

Effects of Strontium incorporation to Mg-Zn-Ca biodegradable bulk metallic glass investigated by molecular dynamics simulation and density functional theory calculation, SJ Sun and SP Ju and CC Yang and KC Chang and IJ Lee, SCIENTIFIC REPORTS, 10, 2515 (2020). (DOI: 10.1038/s41598-020-58789-8) abstract

Reaction Mechanism of the Aluminum Nanoparticle: Physicochemical Reaction and Heat/Mass Transfer, QZ Chu and BL Shi and LJ Liao and XR Zou and KH Luo and NF Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3886-3894 (2020). (DOI: 10.1021/acs.jpcc.9b11410) abstract

Chirality-Selective Transport of Benzene Molecules on Carbon Nanotubes, Z Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3851-3856 (2020). (DOI: 10.1021/acs.jpcc.9b10706) abstract

Signatures of Ion Pairing and Aggregation in the Vibrational Spectroscopy of Super-Concentrated Aqueous Lithium Bistriflimide Solutions, NHC Lewis and Y Zhang and B Dereka and EV Carino and EJ Maginn and A Tokmakoff, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3470-3481 (2020). (DOI: 10.1021/acs.jpcc.9b10477) abstract

Colloidal particle gel models using many-body potential interactions, H Hatami-Marbini and JB Coulibaly, PHYSICAL REVIEW E, 101, 020601 (2020). (DOI: 10.1103/PhysRevE.101.020601) abstract

Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films, KP Kelley and DE Yilmaz and L Collins and Y Sharma and HN Lee and D Akbarian and ACT van Duin and P Ganesh and RK Vasudevan, PHYSICAL REVIEW MATERIALS, 4, 024407 (2020). (DOI: 10.1103/PhysRevMaterials.4.024407) abstract

Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism, P Grigorev and TD Swinburne and JR Kermode, PHYSICAL REVIEW MATERIALS, 4, 023601 (2020). (DOI: 10.1103/PhysRevMaterials.4.023601) abstract

How imidazolium-based ionic liquids solubilize the poorly soluble ibuprofen? A theoretical study, YP Huang and YH Ji and M Zhang and DF Ouyang, AICHE JOURNAL, 66, e16940 (2020). (DOI: 10.1002/aic.16940) abstract

Silicene Anodes for Lithium-Ion Batteries on Metal Substrates, AY Galashev and KA Ivanichkina, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 167, 050510 (2020). (DOI: 10.1149/1945-7111/ab717a) abstract

Micelle Self-Assembly and Chain Exchange Kinetics of Tadpole Block Copolymers with a Cyclic Corona Block, A Prhashanna and EE Dormidontova, MACROMOLECULES, 53, 982-991 (2020). (DOI: 10.1021/acs.macromol.9b02398) abstract

Effect of Host Incompatibility and Polarity Contrast on Ion Transport in Ternary Polymer-Polymer-Salt Blend Electrolytes, BK Wheatle and NA Lynd and V Ganesan, MACROMOLECULES, 53, 875-884 (2020). (DOI: 10.1021/acs.macromol.9b02510) abstract

Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts, DN Simavilla and AP Sgouros and GG Vogiatzis and C Tzoumanekas and V Georgilas and WMH Verbeeten and DN Theodorou, MACROMOLECULES, 53, 789-802 (2020). (DOI: 10.1021/acs.macromol.9b02088) abstract

Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects, F Schmalz and WA Kopp and LC Kroger and K Leonhard, ACS OMEGA, 5, 2242-2253 (2020). (DOI: 10.1021/acsomega.9b03383) abstract

Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks, HY Chen and RQ Snurr, LANGMUIR, 36, 1372-1378 (2020). (DOI: 10.1021/acs.langmuir.9b03802) abstract

Modeling Enantiomeric Separations as an Interfacial Process Using Amylose Tris(3,5-dimethylphenyl carbamate) (ADMPC) Polymers Coated on Amorphous Silica, XY Wang and CJ Jameson and S Murad, LANGMUIR, 36, 1113-1124 (2020). (DOI: 10.1021/acs.langmuir.9b03248) abstract

Research on microstructure deformation mechanism of crack tip in titanium under tension along different orientations, XS Shi and XT Feng and BW Zhang and Y Sun and WF He and LC Zhou, MOLECULAR SIMULATION, 46, 440-447 (2020). (DOI: 10.1080/08927022.2020.1720915) abstract

Molecular Dynamics Simulation of Displacement Cascades in Nb, XQ Ma and KJ Yang and YQ Xu and XC Du and JJ Zhou and RZ Xiao, ACTA METALLURGICA SINICA, 56, 249-256 (2020). (DOI: 10.11900/0412.1961.2019.00203) abstract

A quantitative criterion for predicting solid-state disordering during high strain rate deformation, MF Becker and D Kovar, JOURNAL OF PHYSICS-CONDENSED MATTER, 33, 065405 (2020). (DOI: 10.1088/1361-648X/abc4ef) abstract

Nano-engineering of the mechanical properties of tobermorite 14 angstrom with graphene via molecular dynamics simulations, B Al-Muhit and F Sanchez, CONSTRUCTION AND BUILDING MATERIALS, 233, 117237 (2020). (DOI: 10.1016/j.conbuildmat.2019.117237) abstract

The unexpected virtue of almost: Exploiting MPI collective operations to approximately coordinate checkpoints, S Levy and KB Ferreira and P Widener, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 32, e4890 (2020). (DOI: 10.1002/cpe.4890) abstract

Communication-aware message matching in MPI, SM Ghazimirsaeed and SH Mirsadeghi and A Afsahi, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 32, e4862 (2020). (DOI: 10.1002/cpe.4862) abstract

Hardware MPI message matching: Insights into MPI matching behavior to inform design, K Ferreira and RE Grant and MJ Levenhagen and S Levy and T Groves, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 32, e5150 (2020). (DOI: 10.1002/cpe.5150) abstract

Peptide Capping Agent Design for Gold (111) Facet by Molecular Simulation and Experimental Approaches, CH Lin and SP Ju and JW Su and DE Li, SCIENTIFIC REPORTS, 10, 2090 (2020). (DOI: 10.1038/s41598-020-59144-7) abstract

Phase behaviour and dynamical features of a two-dimensional binary mixture of active/passive spherical particles, DR Rodriguez and F Alarcon and R Martinez and J Ramirez and C Valeriani, SOFT MATTER, 16, 1162-1169 (2020). (DOI: 10.1039/c9sm01803d) abstract

Exploring the landscape of Buckingham potentials for silica by machine learning: Soft vs hard interatomic forcefields, H Liu and YP Li and ZP Fu and K Li and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 152, 051101 (2020). (DOI: 10.1063/1.5136041) abstract

Dynamic heterogeneity and collective motion in star polymer melts, JP Fan and H Emamy and A Chremos and JF Douglas and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 152, 054904 (2020). (DOI: 10.1063/1.5135731) abstract

A family of all sp(2)-bonded carbon allotropes of topological semimetals with strain-robust nodal-lines, ZQ Zhao and ZH Zhang and WL Guo, JOURNAL OF MATERIALS CHEMISTRY C, 8, 1548-1555 (2020). (DOI: 10.1039/c9tc05470g) abstract

The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory, BK Zhang and Z Lin and HB Chen and LW Wang and F Pan, JOURNAL OF MATERIALS CHEMISTRY A, 8, 2613-2617 (2020). (DOI: 10.1039/c9ta10170e) abstract

Thermal transport in amorphous small organic materials: a mechanistic study, T Zhou and ZH Li and YJ Cheng and YX Ni and S Volz and D Donadio and SY Xiong and WQ Zhang and XH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 3058-3065 (2020). (DOI: 10.1039/c9cp05938e) abstract

Anomalous proton conduction behavior across a nanoporous two- dimensional conjugated aromatic polymer membrane, L Shi and ZX Ying and A Xu and YH Cheng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2978-2985 (2020). (DOI: 10.1039/c9cp06372b) abstract

How does hydrogen bond network analysis reveal the golden ratio of water-glycerol mixtures?, TR Fisher and GB Zhou and YJ Shi and LL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2887-2907 (2020). (DOI: 10.1039/c9cp06246g) abstract

Thermal boundary conductance between high thermal conductivity boron arsenide and silicon, ZY Wei and Z Yang and M Liu and HL Wu and YF Chen and F Yang, JOURNAL OF APPLIED PHYSICS, 127, 055105 (2020). (DOI: 10.1063/1.5139669) abstract

Thermodynamic models for H2O-CO2-H-2 mixtures in near-critical and supercritical regions of water, YB Liu and BY Cao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 4297-4304 (2020). (DOI: 10.1016/j.ijhydene.2019.12.084) abstract

Waterlike anomalies in hard core-soft shell nanoparticles using an effective potential approach: Pinned vs adsorbed polymers, MS Marques and TPO Nogueira and RF Dillenburg and MC Barbosa and JR Bordin, JOURNAL OF APPLIED PHYSICS, 127, 054701 (2020). (DOI: 10.1063/1.5128938) abstract

Acoustic and double elastic shock waves in single-crystal graphene, XJ Long and Y Cai and WR Jian and L Wang and SN Luo, JOURNAL OF APPLIED PHYSICS, 127, 055101 (2020). (DOI: 10.1063/1.5132925) abstract

Dislocation energy and line tension in molecular crystal cyclotetramethylene tetranitramine (beta-HMX), M Khan and CR Picu, JOURNAL OF APPLIED PHYSICS, 127, 055108 (2020). (DOI: 10.1063/1.5140195) abstract

Tunable phonon nanocapacitor built by carbon schwarzite based host- guest system, ZW Zhang and SQ Hu and Q Xi and T Nakayama and S Volz and J Chen and BW Li, PHYSICAL REVIEW B, 101, 081402 (2020). (DOI: 10.1103/PhysRevB.101.081402) abstract

Tandem Molecular Dynamics and Continuum Studies of Shock-Induced Pore Collapse in TATB, PH Zhao and SY Lee and T Sewell and HS Udaykumar, PROPELLANTS EXPLOSIVES PYROTECHNICS, 45, 196-222 (2020). (DOI: 10.1002/prep.201900382) abstract

Atomistic simulations of anisotropic mechanical behavior in non- stoichiometric gadolinia-doped ceria solid electrolytes, TY Guan and ZQ Yang and Y Sun and YH Jing and WF Guo, INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 44, 3547-3557 (2020). (DOI: 10.1002/er.5105) abstract

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network, HS Liu and SH Hahn and MG Ren and M Thiruvillamalai and TM Gross and JC Du and ACT van Duin and SH Kim, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3575-3589 (2020). (DOI: 10.1111/jace.17036) abstract

Countersolvent Electrolytes for Lithium-Metal Batteries, N Piao and X Ji and H Xu and XL Fan and L Chen and SF Liu and MN Garaga and SC Greenbaum and L Wang and CS Wang and XM He, ADVANCED ENERGY MATERIALS, 10, 1903568 (2020). (DOI: 10.1002/aenm.201903568) abstract

Interpolyelectrolyte Complex Dissociation vs Polyelectrolyte Desorption from Oppositely Charged Surface upon Salt Addition, IV Portnov and II Potemkin, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 914-920 (2020). (DOI: 10.1021/acs.jpcb.9b10678) abstract

Atomistic Mechanism of Anisotropic Heat Conduction in the Liquid Crystal 4-Heptyl-4 '-cyanobiphenyl: All-Atom Molecular Dynamics, R Sasaki and Y Takahashi and Y Hayashi and S Kawauchi, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 881-889 (2020). (DOI: 10.1021/acs.jpcb.9b08158) abstract

Crowding-Induced Uncompetitive Inhibition of Lactate Dehydrogenase: Role of Entropic Pushing, M Matic and S Saurabh and J Hamacek and F Piazza, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 727-734 (2020). (DOI: 10.1021/acs.jpcb.9b09596) abstract

Molecular Dynamics Study of Tension Process of Ni-Based Superalloy, H Li and W Du and Y Liu, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 33, 741-750 (2020). (DOI: 10.1007/s40195-020-01004-4) abstract

The beta(1) Triad-Related Configurations in a Mg-RE Alloy, YM Zhu and H Zhang and SW Xu and JF Nie, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 51, 1887-1896 (2020). (DOI: 10.1007/s11661-020-05651-1) abstract

The role of urea in the solubility of cellulose in aqueous quaternary ammonium hydroxide, MG Walters and AD Mando and WM Reichert and CW West and KN West and BD Rabideau, RSC ADVANCES, 10, 5919-5929 (2020). (DOI: 10.1039/c9ra07989k) abstract

Mechanical Strength Management of Polymer Composites through Tuning Transient Networks, XZ Cao and H Merlitz and CX Wu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 710-715 (2020). (DOI: 10.1021/acs.jpclett.9b03697) abstract

First-Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase, Q An and WL Johnson and K Samwer and SL Corona and WA Goddard, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 632-645 (2020). (DOI: 10.1021/acs.jpclett.9b03699) abstract

Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces, YW Zhang and HB de Aguiar and JT Hynes and D Laage, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 624-631 (2020). (DOI: 10.1021/acs.jpclett.9b02924) abstract

Size-Dependent Electrochemical Properties of Pure Metallic Nanoparticles, HX Ma and PP Gao and P Qian and YJ Su, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3403-3409 (2020). (DOI: 10.1021/acs.jpcc.9b10962) abstract

Controllable Explosion of Nanobomb by Modifying Nanocontainer and External Shocks, WC Jeon and JH Lee and JC Kim and SH Jung and SG Cho and SK Kwak, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3341-3351 (2020). (DOI: 10.1021/acs.jpcc.9b09140) abstract

Zeta Potential Determination from Molecular Simulations, D Biriukov and P Fibich and M Predota, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 3159-3170 (2020). (DOI: 10.1021/acs.jpcc.9b11371) abstract

Heat transport behavior of bicrystal ZnO containing tilt grain boundary, YG Liu and YQ Bian and ZH Han, ACTA PHYSICA SINICA, 69, 033101 (2020). (DOI: 10.7498/aps.69.20190627) abstract

Zr segregation in Ni-Zr alloy: implication on deformation mechanism during shear loading and bending creep, S Pal and KV Reddy and DE Spearot, JOURNAL OF MATERIALS SCIENCE, 55, 6172-6186 (2020). (DOI: 10.1007/s10853-020-04411-1) abstract

Grain-Size-Dependent Grain Boundary Deformation during Yielding in Nanocrystalline Materials Using Atomistic Simulations, SS Rajaram and A Gupta and GB Thompson and J Gruber and A Jablokow and GJ Tucker, JOM, 72, 1745-1754 (2020). (DOI: 10.1007/s11837-020-04036-4) abstract

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid, L Wang and JJ Hoyt and N Wang and N Provatas and CW Sinclair, NATURE COMMUNICATIONS, 11, 724 (2020). (DOI: 10.1038/s41467-020-14530-7) abstract

3D Graphene as an Unconventional Support Material for Ionic Liquid Membranes: Computational Insights into Gas Separations, F Rahmani and S Nouranian and YC Chiew, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 2203-2210 (2020). (DOI: 10.1021/acs.iecr.9b05475) abstract

110th Anniversary: Particle Size Effect on Enhanced Graphitization and Electrical Conductivity of Suspended Gold/Carbon Composite Nanofibers, K Mondal and T Maitra and AK Srivastava and G Pawar and MD McMurtrey and A Sharma, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59, 1944-1952 (2020). (DOI: 10.1021/acs.iecr.9b06592) abstract

Controlled Manipulation and Multiscale Modeling of Suspended Silicon Nanostructures under Site-Specific Ion Irradiation, V Garg and B Kamaliya and RK Singh and AS Panwar and J Fu and RG Mote, ACS APPLIED MATERIALS & INTERFACES, 12, 6581-6589 (2020). (DOI: 10.1021/acsami.9b17941) abstract

Bio-inspired self-folding strategy to break the trade-off between strength and ductility in carbon-nanoarchitected materials, XZ Jia and Z Liu and EL Gao, NPJ COMPUTATIONAL MATERIALS, 6, 13 (2020). (DOI: 10.1038/s41524-020-0279-8) abstract

Unveiling the influence of interfacial bonding and dynamics on solid/liquid interfacial structures: An ab initio molecular dynamics study of (0001) sapphire-liquid Al interfaces, SD Ma and R Yan and NF Zong and RL Davidchack and T Jing and HB Dong, PHYSICAL REVIEW MATERIALS, 4, 023401 (2020). (DOI: 10.1103/PhysRevMaterials.4.023401) abstract

Quantifying the pressure-dependence of work of adhesion in silicon- diamond contacts, RM Chen and SB Vishnubhotla and SR Khanal and TDB Jacobs and A Martini, APPLIED PHYSICS LETTERS, 116, 051602 (2020). (DOI: 10.1063/1.5127533) abstract

Supergiant elasticity and fracture of 3D spirally wound MoS2, JY Wu and JY He and P Ariza and M Ortiz and ZL Zhang, INTERNATIONAL JOURNAL OF FRACTURE, 223, 39-52 (2020). (DOI: 10.1007/s10704-020-00427-5) abstract

Understanding the cavitation and crazing behavior in the polymer nanocomposite by tuning shape and size of nanofiller, H Zhang and RB Ma and DD Luo and W Xu and YF Zhao and XY Zhao and YY Gao and LQ Zhang, POLYMER, 188, 122103 (2020). (DOI: 10.1016/j.polymer.2019.122103) abstract

Latent tracks of swift Bi ions in Si3N4, AJ van Vuuren and A Ibrayeva and RA Rymzhanov and A Zhalmagambetova and JH O'Connell and VA Skuratov and V Uglov and SV Zlotski and AE Volkov and M Zdorovets, MATERIALS RESEARCH EXPRESS, 7, 025512 (2020). (DOI: 10.1088/2053-1591/ab72d3) abstract

Thermal Transport in Graphene Oxide Films: Theoretical Analysis and Molecular Dynamics Simulation, Y Yang and D Zhong and YL Liu and DH Meng and LN Wang and N Wei and GH Ren and RX Yan and Y Kang, NANOMATERIALS, 10, 285 (2020). (DOI: 10.3390/nano10020285) abstract

Adsorption and Diffusion of Hydrogen in Carbon Honeycomb, Q Qin and TW Sun and HX Wang and P Brault and HJ An and L Xie and Q Peng, NANOMATERIALS, 10, 344 (2020). (DOI: 10.3390/nano10020344) abstract

Atomistic Study of Interactions between Intrinsic Kink Defects and Dislocations in Twin Boundaries of Nanotwinned Copper during Nanoindentation, XW Hu and YS Ni and ZL Zhang, NANOMATERIALS, 10, 221 (2020). (DOI: 10.3390/nano10020221) abstract

Effect of Cold-Sintering Parameters on Structure, Density, and Topology of Fe-Cu Nanocomposites, A Tsukanov and D Ivonin and I Gotman and EY Gutmanas and E Grachev and A Peryikov and M Lerner, MATERIALS, 13, 541 (2020). (DOI: 10.3390/ma13030541) abstract

Investigation of Tool and Workpiece Interaction on Surface Quality While Diamond Turning of Copper Beryllium Alloy, A Sharma and SS Joshi and D Datta and R Balasubramaniam, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME, 142, 021011 (2020). (DOI: 10.1115/1.4045721) abstract

Effect of Pressure on Boundary Slip of Thin Film Lubrication Using Atomistic Simulation, L Pan and H Zhang and SP Lu and YH Chen, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 35, 47-52 (2020). (DOI: 10.1007/s11595-020-2225-5) abstract

ReaxFF Study of Ethanol Oxidation in O-2/N-2 and O-2/CO2 Environments at High Temperatures, S Arvelos and CE Hori, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 700-713 (2020). (DOI: 10.1021/acs.jcim.9b00886) abstract

Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse- Grained Model: Micelles, Bicelles, and Reverse Micelles, RM de Souza and RH Ratochinski and M Karttunen and LG Dias, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 522-536 (2020). (DOI: 10.1021/acs.jcim.9b00790) abstract

Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries, RM de Souza and LJA de Siqueira and M Karttunen and LG Dias, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 485-499 (2020). (DOI: 10.1021/acs.jcim.9b00750) abstract

GEMS-Pack: A Graphical User Interface for the Packmol Program, LA Silva and JCG Correia, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 439-443 (2020). (DOI: 10.1021/acs.jcim.9b00740) abstract

Hydrate Production Philosophy and Thermodynamic Calculations, B Kvamme and JZ Zhao and N Wei and WT Sun and N Saeidi and J Pei and T Kuznetsova, ENERGIES, 13, 672 (2020). (DOI: 10.3390/en13030672) abstract

Molecular Dynamics Simulations of Vacancy Generation and Migration near a Monocrystalline Silicon Surface during Energetic Cluster Ion Implantation, GY Liang and HW Zhong and YN Wang and SJ Zhang and MF Xu and SC Kuang and JH Ren and N Zhang and S Yan and X Yu and GE Remnev and XY Le, COATINGS, 10, 146 (2020). (DOI: 10.3390/coatings10020146) abstract

Atomistic simulation of mechanical properties of tungsten-hydrogen system and hydrogen diffusion in tungsten, L Chen and JL Fan and HR Gong, SOLID STATE COMMUNICATIONS, 306, 113772 (2020). (DOI: 10.1016/j.ssc.2019.113772) abstract

Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene, KW Hall and TW Sirk and S Percec and ML Klein and W Shinoda, POLYMERS, 12, 447 (2020). (DOI: 10.3390/polym12020447) abstract

Enhanced Transport of Shape and Rigidity-Tuned alpha-Lactalbumin Nanotubes across Intestinal Mucus and Cellular Barriers, C Bao and B Liu and B Li and JJ Chai and LW Zhang and LL Jiao and D Li and ZQ Yu and FZ Ren and XH Shi and Y Li, NANO LETTERS, 20, 1352-1361 (2020). (DOI: 10.1021/acs.nanolett.9b04841) abstract

Stochastic Stress Jumps Due to Soliton Dynamics in Two-Dimensional van der Waals Interfaces, S Kim and E Annevelink and E Han and J Yu and PY Huang and E Ertekin and AM van der Zande, NANO LETTERS, 20, 1201-1207 (2020). (DOI: 10.1021/acs.nanolett.9b04619) abstract

Double Moire with a Twist: Supermoire in Encapsulated Graphene, M Andelkovic and SP Milovanovic and L Covaci and FM Peeters, NANO LETTERS, 20, 979-988 (2020). (DOI: 10.1021/acs.nanolett.9b04058) abstract

Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene, M Fleischmann and R Gupta and F Wullschlager and S Theil and D Weckbecker and V Meded and S Sharma and B Meyer and S Shallcross, NANO LETTERS, 20, 971-978 (2020). (DOI: 10.1021/acs.nanolett.9b04027) abstract

Few-Wall Carbon Nanotube Coils, D Nakar and G Gordeev and LD Machado and R Popovitz-Biro and K Rechav and EF Oliveira and P Kusch and A Jorio and DS Galvao and S Reich and E Joselevich, NANO LETTERS, 20, 953-962 (2020). (DOI: 10.1021/acs.nanolett.9b03977) abstract

Slippery and Wear-Resistant Surfaces Enabled by Interface Engineered Graphene, N Dwivedi and T Patra and JB Lee and RJ Yeo and S Srinivasan and T Dutta and K Sasikumar and C Dhand and S Tripathy and MSM Saifullah and A Danner and SAR Hashmi and AK Srivastava and JH Ahn and SKRS Sankaranarayanan and H Yang and CS Bhatia, NANO LETTERS, 20, 905-917 (2020). (DOI: 10.1021/acs.nanolett.9b03650) abstract

Microscopic Richtmyer-Meshkov instability under strong shock, PY Sun and JC Ding and SH Huang and XS Luo and W Cheng, PHYSICS OF FLUIDS, 32, 024109 (2020). (DOI: 10.1063/1.5143327) abstract

Large deformation of a conductive nanodroplet in a strong electric field, QC Nie and YG Huang and ZP Yin and HS Fang, PHYSICS OF FLUIDS, 32, 022006 (2020). (DOI: 10.1063/1.5140589) abstract

Crystalline Cellulose under Pyrolysis Conditions: The Structure- Property Evolution via Reactive Molecular Dynamics Simulations, Q Qiao and XB Li and LL Huang, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 360-372 (2020). (DOI: 10.1021/acs.jced.9b00701) abstract

Atomistic simulations of helium, hydrogen, and self-interstitial diffusion inside dislocation cores in tungsten, N Mathew and D Perez and E Martinez, NUCLEAR FUSION, 60, 026013 (2020). (DOI: 10.1088/1741-4326/ab6061) abstract

Atomistic study on the pressure dependence of the melting point of NdFe12, C Skelland and SC Westmoreland and T Ostler and RFL Evans and RW Chantrell and M Yano and T Shoji and A Kato and M Ito and M Winklhofer and G Zimanyi and J Fischbacher and T Schrefl and G Hrkac, AIP ADVANCES, 10, 025130 (2020). (DOI: 10.1063/1.5130450) abstract

Atomic simulation of mechanical properties of irradiated iron, L Ma and CS Li and AL Zhang and WY Hu, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 31, 2050027 (2020). (DOI: 10.1142/S0129183120500278) abstract

Elastic stiffness tensors of Zr-xNb alloy in the presence of defects: A molecular dynamics study, MR Basaadat and M Payami, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 31, 2050028 (2020). (DOI: 10.1142/S012918312050028X) abstract

Nanocutting mechanism of 6H-SiC investigated by scanning electron microscope online observation and stress-assisted and ion implant- assisted approaches, ZW Xu and L Liu and ZD He and DY Tian and A Hartmaier and JJ Zhang and XC Luo and M Rommel and K Nordlund and GX Zhang and FZ Fang, INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY, 106, 3869-3880 (2020). (DOI: 10.1007/s00170-019-04886-6) abstract

Nafion Ionomer Dispersion in Mixtures of 1-Propanol and Water Based on the Martini Coarse-Grained Model, T Mabuchi and SF Huang and T Tokumasu, JOURNAL OF POLYMER SCIENCE, 58, 487-499 (2020). (DOI: 10.1002/pol.20190101) abstract

Transport Property of Methane and Ethane in K-Illite Nanopores of Shale: Insights from Molecular Dynamic Simulations, L Zhang and C Liu and Y Liu and QB Li and QL Cheng and SY Cai, ENERGY & FUELS, 34, 1710-1719 (2020). (DOI: 10.1021/acs.energyfuels.9b04255) abstract

Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose, L Atmani and PL Valdenaire and RJM Pellenq and C Bichara and H Van Damme and ACT van Duin and FJ Ulm and JM Leyssale, ENERGY & FUELS, 34, 1537-1547 (2020). (DOI: 10.1021/acs.energyfuels.9b03681) abstract

Compressibility of Supercritical Methane in Nanopores: A Molecular Simulation Study, NJ Corrente and CD Dobrzanski and GY Gor, ENERGY & FUELS, 34, 1506-1513 (2020). (DOI: 10.1021/acs.energyfuels.9b03592) abstract

Modeling the Effect of Maturity on the Elastic Moduli of Kerogen Using Atomistic Simulations, A Kashinath and M Szulczewski and AH Dogru, ENERGY & FUELS, 34, 1378-1385 (2020). (DOI: 10.1021/acs.energyfuels.9b03221) abstract

Influence of Pore Structure on Shale Gas Recovery with CO2 Sequestration: Insight Into Molecular Mechanisms, J Liu and H Xie and Q Wang and SY Chen and ZM Hu, ENERGY & FUELS, 34, 1240-1250 (2020). (DOI: 10.1021/acs.energyfuels.9b02643) abstract

Instantaneous shear modulus of Yukawa fluids across coupling regimes, SA Khrapak and BA Klumov, PHYSICS OF PLASMAS, 27, 024501 (2020). (DOI: 10.1063/1.5140858) abstract

Application of a coarse-grained model for the design of complex supramolecular networks, L Baran and W Rzysko, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 484-492 (2020). (DOI: 10.1039/c9me00122k) abstract

Nanoparticles shape-specific emergent behaviour on liquid crystal droplets, Z Sumer and A Striolo, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 449-460 (2020). (DOI: 10.1039/c9me00153k) abstract

Nanoindentation response of nanocrystalline copper via molecular dynamics: Grain-size effect, JJ Li and BB Lu and YH Zhang and HJ Zhou and GM Hu and R Xia, MATERIALS CHEMISTRY AND PHYSICS, 241, 122391 (2020). (DOI: 10.1016/j.matchemphys.2019.122391) abstract

Molecular dynamics simulation of the interaction of uranium (VI) with the C-S-H phase of cement in the presence of gluconate, I Androniuk and AG Kalinichev, APPLIED GEOCHEMISTRY, 113, 104496 (2020). (DOI: 10.1016/j.apgeochem.2019.104496) abstract

Hyper-Cross-Linked Polymers for the Capture of Aromatic Volatile Compounds, G Paul and F Begni and A Melicchio and G Golemme and C Bisio and D Marchi and M Cossi and L Marchese and G Gatti, ACS APPLIED POLYMER MATERIALS, 2, 647-658 (2020). (DOI: 10.1021/acsapm.9b01000) abstract

Structures of Partially Fluorinated Bottlebrush Polymers in Thin Films, D Chang and M Lorenz and MJ Burch and OS Ovchinnikova and K Hong and BG Sumpter and JMY Carrillo, ACS APPLIED POLYMER MATERIALS, 2, 209-219 (2020). (DOI: 10.1021/acsapm.9b00763) abstract

Molecular dynamics simulation and theoretical study on heat capacities of supercritical H2O/CO2 mixtures, XM Yang and YY Feng and JH Jin and YB Liu and BY Cao, JOURNAL OF MOLECULAR LIQUIDS, 299, 112133 (2020). (DOI: 10.1016/j.molliq.2019.112133) abstract

Molecular dynamics investigations on the effect of Na2O on the structure and properties of blast furnace slag under different basicity conditions, CH Jiang and HX Zhang and ZX Xiong and S Chen and KJ Li and JL Zhang and W Liang and MM Sun and ZM Wang and L Wang, JOURNAL OF MOLECULAR LIQUIDS, 299, 112195 (2020). (DOI: 10.1016/j.molliq.2019.112195) abstract

Assessing salt-surfactant synergistic effects on interfacial tension from molecular dynamics simulations, G Alonso and P Gamallo and A Mejia and R Sayos, JOURNAL OF MOLECULAR LIQUIDS, 299, 112223 (2020). (DOI: 10.1016/j.molliq.2019.112223) abstract

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model, R Anderson and A Biong and DA Gomez- Gualdron, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 1271-1283 (2020). (DOI: 10.1021/acs.jctc.9b00940) abstract

Inter-granular fracture toughness of bi-crystalline graphene nanosheets, PK Verma and BB Sharma and A Chaurasia and A Parashar, DIAMOND AND RELATED MATERIALS, 102, 107667 (2020). (DOI: 10.1016/j.diamond.2019.107667) abstract

Evaluation of thermal conductivity and its structural dependence of a single nanodiamond using molecular dynamics simulation, H Matsubara and G Kikugawa and T Bessho and T Ohara, DIAMOND AND RELATED MATERIALS, 102, 107669 (2020). (DOI: 10.1016/j.diamond.2019.107669) abstract

On the buckling behavior of functionalized single- and double-walled carbon nanotubes with azobenzene in the aqueous environment: a molecular dynamics study, A Ameri and S Ajori and R Ansari, STRUCTURAL CHEMISTRY, 31, 371-384 (2020). (DOI: 10.1007/s11224-019-01418-6) abstract

Rapid transport of germ-mimetic nanoparticles with dual conformational polyethylene glycol chains in biological tissues, YW Yang and FL Tian and D Nie and Y Liu and K Qian and MR Yu and AH Wang and YQ Zhang and XH Shi and Y Gan, SCIENCE ADVANCES, 6, eaay9937 (2020). (DOI: 10.1126/sciadv.aay9937) abstract

Dislocation-oxide interaction in Y2O3 embedded Fe: A molecular dynamics simulation study, MM Azeem and QY Wang and ZY Li and Y Zhang, NUCLEAR ENGINEERING AND TECHNOLOGY, 52, 337-343 (2020). (DOI: 10.1016/ abstract

The structure of gold nanoparticles: molecular dynamics modeling and its verification by X-ray diffraction, M Kaminski and K Jurkiewicz and A Burian and A Brodka, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 53, 1-8 (2020). (DOI: 10.1107/S1600576719014511) abstract

Effects of anisotropy on single-crystal SiO2 in nano-metric cutting, JX Chen and MY Li and F Wang and LH Lu and JB Qin and QQ Shang and XX Miao and LF Niu and H Liu and GR Zhou and XD Yuan and HM Pen, ADVANCES IN MECHANICAL ENGINEERING, 12, 1687814019895163 (2020). (DOI: 10.1177/1687814019895163) abstract

Stability of small vacancy clusters in tungsten by molecular dynamics, J Fikar and R Schaublin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 464, 56-59 (2020). (DOI: 10.1016/j.nimb.2019.11.044) abstract

The structural rearrangement with secondary reinforcement in graphene/nanotwinned copper nanocomposites: A molecular dynamics study, C Zhang and C Lu and LQ Pei and JQ Li and R Wang, COMPOSITES PART B-ENGINEERING, 182, 107610 (2020). (DOI: 10.1016/j.compositesb.2019.107610) abstract

Symmetric tilt grain boundary evolution during the growth of copper thin films: Molecular dynamics simulation, XG Zhu and XL Cheng, PHYSICA B-CONDENSED MATTER, 578, 411838 (2020). (DOI: 10.1016/j.physb.2019.411838) abstract

Molecular dynamics simulations on nanocrystalline super-elastic NiTi shape memory alloy by addressing transformation ratchetting and its atomic mechanism, B Wang and GZ Kang and WP Wu and K Zhou and QH Kan and C Yu, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 374-394 (2020). (DOI: 10.1016/j.ijplas.2019.10.009) abstract

Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov- Sachs interfaces: Relation between interfacial structure and plasticity, D Choudhuri and SG Srinivasan and RS Mishra, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 191-209 (2020). (DOI: 10.1016/j.ijplas.2019.09.014) abstract

Interaction of dislocation with GP zones or theta '' phase precipitates in aluminum: Atomistic simulations and dislocation dynamics, VS Krasnikov and AE Mayer and VV Pogorelko and FT Latypov and AA Ebel, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 169-190 (2020). (DOI: 10.1016/j.ijplas.2019.09.008) abstract

Atomistic investigation on superelasticity of NiTi shape memory alloy with complex microstructures based on molecular dynamics simulation, YQ Zhang and SY Jiang and M Wang, INTERNATIONAL JOURNAL OF PLASTICITY, 125, 27-51 (2020). (DOI: 10.1016/j.ijplas.2019.09.001) abstract

Anomalous structure of MgCO3 liquid and the buoyancy of carbonatite melts, SM Hurt and AS Wolf, EARTH AND PLANETARY SCIENCE LETTERS, 531, 115927 (2020). (DOI: 10.1016/j.epsl.2019.115927) abstract

The role of the substrate roughness in contact angle hysteresis and dynamic deviation, Q Liu and JP Yu and H Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 148, 118985 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.118985) abstract

Molecular insight into the oil extraction and transport in CO2 flooding with reservoir depressurization, TM Fang and YN Zhang and YG Yan and ZY Wang and J Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 148, 119051 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.119051) abstract

Ballistic-diffusive phonon transport in cellulose nanocrystals by ReaxFF molecular dynamics simulations, RY Dong and Y Dong and QW Li and CX Wan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 148, 119155 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.119155) abstract

Structure and CO2 physisorption capacity of hydrotalcite-derived oxide, M Khalkhali and XC Zhu and YX Shi and QX Liu and P Choi and H Zhang, JOURNAL OF CO2 UTILIZATION, 36, 64-75 (2020). (DOI: 10.1016/j.jcou.2019.10.019) abstract

The effect of incident energy, incident angle and substrate temperature on surface morphology and atomic distribution of NiTi films, ZD Weng and F Zhang and CQ Xu and JQ Zhou, MATERIALS & DESIGN, 187, 108350 (2020). (DOI: 10.1016/j.matdes.2019.108350) abstract

Behaviors of bubble-loop complexes in He-irradiated CLAM steels at elevated temperatures, F Li and YX Wei and FF Luo and WP Zhang and X Zhou and YH Chen and C Chen and LP Guo and JP Xin and SB Mo, JOURNAL OF NUCLEAR MATERIALS, 529, 151954 (2020). (DOI: 10.1016/j.jnucmat.2019.151954) abstract

Vacancy loops in Breakaway Irradiation Growth of zirconium: Insight from atomistic simulations, M Christensen and W Wolf and C Freeman and E Wimmer and RB Adamson and M Griffiths and EV Mader, JOURNAL OF NUCLEAR MATERIALS, 529, 151946 (2020). (DOI: 10.1016/j.jnucmat.2019.151946) abstract

Effect of wall stiffness, mass and potential interaction strength on 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, 147, 118929 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.118929) abstract

Dielectric properties of acetonitrile confined in carbon nanotubes, M Orhan and A Kinaci and T Cagin, CHEMICAL PHYSICS, 530, 110598 (2020). (DOI: 10.1016/j.chemphys.2019.110598) abstract

Molecular dynamics study of tilt grain boundary evolution during the growth of beryllium thin films, XG Zhu and XL Cheng, JOURNAL OF CRYSTAL GROWTH, 531, 125366 (2020). (DOI: 10.1016/j.jcrysgro.2019.125366) abstract

Polytetrahedral short-range order and crystallization stability in supercooled Cu64.5Zr35.5 metallic liquid, RE Ryltsev and NM Chtchelkatchev, JOURNAL OF CRYSTAL GROWTH, 531, 125374 (2020). (DOI: 10.1016/j.jcrysgro.2019.125374) abstract

Pulse transmission and acoustic non-reciprocity in a granular channel with symmetry-breaking clearances, QF Zhang and W Li and J Lambros and LA Bergman and AF Vakakis, GRANULAR MATTER, 22, 20 (2020). (DOI: 10.1007/s10035-019-0982-7) abstract

A first study on nanoporous tungsten recording electrodes for deep brain stimulation, F Shuang and HK Deng and AB Shafique and S Marsh and D Treiman and K Tsakalis and KE Aifantis, MATERIALS LETTERS, 260, 126885 (2020). (DOI: 10.1016/j.matlet.2019.126885) abstract

Anisotropic nature of thermal conductivity in graphene spirals revealed by molecular dynamics simulations, S Norouzi and MMS Fakhrabadi, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 137, 109228 (2020). (DOI: 10.1016/j.jpcs.2019.109228) abstract

Rejuvenated metallic glass strips produced via twin-roll casting, L Zhang and Y Wu and SD Feng and W Li and HW Zhang and HM Fu and H Li and ZW Zhu and HF Zhang, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 38, 73-79 (2020). (DOI: 10.1016/j.jmst.2019.08.022) abstract

AADIS: An atomistic analyzer for dislocation character and distribution, BN Yao and RF Zhang, COMPUTER PHYSICS COMMUNICATIONS, 247, 106857 (2020). (DOI: 10.1016/j.cpc.2019.07.020) abstract

General energy-strain scheme for accurate evaluation of the Born elasticity term for solid and liquid systems under finite temperature and pressure conditions, M Xiong and XJ Zhao and N Li and H Xu, COMPUTER PHYSICS COMMUNICATIONS, 247, 106940 (2020). (DOI: 10.1016/j.cpc.2019.106940) abstract

A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics, YD Xia and A Blumers and Z Li and LX Luo and YH Tang and J Kane and J Goral and H Huang and M Deo and M Andrew, COMPUTER PHYSICS COMMUNICATIONS, 247, 106874 (2020). (DOI: 10.1016/j.cpc.2019.106874) abstract

maze: Heterogeneous ligand unbinding along transient protein tunnels, J Rydzewski, COMPUTER PHYSICS COMMUNICATIONS, 247, 106865 (2020). (DOI: 10.1016/j.cpc.2019.106865) abstract

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS, KD Hammond, COMPUTER PHYSICS COMMUNICATIONS, 247, 106862 (2020). (DOI: 10.1016/j.cpc.2019.106862) abstract

Enhanced catalyst performance through compartmentalization exemplified by colloidal L-proline modified microgel catalysts, D Kleinschmidt and MS Fernandes and M Mork and AA Meyer and J Krischel and MV Anakhov and RA Gumerov and II Potemkin and M Rueping and A Pich, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 559, 76-87 (2020). (DOI: 10.1016/j.jcis.2019.10.005) abstract

Comparative study of melting of graphite and graphene, YD Fomin and VV Brazhkin, CARBON, 157, 767-778 (2020). (DOI: 10.1016/j.carbon.2019.10.065) abstract

Mechanical and energy-absorption properties of schwarzites, LC Felix and CF Woellner and DS Galvao, CARBON, 157, 670-680 (2020). (DOI: 10.1016/j.carbon.2019.10.066) abstract

Machine learning-based design of porous graphene with low thermal conductivity, J Wan and JW Jiang and HS Park, CARBON, 157, 262-269 (2020). (DOI: 10.1016/j.carbon.2019.10.037) abstract

Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion, B Plankova and M Lisal, FLUID PHASE EQUILIBRIA, 505, 112355 (2020). (DOI: 10.1016/j.fluid.2019.112355) abstract

Asymmetrical propagation mechanism of the crack in bcc iron, ZF Zhao and ZY Qin and FL Chu, COMPUTATIONAL MATERIALS SCIENCE, 172, 109341 (2020). (DOI: 10.1016/j.commatsci.2019.109341) abstract

Microscale investigations of mechanical responses of TKX-50 based polymer bonded explosives using MD simulations, C Yu and L Yang and HY Chen and YH Qin and TL Wang and W Sun and CW Wang, COMPUTATIONAL MATERIALS SCIENCE, 172, 109287 (2020). (DOI: 10.1016/j.commatsci.2019.109287) abstract

Diboron-porphyrin monolayer: A new 2D semiconductor, RM Tromer and IM Felix and A Freitas and S Azevedo and LFC Pereira, COMPUTATIONAL MATERIALS SCIENCE, 172, 109338 (2020). (DOI: 10.1016/j.commatsci.2019.109338) abstract

Mechanical properties of bonded few-layered graphene via uniaxial test: A molecular dynamics simulation study, J Shi and CW Hu and JH Shen and K Cai and JB Wang, COMPUTATIONAL MATERIALS SCIENCE, 172, 109295 (2020). (DOI: 10.1016/j.commatsci.2019.109295) abstract

Stability, elastic properties and deformation behavior of graphene- based diamond-like phases, LK Rysaeva and DS Lisovenko and VA Gorodtsov and JA Baimova, COMPUTATIONAL MATERIALS SCIENCE, 172, 109355 (2020). (DOI: 10.1016/j.commatsci.2019.109355) abstract

Understanding the strain rate sensitivity of nanocrystalline copper using molecular dynamics simulations, A Rida and M Micoulaut and E Rouhaud and A Makke, COMPUTATIONAL MATERIALS SCIENCE, 172, 109294 (2020). (DOI: 10.1016/j.commatsci.2019.109294) abstract

Shock velocity-dependent elastic-plastic collapse of pre-existing stacking fault tetrahedron in single crystal Cu, KV Reddy and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 172, 109390 (2020). (DOI: 10.1016/j.commatsci.2019.109390) abstract

Twinning, phase transformation and dislocation evolution in single crystal titanium under uniaxial strain conditions: A molecular dynamics study, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 172, 109325 (2020). (DOI: 10.1016/j.commatsci.2019.109325) abstract

Molecular dynamics investigation of threshold displacement energies in CaF2, J Morris and BJ Cowen and S Teysseyre and AA Hecht, COMPUTATIONAL MATERIALS SCIENCE, 172, 109293 (2020). (DOI: 10.1016/j.commatsci.2019.109293) abstract

Effects of gamma/gamma interfaces in TiAl lamellae subjected to uniaxial tensile loading, W Li and W Yu and Q Xu and JX Zhou and H Nan and YJ Yin and X Feng and X Shen, COMPUTATIONAL MATERIALS SCIENCE, 172, 109361 (2020). (DOI: 10.1016/j.commatsci.2019.109361) abstract

Lattice dynamics simulation using machine learning interatomic potentials, VV Ladygin and PY Korotaev and AV Yanilkin and AV Shapeev, COMPUTATIONAL MATERIALS SCIENCE, 172, 109333 (2020). (DOI: 10.1016/j.commatsci.2019.109333) abstract

Dynamics of changes in stress autocorrelation functions of aluminum melt during ultrafast cooling, EM Kirova and GE Norman and VV Pisarev, COMPUTATIONAL MATERIALS SCIENCE, 172, 109367 (2020). (DOI: 10.1016/j.commatsci.2019.109367) abstract

Multiscale modeling of copper and copper/nickel nanofoams under compression, H Ke and AG Jimenez and DAR Da Silva and I Mastorakos, COMPUTATIONAL MATERIALS SCIENCE, 172, 109290 (2020). (DOI: 10.1016/j.commatsci.2019.109290) abstract

Thermophysical properties of (UxAm1-x)O-2 MOX fuel, E Jossou and L Malakkal and J Ranasingh and B Szpunar and J Szpunar, COMPUTATIONAL MATERIALS SCIENCE, 172, 109324 (2020). (DOI: 10.1016/j.commatsci.2019.109324) abstract

A coarse-graining approach for modeling nonlinear mechanical behavior of FCC nano-crystals, M Jahanshahi and M Vokhshoori and AR Khoei, COMPUTATIONAL MATERIALS SCIENCE, 172, 109357 (2020). (DOI: 10.1016/j.commatsci.2019.109357) abstract

Non-monotonic behavior of the lateral diffusivity in an adsorbate as a function of the surface coverage, J Hou and L Liu and E Mamontov, COMPUTATIONAL MATERIALS SCIENCE, 172, 109299 (2020). (DOI: 10.1016/j.commatsci.2019.109299) abstract

Inter-molecular interactions in ultrahigh molecular weight polyethylene single crystals, SC Chowdhury and S Sockalingam and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 172, 109360 (2020). (DOI: 10.1016/j.commatsci.2019.109360) abstract

Effects of orientation, lattice defects and temperature on plasticity and phase transition in ramp-compressed single crystal iron, N Amadou and T De Resseguier and A Dragon and E Brambrink, COMPUTATIONAL MATERIALS SCIENCE, 172, 109318 (2020). (DOI: 10.1016/j.commatsci.2019.109318) abstract

Systematic examination of the links between composition and physical properties in surrogate fuel mixtures using molecular dynamics, S Maskey and BH Morrow and MZ Gustafson and DJL Prak and PT Mikulski and JA Harrison, FUEL, 261, 116247 (2020). (DOI: 10.1016/j.fuel.2019.116247) abstract

Enhanced interfacial characteristics in PLA/graphene composites through numerically-designed interface treatment, K Hasheminejad and A Montazeri, APPLIED SURFACE SCIENCE, 502, 144150 (2020). (DOI: 10.1016/j.apsusc.2019.144150) abstract

Morphology prediction of portlandite: Atomistic simulations and experimental research, X Chen and SF Wei and QQ Wang and ML Tang and XD Shen and X Zou and YS Shen and B Ma, APPLIED SURFACE SCIENCE, 502, 144296 (2020). (DOI: 10.1016/j.apsusc.2019.144296) abstract

Poly(3-hexylthiophene) (P3HT) and Phenyl-C61-Butyric Acid Methyl Ester (PC61BM) Based Bulk Heterojunction Solar Cells Containing Silica and Titanium Dioxide Nanorods: Molecular Dynamics Simulations, M Garg and V Padmanabhan, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 20, 858-870 (2020). (DOI: 10.1166/jnn.2020.16892) abstract

Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers, CC Walker and J Genzer and EE Santiso, JOURNAL OF CHEMICAL PHYSICS, 152, 044903 (2020). (DOI: 10.1063/1.5126213) abstract

Influence of polymer topology on crystallization in thin films, A Giuntoli and A Chremos and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 152, 044501 (2020). (DOI: 10.1063/1.5134983) abstract

One-dimensional van der Waals heterostructures, R Xiang and T Inoue and YJ Zheng and A Kumamoto and Y Qian and Y Sato and M Liu and DM Tang and D Gokhale and J Guo and K Hisama and S Yotsumoto and T Ogamoto and H Arai and Y Kobayashi and H Zhang and B Hou and A Anisimov and M Maruyama and Y Miyata and S Okada and S Chiashi and Y Li and J Kong and EI Kauppinen and Y Ikuhara and K Suenaga and S Maruyama, SCIENCE, 367, 537-+ (2020). (DOI: 10.1126/science.aaz2570) abstract

Molecular dynamics simulations of the effect of dislocations on the thermal conductivity of iron, YD Sun and YG Zhou and J Han and M Hu and B Xu and W Liu, JOURNAL OF APPLIED PHYSICS, 127, 045106 (2020). (DOI: 10.1063/1.5127037) abstract

Construction of an n-body Fe-Cu potential and its application in atomistic modeling of Fe-Cu solid solutions, YJ Shen and LC Liu and ST Mi and HR Gong and SF Zhou, JOURNAL OF APPLIED PHYSICS, 127, 045104 (2020). (DOI: 10.1063/1.5129015) abstract

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Investigation on thermal conductivity of graphene/Si heterostructure with different defect ratios and sizes, DJ Liu, PHYSICS LETTERS A, 384, 126077 (2020). (DOI: 10.1016/j.physleta.2019.126077) abstract

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Molecular Dynamics Study of the Effect of Layer Charge and Interlayer Cations on Swelling of Mixed-Layer Chlorite-Montmorillonite Clays, M Rahromostaqim and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 2553-2561 (2020). (DOI: 10.1021/acs.jpcc.9b10919) abstract

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Poisson-Boltzmann modeling and molecular dynamics simulations of polyelectrolyte gel diodes in the static regime, V Triandafilidi and SG Hatzikiriakos and J Rottler, SOFT MATTER, 16, 1091-1101 (2020). (DOI: 10.1039/c9sm02232e) abstract

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The wetting characteristics of aluminum droplets on rough surfaces with molecular dynamics simulations, CH Guan and XJ Lv and ZX Han and C Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 2361-2371 (2020). (DOI: 10.1039/c9cp05672f) abstract

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Tensile Properties of Boron Nitride-Carbon Nanosheet-Reinforced Aluminum Nanocomposites Using Molecular Dynamics Simulation, V Vijayaraghavan and LC Zhang, JOM, 72, 2305-2311 (2020). (DOI: 10.1007/s11837-020-04031-9) abstract

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Reactive Molecular Dynamics on the Oxidation of H-Si(100) Surface: Effect of Humidity and Temperature, SD Yuan and XY Wang and H Zhang and SL Yuan, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1932-1940 (2020). (DOI: 10.1021/acs.jpcc.9b08702) abstract

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On the Molecular to Continuum Modeling of Fiber-Reinforced Composites, A Rege and SP Patil, ADVANCED THEORY AND SIMULATIONS, 3, 1900211 (2020). (DOI: 10.1002/adts.201900211) abstract

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Reduced-order atomistic cascade method for simulating radiation damage in metals, EY Chen and C Deo and R Dingreville, JOURNAL OF PHYSICS- CONDENSED MATTER, 32, 045402 (2020). (DOI: 10.1088/1361-648X/ab4b7c) abstract

Ultrastrong pi-Bonded Interface as Ductile Plastic Flow Channel in Nanostructured Diamond, SH Zhang and Q Zhang and ZR Liu and D Legut and TC Germann and S Veprek and HJ Zhang and RF Zhang, ACS APPLIED MATERIALS & INTERFACES, 12, 4135-4142 (2020). (DOI: 10.1021/acsami.9b19725) abstract

Decomposition dynamics of dodecahedron and tetrakaidecahedron structures in methane hydrate by molecular simulations, J Li and ZJ Liang and ZL Wang and GF Meng, ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, 15, e2412 (2020). (DOI: 10.1002/apj.2412) abstract

A machine learning approach to analyze the structural formation of soft matter via image recognition, T Terao, SOFT MATERIALS, 18, 215-227 (2020). (DOI: 10.1080/1539445X.2020.1715433) abstract

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Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study, CR Fu and XF Zhang and YR Duan and YJ Xia and T Li and XY Dai and H Li, JOURNAL OF APPLIED PHYSICS, 127, 034301 (2020). (DOI: 10.1063/1.5123668) abstract

Theoretical understanding of the thermodynamics and interactions in transcriptional regulator TtgR-ligand binding, ZX Sun and XH Wang and JZH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 1511-1524 (2020). (DOI: 10.1039/c9cp05980f) abstract

Exploring fast water permeation through aquaporin-mimicking membranes, M Shahbabaei and D Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 1333-1348 (2020). (DOI: 10.1039/c9cp05496k) abstract

The effect of surface polarity on the structure and collective dynamics of liquid ethanol, KZ Ren and SL Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 1204-1213 (2020). (DOI: 10.1039/c9cp05373e) abstract

Evidence for water ridges at oil-water interfaces: implications for ion transport, BY Wen and CZ Sun and WX Zheng and BF Bai and E Lichtfouse, SOFT MATTER, 16, 826-832 (2020). (DOI: 10.1039/c9sm01791g) abstract

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Atomistic simulations on nanoimprinting of copper by aligned carbon nanotube arrays under a high-frequency mechanical vibration, LL Li and ZH Xia and YQ Yang and MN Yuan, NANOTECHNOLOGY, 31, 045303 (2020). (DOI: 10.1088/1361-6528/ab4893) abstract

Channeling effects in gold nanoclusters under He ion irradiation: insights from molecular dynamics simulations, S Ghaderzadeh and M Ghorbani-Asl and S Kretschmer and G Hlawacek and AV Krasheninnikov, NANOTECHNOLOGY, 31, 035302 (2020). (DOI: 10.1088/1361-6528/ab4847) abstract

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Friction Reduction of Hydrogenated Graphene by Strain Engineering, Y Peng and JH Li and XQ Tang and B Liu and XZ Chen and LC Bai, TRIBOLOGY LETTERS, 68, 22 (2020). (DOI: 10.1007/s11249-019-1260-x) abstract

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Universality, Scaling, and Collapse in Supercritical Fluids, MY Ha and TJ Yoon and T Tlusty and Y Jho and WB Lee, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 451-455 (2020). (DOI: 10.1021/acs.jpclett.9b03360) abstract

Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium, KM Bal and A Bogaerts and EC Neyts, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 401-406 (2020). (DOI: 10.1021/acs.jpclett.9b03356) abstract

Nanoparticle Flow in Polymer Grafted Channels, S Burgess and KP Santo and Y Brun and AV Neimark, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1478-1483 (2020). (DOI: 10.1021/acs.jpcc.9b10203) abstract

Structure and Thermodynamic Stability of Zeolitic Imidazolate Framework Surfaces, TT Weng and JR Schmidt, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1458-1468 (2020). (DOI: 10.1021/acs.jpcc.9b10124) abstract

Fundamental Insights on Hydration Environment of Boric Acid and Its Role in Separation from Saline Water, F Risplendi and F Raffone and LC Lin and JC Grossman and G Cicero, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1438-1445 (2020). (DOI: 10.1021/acs.jpcc.9b10065) abstract

Molecular insight into the oil charging mechanism in tight reservoirs, YN Zhang and TM Fang and RC Li and YG Yan and WY Guo and J Zhang, CHEMICAL ENGINEERING SCIENCE, 211, 115297 (2020). (DOI: 10.1016/j.ces.2019.115297) abstract

Enhancement of thermomechanical stability for nanocomposites containing plasma treated carbon nanotubes with an experimental study and molecular dynamics simulations, H Jung and HK Choi and Y Oh and H Hong and J Yu, SCIENTIFIC REPORTS, 10, 405 (2020). (DOI: 10.1038/s41598-019-56976-w) abstract

A modified scaling law for stiffness of nanoporous materials based on gyroid cell model, HM Liu and N Abdolrahim, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 166, 105223 (2020). (DOI: 10.1016/j.ijmecsci.2019.105223) abstract

A computational study of the ion gels formed by biodegradable aliphatic CBNAILs and BN nanostructures, M Torkzadeh and M Moosavi, JOURNAL OF MOLECULAR LIQUIDS, 298, 112037 (2020). (DOI: 10.1016/j.molliq.2019.112037) abstract

The relationship between viscosity and local structure in liquid zirconium via electromagnetic levitation and molecular dynamics simulations, Y Su and M Mohr and RK Wunderlich and XD Wang and QP Cao and DX Zhang and Y Yang and HJ Fecht and JZ Jiang, JOURNAL OF MOLECULAR LIQUIDS, 298, 111992 (2020). (DOI: 10.1016/j.molliq.2019.111992) abstract

Comparative study of the structure and dynamics of water confined between nickel nanosheets and bulk water, a study using reactive force fields, M Samimi and K Zare, JOURNAL OF MOLECULAR LIQUIDS, 298, 112030 (2020). (DOI: 10.1016/j.molliq.2019.112030) abstract

Interfacial wetting mechanisms of Al liquid on cathode carbon blocks of aluminum reduction cell for developing wettable cathode materials, XJ Lv and CH Guan and ZX Han and C Chen, JOURNAL OF MOLECULAR LIQUIDS, 298, 112017 (2020). (DOI: 10.1016/j.molliq.2019.112017) abstract

Elastic straining of free-standing monolayer graphene, K Cao and SZ Feng and Y Han and LB Gao and TH Ly and ZP Xu and Y Lu, NATURE COMMUNICATIONS, 11, 284 (2020). (DOI: 10.1038/s41467-019-14130-0) abstract

Achieving Significant Thermal Conductivity Enhancement via an Ice- Templated and Sintered BN-SiC Skeleton, YM Yao and ZQ Ye and FY Huang and XL Zeng and T Zhang and TY Shang and M Han and WL Zhang and LL Ren and R Sun and JB Xu and CP Wong, ACS APPLIED MATERIALS & INTERFACES, 12, 2892-2902 (2020). (DOI: 10.1021/acsami.9b19280) abstract

Analysis of double cross-slip of pyramidal I < c plus a > screw dislocations and implications for ductility in Mg alloys, R Ahmad and ZX Wu and WA Curtin, ACTA MATERIALIA, 183, 228-241 (2020). (DOI: 10.1016/j.actamat.2019.10.053) abstract

Modeling the interface structure of type II twin boundary in B19 ' NiTi from an atomistic and topological standpoint, ASK Mohammed and H Sehitoglu, ACTA MATERIALIA, 183, 93-109 (2020). (DOI: 10.1016/j.actamat.2019.10.048) abstract

Shearing dominated by the coupling of the interfacial misfit and atomic bonding at the FCC (111) semi-coherent interfaces, H Yang and LG Zhu and RF Zhang and J Zhou and ZM Sun, MATERIALS & DESIGN, 186, 108294 (2020). (DOI: 10.1016/j.matdes.2019.108294) abstract

Probing the indentation induced nanoscale damage of rhenium, HP Liu and C Xu and CM Liu and GC He and T Yu and Y Li, MATERIALS & DESIGN, 186, 108362 (2020). (DOI: 10.1016/j.matdes.2019.108362) abstract

Crystallization mechanism of liquid tellurium from classical molecular dynamics simulation, HG Abbas and JR Hahn, MATERIALS CHEMISTRY AND PHYSICS, 240, 122235 (2020). (DOI: 10.1016/j.matchemphys.2019.122235) abstract

Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations, C Siakati and R Macchieraldo and B Kirchner and F Tielens and A Peys and D Seveno and Y Pontikes, JOURNAL OF NON-CRYSTALLINE SOLIDS, 528, 119771 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119771) abstract

The effect of thermal history on structure and mechanical properties of Cu64Zr36 metallic glass, JY Mo and BL Shen and YX Wan and ZD Zhou and S Bo and XB Liang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 528, 119742 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119742) abstract

Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses, KH Lee and YJ Yang and B Ziebarth and W Mannstadt and MJ Davis and JC Mauro, JOURNAL OF NON-CRYSTALLINE SOLIDS, 528, 119736 (2020). (DOI: 10.1016/j.jnoncrysol.2019.119736) abstract

On a correlation between hydrogen effects on atomic interactions and mobility of grain boundaries in the alpha-iron. Stage II. Mobility of grain boundaries in the H-charged alpha-iron, SM Teus and VG Gavriljuk, MATERIALS LETTERS, 259, 126859 (2020). (DOI: 10.1016/j.matlet.2019.126859) abstract

Understanding the coalescence and non-coalescence of underwater oil droplets, S Chen and JD Wang and CL Chen and A Mahmood, CHEMICAL PHYSICS, 529, 110466 (2020). (DOI: 10.1016/j.chemphys.2019.110466) abstract

Wettability of striped patterned mono-and multilayer graphene supported on platinum, H Yaghoubi and M Foroutan, APPLIED SURFACE SCIENCE, 500, 144002 (2020). (DOI: 10.1016/j.apsusc.2019.144002) abstract

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On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations, MF Dopke and OA Moultos and R Hartkamp, JOURNAL OF CHEMICAL PHYSICS, 152, 024501 (2020). (DOI: 10.1063/1.5124448) abstract

Water diffusion in rough carbon nanotubes, BHS Mendonca and P Ternes and E Salcedo and AB de Oliveira and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 152, 024708 (2020). (DOI: 10.1063/1.5129394) abstract

Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration, PL Valdenaire and RJM Pellenq and FJ Ulm and ACT van Duin and JM Leyssale, JOURNAL OF CHEMICAL PHYSICS, 152, 024123 (2020). (DOI: 10.1063/1.5126391) abstract

Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution, PVGM Rathnayake and S Bernardi and A Widmer-Cooper, JOURNAL OF CHEMICAL PHYSICS, 152, 024117 (2020). (DOI: 10.1063/1.5131790) abstract

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Shock-induced consolidation of tungsten nanoparticles-A molecular dynamics approach, JR Feng and J Xie and MJ Zhang and XW Liu and Q Zhou and RJ Yang and PW Chen, JOURNAL OF APPLIED PHYSICS, 127, 025901 (2020). (DOI: 10.1063/1.5133660) abstract

Plasmonic nanosponges filled with silicon for enhanced white light emission, AO Larin and A Nomine and EI Ageev and J Ghanbaja and LN Kolotova and SV Starikov and S Bruyere and T Belmonte and SV Makarov and DA Zuev, NANOSCALE, 12, 1013-1021 (2020). (DOI: 10.1039/c9nr08952g) abstract

Atomistic MD Study of Nafion Dispersions: Role of Solvent and Counterion in the Aggregate Structure, Ionic Clustering, and Acid Dissociation, A Tarokh and K Karan and S Ponnurangam, MACROMOLECULES, 53, 288-301 (2020). (DOI: 10.1021/acs.macromol.9b01663) abstract

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Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals, XW Zhou and ME Foster and P Yang and MA Rodriguez and H Kim and LJ Cirignano and FP Doty, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 599-606 (2020). (DOI: 10.1039/c9cp04560k) abstract

Three-dimensional line edge roughness in pre- and post-dry etch line and space patterns of block copolymer lithography, S Pinge and YF Qiu and V Monreal and D Baskaran and A Ravirajan and YL Joo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 478-488 (2020). (DOI: 10.1039/c9cp05398k) abstract

Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior, D Smirnova and S Starikov and GD Leines and YY Liang and N Wang and MN Popov and IA Abrikosov and DG Sangiovanni and R Drautz and M Mrovec, PHYSICAL REVIEW MATERIALS, 4, 013605 (2020). (DOI: 10.1103/PhysRevMaterials.4.013605) abstract

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Structure and Dynamics of Nanoconfined Water Between Surfactant Monolayers, RM Ziolek and F Fraternali and A Dhinojwala and M Tsige and CD Lorenz, LANGMUIR, 36, 447-455 (2020). (DOI: 10.1021/acs.langmuir.9b03130) abstract

Using Patchy Particles to Prevent Local Rearrangements in Models of Non-equilibrium Colloidal Gels, JN Immink and JJE Maris and P Schurtenberger and J Stenhammar, LANGMUIR, 36, 419-425 (2020). (DOI: 10.1021/acs.langmuir.9b02675) abstract

Sequestration of Cetyltrimethylammonium Bromide on Gold Nanorods by Human Serum Albumin Causes Its Conformation Change, NA Azman and NX Thanh and JCY Kah, LANGMUIR, 36, 388-396 (2020). (DOI: 10.1021/acs.langmuir.9b03187) abstract

Molecular Dynamics Analysis on the Wetting Properties of R32, R1234yf, and Their Mixture on Pillar-Type Nanostructured Substrates, XH Wu and Z Yang and YY Duan, LANGMUIR, 36, 55-63 (2020). (DOI: 10.1021/acs.langmuir.9b03182) abstract

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution, P Ahlawat and MI Dar and P Piaggi and M Gratzel and M Parrinello and U Rothlisberger, CHEMISTRY OF MATERIALS, 32, 529-536 (2020). (DOI: 10.1021/acs.chemmater.9b04259) abstract

Effect of Chemical Variations in the Structure of Poly(ethylene oxide)-Based Polymers on Lithium Transport in Concentrated Electrolytes, A France-Lanord and YM Wang and T Xie and JA Johnson and Y Shao-Horn and JC Grossman, CHEMISTRY OF MATERIALS, 32, 121-126 (2020). (DOI: 10.1021/acs.chemmater.9b02645) abstract

Adsorption analysis and mechanical characteristics of carbon nanotubes under physisorption of biological molecules in an aqueous environment using molecular dynamics simulations, S Ajori and A Ameri and R Ansari, MOLECULAR SIMULATION, 46, 388-397 (2020). (DOI: 10.1080/08927022.2020.1712380) abstract

Molecular dynamics simulation of the mechanical properties of CNT- polyoxymethylene composite with a reactive forcefield, K Islam and S Saha and AKM Masud, MOLECULAR SIMULATION, 46, 380-387 (2020). (DOI: 10.1080/08927022.2020.1711904) abstract

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Synthesis and properties of free-standing monolayer amorphous carbon, CT Toh and HJ Zhang and JH Lin and AS Mayorov and YP Wang and CM Orofeo and DB Ferry and H Andersen and N Kakenov and ZL Guo and IH Abidi and H Sims and K Suenaga and ST Pantelides and B Ozyilmaz, NATURE, 577, 199-+ (2020). (DOI: 10.1038/s41586-019-1871-2) abstract

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The Impact of Salinity on the Interfacial Structuring of an Aromatic Acid at the Calcite/Brine Interface: An Atomistic View on Low Salinity Effect, MM Koleini and MH Badizad and R Hartkamp and S Ayatollahi and MH Ghazanfari, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 224-233 (2020). (DOI: 10.1021/acs.jpcb.9b06987) abstract

Microscopic Study of Proton Kinetic Energy Anomaly for Nanoconfined Water, M Moid and Y Finkelstein and R Moreh and PK Maiti, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 190-198 (2020). (DOI: 10.1021/acs.jpcb.9b08667) abstract

Modeling DNA Flexibility: Comparison of Force Fields from Atomistic to Multiscale Levels, V Minhas and TD Sun and A Mirzoev and N Korolev and AP Lyubartsev and L Nordenskiold, JOURNAL OF PHYSICAL CHEMISTRY B, 124, 38-49 (2020). (DOI: 10.1021/acs.jpcb.9b09106) abstract

Structural Evolution of Iron-Copper (Fe-Cu) Bimetallic Janus Nanoparticles during Solidification: An Atomistic Investigation, S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 1053-1063 (2020). (DOI: 10.1021/acs.jpcc.9b08411) abstract

Interfacial Engineering of MOF-Based Mixed Matrix Membrane through Atomistic Simulations, RC Dutta and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 594-604 (2020). (DOI: 10.1021/acs.jpcc.9b09384) abstract

An Insight into Structural and Mechanical Properties of Ideal-Networked Poly(Ethylene Glycol)-Peptide Hydrogels from Molecular Dynamics Simulations, SJ Rukmani and DM Anstine and A Munasinghe and CM Colina, MACROMOLECULAR CHEMISTRY AND PHYSICS, 221, 1900326 (2020). (DOI: 10.1002/macp.201900326) abstract

Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors: Impact of Substituent Position, TH Wang and JL Bredas, MATTER, 2, 119-135 (2020). (DOI: 10.1016/j.matt.2019.10.025) abstract

Molecular Dynamics Simulation of Decomposition of Methane Hydrate and Interfacial Characteristics in Nanostructure Region, J Li and ZJ Liang and ZL Wang and WL Bao, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 41 (2020). (DOI: 10.1007/s10765-019-2591-4) abstract

Molecular dynamics study of temperature and heating rate-dependent sintering of titanium nanoparticles and its influence on the sequent tension tests of the formed particle-chain products, J Jeon and S Jiang and F Rahmani and S Nouranian, JOURNAL OF NANOPARTICLE RESEARCH, 22, 26 (2020). (DOI: 10.1007/s11051-019-4747-3) abstract

Ionic Liquids under Confinement: From Systematic Variations of the Ion and Pore Sizes toward an Understanding of the Structure and Dynamics in Complex Porous Carbons, E Lahrar and A Belhboub and P Simon and C Merlet, ACS APPLIED MATERIALS & INTERFACES, 12, 1789-1798 (2020). (DOI: 10.1021/acsami.9b16740) abstract

High impact resistance in graphyne, Y Yang and Q Cao and Y Gao and ST Lei and S Liu and Q Peng, RSC ADVANCES, 10, 1697-1703 (2020). (DOI: 10.1039/c9ra09685j) abstract

Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods, CH Su and HL Chen and SJ Sun and SP Ju and TH Hou and CH Lin, RSC ADVANCES, 10, 1319-1330 (2020). (DOI: 10.1039/c9ra07007a) abstract

Phonon transport and thermal conductivity of diamond superlattice nanowires: a comparative study with SiGe superlattice nanowires, XL Qu and JJ Gu, RSC ADVANCES, 10, 1243-1248 (2020). (DOI: 10.1039/c9ra08520c) abstract

Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties, A Purohit and AJ Schultz and DA Kofke, JOURNAL OF CHEMICAL PHYSICS, 152, 014107 (2020). (DOI: 10.1063/1.5129942) abstract

On the temperature dependence of liquid structure, ZA Piskulich and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 152, 011102 (2020). (DOI: 10.1063/1.5135932) abstract

Influence of pore morphology on the diffusion of water in triblock copolymer membranes, D Aryal and MP Howard and R Samanta and S Antoine and R Segalman and TM Truskett and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 152, 014904 (2020). (DOI: 10.1063/1.5128119) abstract

Thermal conductance bottleneck of a three dimensional graphene-CNT hybrid structure: a molecular dynamics simulation, ZP Yu and YH Feng and DL Feng and XX Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 337-343 (2020). (DOI: 10.1039/c9cp05228c) abstract

Atomic arrangement in CuZr-based metallic glass composites under tensile deformation, HL Hao and WZ Zhou and Y Lu and D Lau, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 313-324 (2020). (DOI: 10.1039/c9cp04914b) abstract

Dodecagonal quasicrystal silicene: preparation, mechanical property, and friction behaviour, C Qian and JG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 74-81 (2020). (DOI: 10.1039/c9cp03757h) abstract

Effect of grain boundary on the crack-tip plasticity under hydrogen environment: An atomistic study, K Zhao and JY He and ZL Zhang, JOURNAL OF APPLIED PHYSICS, 127, 015101 (2020). (DOI: 10.1063/1.5130019) abstract

Insight into picosecond kinetics of insulator surface under ionizing radiation, RA Rymzhanov and JH O'Connell and AJ van Vuuren and VA Skuratov and N Medvedev and AE Volkov, JOURNAL OF APPLIED PHYSICS, 127, 015901 (2020). (DOI: 10.1063/1.5109811) abstract

Buckling of blue phosphorus nanotubes under axial compression: Insights from molecular dynamics simulations, SP Jiang and HL Wu and LZ Kou and C Tang and CY Wang and CF Chen, JOURNAL OF APPLIED PHYSICS, 127, 014301 (2020). (DOI: 10.1063/1.5127987) abstract

Toughness and strength anisotropy among high-symmetry directions in 3C- SiC, F Elahi and ZC Zhang and ZM Hossein, JOURNAL OF APPLIED PHYSICS, 127, 015104 (2020). (DOI: 10.1063/1.5127878) abstract

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Elastic avalanches reveal marginal behavior in amorphous solids, BS Shang and PF Guan and JL Barrat, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 117, 86-92 (2020). (DOI: 10.1073/pnas.1915070117) abstract

Irregular Chromatin: Packing Density, Fiber Width, and Occurrence of Heterogeneous Clusters, G Bajpai and R Padinhateeri, BIOPHYSICAL JOURNAL, 118, 207-218 (2020). (DOI: 10.1016/j.bpj.2019.11.004) abstract

Atomistic simulations of long-chain polyethylene melts flowing past gold surfaces: structure and wall-slip, AP Sgouros and DN Theodorou, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1706775) abstract

A multi-scale model for fluid transport through a bio-inspired passive valve, S Gravelle and J Dumais, JOURNAL OF CHEMICAL PHYSICS, 152, 014502 (2020). (DOI: 10.1063/1.5126481) abstract

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Computer simulations of colloidal gels: how hindered particle rotation affects structure and rheology, HT Nguyen and AL Graham and PH Koenig and LD Gelb, SOFT MATTER, 16, 256-269 (2020). (DOI: 10.1039/c9sm01755k) abstract

Testing the Wyart-Cates model for non-Brownian shear thickening using bidisperse suspensions, B Guy and C Ness and M Hermes and LJ Sawiak and J Sun and WCK Poon, SOFT MATTER, 16, 229-237 (2020). (DOI: 10.1039/c9sm00041k) abstract

Compression-induced anti-nematic order in glassy and semicrystalline polymers, S Jabbari-Farouji and D Vandembroucq, SOFT MATTER, 16, 102-106 (2020). (DOI: 10.1039/c9sm01848d) abstract

Chromophore amphiphile-polyelectrolyte hybrid hydrogels for photocatalytic hydrogen production, H Sai and A Erbas and A Dannenhoffer and DX Huang and A Weingarten and E Siismets and K Jang and KR Qu and LC Palmer and MO de la Cruz and SI Stupp, JOURNAL OF MATERIALS CHEMISTRY A, 8, 158-168 (2020). (DOI: 10.1039/c9ta08974h) abstract

Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source, YY Cao and GB Zhou and XL Chen and Q Qiao and CX Zhao and X Sun and X Zhong and GL Zhuang and SW Deng and ZZ Wei and ZH Yao and LL Huang and JG Wang, JOURNAL OF MATERIALS CHEMISTRY A, 8, 124-137 (2020). (DOI: 10.1039/c9ta08103h) abstract

Machine learning enabled autonomous microstructural characterization in 3D samples, H Chan and M Cherukara and TD Loeffler and B Narayanan and SKRS Sankaranarayanan, NPJ COMPUTATIONAL MATERIALS, 6, 1 (2020). (DOI: 10.1038/s41524-019-0267-z) abstract

Shrinkage-expansion of a tri-isometric knitting from graphene ribbons at finite temperature, Y Yang and K Cai and J Shi and QH Qin, MATERIALS & DESIGN, 185, 108269 (2020). (DOI: 10.1016/j.matdes.2019.108269) abstract

How electrostatic and non-electrostatic interactions play a role in water wettability of possible nanostructure surfaces, N Novin and A Shameli and E Balali and S Zomorodbakhsh, JOURNAL OF NANOSTRUCTURE IN CHEMISTRY, 10, 69-74 (2020). (DOI: 10.1007/s40097-019-00329-6) abstract

Strain-driven InAs island growth on top of GaAs(111) nanopillars, T Riedl and VS Kunnathully and A Trapp and T Langer and D Reuter and JKN Lindner, PHYSICAL REVIEW MATERIALS, 4, 014602 (2020). (DOI: 10.1103/PhysRevMaterials.4.014602) abstract

An O(n) framework for internal coordinate molecular dynamics applicable to molecules with arbitrary constraints and geometries, XK Xu and B Xu and PW Li, MOLECULAR SIMULATION, 46, 362-374 (2020). (DOI: 10.1080/08927022.2019.1706738) abstract

High pressure atomic structure of Zr-Cu metallic glass via EXAFS spectroscopy and molecular dynamics simulations, P Dziegielewski and O Mathon and I Kantor and S Pascarelli and T Shinmei and T Irifune and J Antonowicz, HIGH PRESSURE RESEARCH, 40, 54-64 (2020). (DOI: 10.1080/08957959.2019.1695797) abstract

The effect of tension twin on the dynamic recrystallization behavior in polycrystal magnesium by atomistic simulation, SC Song and Y Wang and Y Wang and X Wang and Z Zhang, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 126 (2020). (DOI: 10.1007/s00339-019-3255-8) abstract

Atomic imaging of the edge structure and growth of a two-dimensional hexagonal ice, RZ Ma and DY Cao and CQ Zhu and Y Tian and JB Peng and J Guo and J Chen and XZ Li and JS Francisco and XC Zeng and LM Xu and EG Wang and Y Jiang, NATURE, 577, 60-+ (2020). (DOI: 10.1038/s41586-019-1853-4) abstract

Mechanical behavior of core-shell nanostructures, RR Santhapuram and DE Spearot and AK Nair, JOURNAL OF MATERIALS SCIENCE, 55, 4303-4310 (2020). (DOI: 10.1007/s10853-019-04263-4) abstract

Atomistic investigation of mechanical behavior for CNT reinforced nanocrystalline aluminum under biaxial tensile loading, PN Babu and BSK Gargeya and BC Ray and S Pal, MATERIALS TODAY-PROCEEDINGS, 33, 4942-4950 (2020). (DOI: 10.1016/j.matpr.2020.02.685) abstract

Molecular dynamics study of composition dependence of solid-liquid interfacial energy of Fe-Ni binary alloy, K Ueno and Y Shibuta, INTERNATIONAL CONFERENCE ON MODELLING OF CASTING, WELDING AND ADVANCED SOLIDIFICATION PROCESSES (MCWASP XV), 861, 012064 (2020). (DOI: 10.1088/1757-899X/861/1/012064) abstract

Molecular dynamics simulation of heterogeneous nucleation from concave cavity at surface of grain refiner, T Fujinaga and Y Shibuta, INTERNATIONAL CONFERENCE ON MODELLING OF CASTING, WELDING AND ADVANCED SOLIDIFICATION PROCESSES (MCWASP XV), 861, 012053 (2020). (DOI: 10.1088/1757-899X/861/1/012053) abstract

Extraordinary Phonon Transmission through Hidden Lattice-Wave Nanochannels as Resonance Quantum Phonon Tunneling, YA Kosevich and IA Strelnikov, FIFTH INTERNATIONAL CONFERENCE ON QUANTUM TECHNOLOGIES (ICQT-2019), 2241, 020023 (2020). (DOI: 10.1063/5.0011386) abstract

Energy Cohesive Calculation for Some Pure Metals Using the Lennard- Jones Potential in Lammps Molecular Dynamics, RU Mardiyah and A Arkundato and Misto and E Purwandari, SEMINAR NASIONAL FISIKA (SNF) UNESA 2019, 1491, 012020 (2020). (DOI: 10.1088/1742-6596/1491/1/012020) abstract

Solid-liquid Interfacial Energy for Fe-Cr Alloy under Temperature Gradient from Molecular Dynamics Simulation, K Ueno and Y Shibuta, ISIJ INTERNATIONAL, 60, 2301-2305 (2020). (DOI: 10.2355/isijinternational.ISIJINT-2019-769) abstract

Molecular-dynamics simulated nerve agent-sorbent binding for interpretation of ATR spectra, A Shabaev and Y Kim and CA Roberts and RA McGill and MR Papantonakis and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED TECHNOLOGY AND APPLICATIONS XLVI, 11407, 1140710 (2020). (DOI: 10.1117/12.2558273) abstract

Molecular Dynamics Simulation of Dielectric Constant Temperature Characteristics of Cross-Linked Epoxy Resin/Functionalized Carbon Nanotube Nanocomposite, M Ding and L Zou and T Zhao and L Zhang and QM Li, IEEE ACCESS, 8, 204839-204846 (2020). (DOI: 10.1109/ACCESS.2020.3034231) abstract

A Mechanism of Carbon-Cluster Strengthening through Atomic Simulations, T Shimokawa and K Yasui and T Niiyama and K Kinoshita and H Sawada, MATERIALS TRANSACTIONS, 61, 2139-2148 (2020). (DOI: 10.2320/matertrans.MT-M2020136) abstract

Molecular dynamics simulation on effects of nanostructure on interfacial thermal resistance during condensation, A Fujii and K Fujiwara and Y Ueki and M Shibahara, JOURNAL OF THERMAL SCIENCE AND TECHNOLOGY, 15, 20-00145 (2020). (DOI: 10.1299/jtst.2020jtst0010) abstract


A Simplified Model for Buckling and Post-Buckling Analysis of Cu Nanobeam Under Compression, JC Guo and YF Xu and ZY Jiang and XY Liu and Y Cai, CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 125, 611-623 (2020). (DOI: 10.32604/cmes.2020.011148) abstract

A Systematic Molecular Dynamics Investigation on the Graphene Polymer Nanocomposites for Bulletproofing, H Noori and B Mortazavi and A Di Pierro and E Jomehzadeh and XY Zhuang and Z Goangseup and K Sang-Hyun and T Rabczuk, CMC-COMPUTERS MATERIALS & CONTINUA, 65, 2009-2032 (2020). (DOI: 10.32604/cmc.2020.011256) abstract

Comparing Realistic Particle Simulation Using Discrete Element Method and Physics Engine, HT He and JX Zheng and ZC Li, MODELING, GEOMATERIALS, AND SITE CHARACTERIZATION (GEO-CONGRESS 2020), 464-472 (2020). abstract

Stress Inhomogeneity in Gap-Graded Cohesionless Soils-A Contact Based Perspective, D Liu and C O'Sullivan and JAH Carraro, MODELING, GEOMATERIALS, AND SITE CHARACTERIZATION (GEO-CONGRESS 2020), 341-348 (2020). abstract

Strained ultra-thin films of BaO: a molecular dynamics investigation., VB Nascimento and JP Rino and BV Costa, X BRAZILIAN MEETING ON SIMULATIONAL PHYSICS, 1483, 012012 (2020). (DOI: 10.1088/1742-6596/1483/1/012012) abstract

Adsorption and Diffusion of Hexane isomers in A Series of Microporous Metal-Organic Frameworks (MOF): A Molecular Simulation Study, VA Solanki and B Borah, 3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER & APPLIED PHYSICS (ICC-2019), 2220, 130014 (2020). (DOI: 10.1063/5.0001120) abstract

Molecular Dynamics Simulation on Dielectric Constant and Thermal Conductivity of Crosslink Epoxy/functionalized graphene Nano- composites, L Shen and L Zou and M Ding and T Zhao and L Zhang and Q Li, ICNME 2019: 2019 THE 7TH INTERNATIONAL CONFERENCE ON NANOMATERIALS AND MATERIALS ENGINEERING, 761, 012009 (2020). (DOI: 10.1088/1757-899X/761/1/012009) abstract


RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution, K Nomura and RK Kalia and A Nakano and P Rajak and P Vashishta, SOFTWAREX, 11, 100389 (2020). (DOI: 10.1016/j.softx.2019.100389) abstract

Molecular dynamics simulation of dehydration of salt hydrates (MgSO4 center dot 7H(2)O and ZnSO4 center dot 7H(2)O), S Gulati and Z Tabassum and U Schwingenschlogl and E Iype, MATERIALS TODAY-PROCEEDINGS, 28, 1013-1017 (2020). (DOI: 10.1016/j.matpr.2019.12.341) abstract

Theoretical Prediction of Grain Boundary Segregation Using Nano- Polycrystalline Grain Boundary Model, K Ito and H Sawada and S Ogata, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 84, 237-243 (2020). (DOI: 10.2320/jinstmet.J2020005) abstract

Computer simulations of protein-membrane systems, J Loschwitz and OO Olubiyi and JS Hub and B Strodel and CS Poojari, COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170, 273-403 (2020). (DOI: 10.1016/bs.pmbts.2020.01.001) abstract

Enhanced sampling and free energy calculations for protein simulations, QH Liao, COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 170, 177-213 (2020). (DOI: 10.1016/bs.pmbts.2020.01.006) abstract

Longitudinal, Transverse, and Torsional Free Vibrational and Mechanical Behavior of Silicon Nanotubes Using an Atomistic Model, HS Jahromi and A Setoodeh, MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, 23, e20200075 (2020). (DOI: 10.1590/1980-5373-MR-2020-0075) abstract

Effect of aspects ratio on Young's modulus of boron nitride nanotubes: A molecular dynamics study, VK Choyal and V Choyal and S Nevhal and A Bergaley and SI Kundalwal, MATERIALS TODAY-PROCEEDINGS, 26, 1-4 (2020). (DOI: 10.1016/j.matpr.2019.05.347) abstract

Atomic Simulations of Interactions between Edge Dislocations and a Twist Grain Boundary in Mg, N Miyazawa and S Suzuki and M Hakamada and M Mabuchi, MATERIALS TRANSACTIONS, 61, 1063-1069 (2020). (DOI: 10.2320/matertrans.MT-M2020011) abstract

On the stress overshoot in cluster crystals under shear, GP Shrivastav and G Kahl, CONDENSED MATTER PHYSICS, 23, 23801 (2020). (DOI: 10.5488/CMP.23.23801) abstract

Thermal Conductivity of Alkali Metal Chlorides: Calculation with Molecular Dynamics Method, DO Zakiryanov and NK Tkachev, HIGH TEMPERATURE, 58, 54-57 (2020). (DOI: 10.1134/S0018151X20010228) abstract

Deformation Behavior of Pure Titanium With a Rare HCP/FCC Boundary: An Atomistic Study, JQ Ren and XT Liu and QF Lei and Q Wang and XB Zhang and XD Zhang and XF Lu and HT Xue and YT Ding, MATERIALS RESEARCH-IBERO- AMERICAN JOURNAL OF MATERIALS, 23, e20190638 (2020). (DOI: 10.1590/1980-5373-MR-2019-0638) abstract

Molecular Dynamics Simulations for Anisotropic Thermal Conductivity of Borophene, Y Jia and C Li and JW Jiang and N Wei and Y Chen and YJ Zhang, CMC-COMPUTERS MATERIALS & CONTINUA, 63, 813-823 (2020). (DOI: 10.32604/cmc.2020.07801) abstract

Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica, FJ Zhang and BH Zhou and X Liu and Y Song and X Zuo, CHINESE PHYSICS B, 29, 027101 (2020). (DOI: 10.1088/1674-1056/ab5fc5) abstract

Role of the rate of surface dilatation in determining microscopic dynamic contact angle, JJ Thalakkttor and K Mohseni, PHYSICS OF FLUIDS, 32, 012111 (2020). (DOI: 10.1063/1.5125231) abstract

Evaporation-driven liquid flow through nanochannels, JC Fan and HA Wu and FC Wang, PHYSICS OF FLUIDS, 32, 012001 (2020). (DOI: 10.1063/1.5137803) abstract

Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe-Cr alloy: A molecular dynamics study, JH Zhang and H He and WB Liu and L Kang and D Yun and PH Chen, NUCLEAR MATERIALS AND ENERGY, 22, 100726 (2020). (DOI: 10.1016/j.nme.2020.100726) abstract

On the classification and quantification of crystal defects after energetic bombardment by machine learned molecular dynamics simulations, FJ Dominguez-Gutierrez and J Byggmastar and K Nordlund and F Djurabekova and U von Toussaint, NUCLEAR MATERIALS AND ENERGY, 22, 100724 (2020). (DOI: 10.1016/j.nme.2019.100724) abstract

Molecular dynamic simulation of tool groove wear in nanoscale cutting of silicon, CL Liu and X Chen and JG Zhang and JJ Zhang and JN Chu and JF Xiao and JF Xu, AIP ADVANCES, 10, 015327 (2020). (DOI: 10.1063/1.5133855) abstract

Molecular dynamics study of thermal transport in single-layer silicon carbide nanoribbons, MS Islam and ASMJ Islam and O Mahamud and A Saha and N Ferdous and J Park and A Hashimoto, AIP ADVANCES, 10, 015117 (2020). (DOI: 10.1063/1.5131296) abstract

Interfacial characteristics of a carbon nanotube-polyimide nanocomposite by molecular dynamics simulation, Q Jiang and SS Tallury and YP Qiu and MA Pasquinelli, NANOTECHNOLOGY REVIEWS, 9, 136-145 (2020). (DOI: 10.1515/ntrev-2020-0012) abstract

Atomic-level insights into strain effect on p-nitrophenol reduction via Au@Pd core-shell nanocubes as an ideal platform, Y Cui and KB Ma and Z Chen and JL Yang and ZG Geng and J Zeng, JOURNAL OF CATALYSIS, 381, 427-433 (2020). (DOI: 10.1016/j.jcat.2019.11.023) abstract

Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations, FLB da Silva and P Carloni and D Cheung and G Cottone and S Donnini and EA Foegeding and M Gulzar and JC Jacquier and V Lobaskin and D MacKernan and ZMH Naveh and R Radhakrishnan and EE Santiso, ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11, 11, 365-387 (2020). (DOI: 10.1146 /annurev-food-032519-051640) abstract

Molecular Dynamics Simulation of Nucleation from Undercooled Melt of Nickel- Aluminum Alloy and Discussion on Polymorphism in Nucleation, S Orihara and Y Shibuta and T Mohri, MATERIALS TRANSACTIONS, 61, 750-757 (2020). (DOI: 10.2320/matertrans.MT-M2019353) abstract

An Atomistic Modeling Study of the Relationship between Critical Resolved Shear Stress and Atomic Structure Distortion in FCC High Entropy Alloys-Relationship in Random Solid Solution and Chemical-Short- Range-Order Alloys -, ML Ali and S Shinzato and V Wang and ZQ Shen and JP Du and S Ogata, MATERIALS TRANSACTIONS, 61, 605-609 (2020). (DOI: 10.2320/matertrans.MT-MK2019007) abstract

Molecular dynamics simulation of sI methane hydrate under compression and tension, Q Wang and QZ Tang and S Tian, OPEN CHEMISTRY, 18, 69-76 (2020). (DOI: 10.1515/chem-2020-0008) abstract

Atomistic investigation of the shape-memory effect of amorphous poly(L-lactide) with different molecular weights, XJ Zhang and QS Yang and X Liu and JJ Shang and JS Leng, SMART MATERIALS AND STRUCTURES, 29, 015040 (2020). (DOI: 10.1088/1361-665X/ab471c) abstract

Thermodynamic and Transport Properties of Tetrabutylphosphonium Hydroxide and Tetrabutylphosphonium Chloride-Water Mixtures via Molecular Dynamics Simulation, B Crawford and AE Ismail, POLYMERS, 12, 249 (2020). (DOI: 10.3390/polym12010249) abstract

Simulation of Uniaxial Deformation of Magnesium Nanocrystals of "Rigid" and "Soft" Orientations, AM Vlasova, PHYSICS OF THE SOLID STATE, 62, 174-184 (2020). (DOI: 10.1134/S1063783420010369) abstract

Modeling the Stretch Behavior of the Single-Crystal Ni-Al Alloy and Its Molecular Dynamics Simulation, J Alizadeh and M Panjepour and M Ahmadian, PHYSICS OF THE SOLID STATE, 62, 83-91 (2020). (DOI: 10.1134/S1063783420010047) abstract

Study of debonding phenomena at interface and its implication on mechanical behaviour of epoxy-CNT nano-composite using molecular dynamics simulation, BSK Gargeya and S Kumar and BC Ray and S Pal, MATERIALS TODAY-PROCEEDINGS, 21, 1111-1115 (2020). abstract

Effect of helium ion irradiation on tungsten recrystallization, WG Guo and SW Wang and K Xu and YD Zhu and XX Wang and L Cheng and Y Yuan and EG Fu and LP Guo and G De Temmerman and GH Lu, PHYSICA SCRIPTA, T171, 014004 (2020). (DOI: 10.1088/1402-4896/ab36d8) abstract

Molecular dynamics simulation of lateral ultrasonic excitation in atomic-scale friction, ZN Wang and ZQ Duan and Y Dong and Y Zhang, MATERIALS RESEARCH EXPRESS, 7, 015089 (2020). (DOI: 10.1088/2053-1591/ab6d32) abstract

A crossover in spatio-temporal correlations of strain fluctuations in glass forming liquids, M Hassani and M Bruns and F Varnik, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 2020, 014002 (2020). (DOI: 10.1088/1742-5468/ab5366) abstract

Interfacial Thermal Conductivity and Its Anisotropy, XY Wang and CJ Jameson and S Murad, PROCESSES, 8, 27 (2020). (DOI: 10.3390/pr8010027) abstract

Ab Initio-Based Structural and Thermodynamic Aspects of the Electrochemical Lithiation of Silicon Nanoparticles, SE Lee and HK Lim and S Lee, CATALYSTS, 10, 8 (2020). (DOI: 10.3390/catal10010008) abstract

Characterization of ripplocation mobility in graphite, J Gruber and MW Barsoum and GJ Tucker, MATERIALS RESEARCH LETTERS, 8, 82-87 (2020). (DOI: 10.1080/21663831.2019.1702115) abstract

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study, T Vo and B Reeder and A Damone and P Newell, NANOMATERIALS, 10, 54 (2020). (DOI: 10.3390/nano10010054) abstract

Tuning the Mechanical and Adhesion Properties of Carbon Nanotubes Using Aligned Cellulose Wrap (Cellulose Nanotube): A Molecular Dynamics Study, M Shishehbor and MR Pouranian, NANOMATERIALS, 10, 154 (2020). (DOI: 10.3390/nano10010154) abstract

Anomalous Thermal Response of Graphene Kirigami Induced by Tailored Shape to Uniaxial Tensile Strain: A Molecular Dynamics Study, H Li and G Cheng and YJ Liu and D Zhong, NANOMATERIALS, 10, 126 (2020). (DOI: 10.3390/nano10010126) abstract

Patient-Specific Bone Multiscale Modelling, Fracture Simulation and Risk Analysis-A Survey, ACS Alcantara and I Assis and D Prada and K Mehle and S Schwan and L Costa-Paiva and MS Skaf and LC Wrobel and P Sollero, MATERIALS, 13, 106 (2020). (DOI: 10.3390/ma13010106) abstract

The effects of grafting density and charge fraction on the properties of ring polyelectrolyte brushes: a molecular dynamics simulation study, QH Hao and LX Liu and G Xia and LY Liu and B Miao, COLLOID AND POLYMER SCIENCE, 298, 21-33 (2020). (DOI: 10.1007/s00396-019-04579-2) abstract

Molecular Dynamics Study of the Effect of Carbon Atoms on the Surface Tension of Silicon-carbon Alloy, T Narumi and Y Shibuta and T Yoshikawa, ISIJ INTERNATIONAL, 60, 199-204 (2020). (DOI: 10.2355/isijinternational.ISIJINT-2019-308) abstract

Machinability and Surface Generation of Pd40Ni10Cu30P20 Bulk Metallic Glass in Single-Point Diamond Turning, J Xiong and H Wang and GQ Zhang and YB Chen and J Ma and RD Mo, MICROMACHINES, 11, 4 (2020). (DOI: 10.3390/mi11010004) abstract

Mechanical response and plastic deformation of coherent twin boundary with perfect and defective structures, L Zhang and W Mao and M Liu and Y Shibuta, MECHANICS OF MATERIALS, 141, 103266 (2020). (DOI: 10.1016/j.mechmat.2019.103266) abstract

Effects of Cu/graphene interface on the mechanical properties of multilayer Cu/graphene composites, WX Peng and K Sun, MECHANICS OF MATERIALS, 141, 103270 (2020). (DOI: 10.1016/j.mechmat.2019.103270) abstract

Ideal strength of nanoscale materials induced by elastic instability, DT Ho and S Kim and SY Kwon and SY Kim, MECHANICS OF MATERIALS, 141, 103241 (2020). (DOI: 10.1016/j.mechmat.2019.103241) abstract

Molecular Dynamics Simulation of the Negative Poisson's Ratio in Graphene/Cu Nanolayered Composites: Implications for Scaffold Design and Telecommunication Cables, C Zhang and C Lu and LQ Pei and JQ Li and R Wang, ACS APPLIED NANO MATERIALS, 3, 496-505 (2020). (DOI: 10.1021/acsanm.9b02063) abstract

A Mechanism of Carbon-Cluster Strengthening though Atomic Simulations, T Shimokawa and K Yasui and T Niiyama and K Kinoshita and H Sawada, JOURNAL OF THE JAPAN INSTITUTE OF METALS AND MATERIALS, 84, 19-27 (2020). (DOI: 10.2320/jinstmet.J2019036) abstract

Molecular dynamics studies of hydrogen diffusion in tungsten at elevated temperature: Concentration dependence and defect effects, LF Wang and XL Shu and DY Lin and GH Lu and HF Song, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 822-834 (2020). (DOI: 10.1016/j.ijhydene.2019.10.151) abstract

Unveiling the Working Mechanism of Graphene Bubble Film/Silicon Composite Anodes in Li-Ion Batteries: From Experiment to Modeling, KC Wasalathilake and SNS Hapuarachchi and YB Zhao and JFS Fernando and H Chen and JY Nerkar and D Golberg and SQ Zhang and C Yan, ACS APPLIED ENERGY MATERIALS, 3, 521-531 (2020). (DOI: 10.1021/acsaem.9b01778) abstract

Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study, F Miao and XL Cheng, JOURNAL OF MOLECULAR MODELING, 26, 2 (2020). (DOI: 10.1007/s00894-019-4256-4) abstract

Nanofluidic Transport Theory with Enhancement Factors Approaching One, M Heiranian and NR Aluru, ACS NANO, 14, 272-281 (2020). (DOI: 10.1021/acsnano.9b04328) abstract

Photocurrent From Single Collision 14-MeV Neutrons in GaN and GaAs, MJ Jasica and WR Wampler and G Vizkelethy and BD Hehr and ES Bielejec, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 67, 221-227 (2020). (DOI: 10.1109/TNS.2019.2949720) abstract


Vibrational analysis of Ag, Cu and Ni nanobeams using a hybrid continuum-atomistic model, AG Pourkermani and B Azizi and HN Pishkenari, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 165, 105208 (2020). (DOI: 10.1016/j.ijmecsci.2019.105208) abstract

Interfacial reactions of Cu(II) adsorption and hydrolysis driven by nano-scale confinement, AW Knight and P Ilani-Kashkouli and JA Harvey and JA Greathouse and TA Ho and N Kabengi and AG Ilgen, ENVIRONMENTAL SCIENCE-NANO, 7, 68-80 (2020). (DOI: 10.1039/c9en00855a) abstract

Toward ultralight high-strength structural materials via collapsed carbon nanotube bonding, BD Jensen and JW Kim and G Sauti and KE Wise and L Dong and HNG Wadley and JG Park and R Liang and EJ Siochi, CARBON, 156, 538-548 (2020). (DOI: 10.1016/j.carbon.2019.09.090) abstract

Monitoring water and oxygen splitting at graphene edges and folds: Insights into the lubricity of graphitic materials, P Restuccia and M Ferrario and MC Righi, CARBON, 156, 93-103 (2020). (DOI: 10.1016/j.carbon.2019.09.040) abstract

Shape- and size dependent piezoelectric properties of monolayer hexagonal boron nitride nanosheets, Y Nan and D Tan and JQ Zhao and M Willatzen and ZL Wang, NANOSCALE ADVANCES, 2, 470-477 (2020). (DOI: 10.1039/c9na00643e) abstract

Protein-Protein Interactions, Clustering, and Rheology for Bovine IgG up to High Concentrations Characterized by Small Angle X-Ray Scattering and Molecular Dynamics Simulations, A Chowdhury and G Guruprasad and AT Chen and CA Karouta and MA Blanco and TM Truskett and KP Johnston, JOURNAL OF PHARMACEUTICAL SCIENCES, 109, 696-708 (2020). (DOI: 10.1016/j.xphs.2019.11.001) abstract

pSPICA: A Coarse-Grained Force Field for Lipid Membranes Based on a Polar Water Model, Y Miyazaki and S Okazaki and W Shinoda, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 782-793 (2020). (DOI: 10.1021/acs.jctc.9b00946) abstract

Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects, WG Ouyang and I Azuri and D Mandelli and A Tkatchenko and L Kronik and M Urbakh and O Hod, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 666-676 (2020). (DOI: 10.1021/acs.jctc.9b00908) abstract

Iterative Unbiasing of Quasi-Equilibrium Sampling, F Giberti and B Cheng and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16, 100-107 (2020). (DOI: 10.1021/acs.jctc.9b00907) abstract

Engineering porous two-dimensional lattices via self-assembly of non- convex hexagonal platelets, N Pakalidou and JJ Mu and AJ Masters and C Avendano, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 376-384 (2020). (DOI: 10.1039/c9me00146h) abstract

Understanding the role of linker flexibility in soft porous coordination polymers, YJ Colon and S Furukawa, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 284-293 (2020). (DOI: 10.1039/c9me00117d) abstract

Exploiting hydrophobicity and hydrophilicity in nanopores as a design principle for "smart" MOF microtanks for methane storage, R Anderson and B Seong and Z Peterson and M Stevanak and MA Carreon and DA Gomez- Gualdron, MOLECULAR SYSTEMS DESIGN & ENGINEERING, 5, 166-176 (2020). (DOI: 10.1039/c9me00072k) abstract

Combining Image Recognition and Simulation To Reproduce the Adsorption/Desorption Behaviors of Shale Gas, K Lin and XF Huang and YP Zhao, ENERGY & FUELS, 34, 258-269 (2020). (DOI: 10.1021/acs.energyfuels.9b03669) abstract

Molecular Dynamics Study of Influences of Non-Glide Stress on < a > Slips in Magnesium, S Yoshikawa and D Matsunaka, MATERIALS TRANSACTIONS, 61, 127-135 (2020). (DOI: 10.2320/matertrans.MT-M2019263) abstract

Crystal Structure Analysis of Irradiated Ni3Al Using Molecular Dynamics Simulation, AEM Tamidi and Y Sasajima and A Iwase, MATERIALS TRANSACTIONS, 61, 72-77 (2020). (DOI: 10.2320/matertrans.MT-M2019241) abstract

Displacement Cascades in Monocrystalline Silicon: Effects of Temperature, Strain, and PKA Energy, Y Zhou and B Chen and HY He and B Li and XL Wang, NUCLEAR TECHNOLOGY, 206, 32-39 (2020). (DOI: 10.1080/00295450.2019.1613850) abstract

Computational Approaches for Elucidating Protein-Protein Interactions in Cation Channel Signaling, BC Hu and XM Zheng and Y Wang and J Wang and FJ Zhang, CURRENT DRUG TARGETS, 21, 179-192 (2020). (DOI: 10.2174/1389450120666190906154412) abstract

An Incremental Model for Defect Production upon Cascade Overlapping, Y Wang and WS Lai and JH Li, CHINESE PHYSICS LETTERS, 37, 016103 (2020). (DOI: 10.1088/0256-307X/37/1/016103) abstract

Atomistic behavior of nanoporous carbon nanotube-aluminum composite under compressive loading, ME Suk, MATERIALS RESEARCH EXPRESS, 7, 015028 (2020). (DOI: 10.1088/2053-1591/ab6092) abstract

Exploring the Potential of c-Plane Indium Gallium Nitride Quantum Dots for Twin-Photon Emission, SK Patra and S Schulz, NANO LETTERS, 20, 234-241 (2020). (DOI: 10.1021/acs.nanolett.9b03740) abstract

Reaction violence difference revealed by reactive molecular dynamics: Comparison of the thermal decomposition of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine and benzotrifuroxan, XN Huang and ZQ Qiao and XG Dai and KL Zhang and YS Wen and M Li and F Guo, CHEMICAL PHYSICS LETTERS, 739, 136861 (2020). (DOI: 10.1016/j.cplett.2019.136861) abstract

Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation, JW Guo and SY Liu and Z Wang and JW Cao and D Wang, CHEMICAL PHYSICS LETTERS, 739, 136979 (2020). (DOI: 10.1016/j.cplett.2019.136979) abstract

Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted, JM De Sousa and PAS Autreto and DS Galvao, CHEMICAL PHYSICS LETTERS, 739, 136960 (2020). (DOI: 10.1016/j.cplett.2019.136960) abstract

Ab initio molecular dynamics study of SiO2 lithiation, II Abate and CJJ Jia and B Moritz and TP Devereaux, CHEMICAL PHYSICS LETTERS, 739, 136933 (2020). (DOI: 10.1016/j.cplett.2019.136933) abstract

Distinguishing contributions of ceramic matrix and binder metal to the plasticity of nanocrystalline cermets, XR Ge and XM Liu and C Hou and H Lu and FW Tang and XF Meng and WW Xu and XY Song, IUCRJ, 7, 42-48 (2020). (DOI: 10.1107/S2052252519015471) abstract

Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics, Y Litman and J Behler and M Rossi, FARADAY DISCUSSIONS, 221, 526-546 (2020). (DOI: 10.1039/c9fd00056a) abstract

Evaluation of neutron radiation damage in zircaloy fuel clad of nuclear power plants: a study based on PKA and dpa calculations, O Noori- Kalkhoran and M Gei, PROGRESS IN NUCLEAR ENERGY, 118, 103079 (2020). (DOI: 10.1016/j.pnucene.2019.103079) abstract

The dominant role of surfaces in the hysteretic behavior of hybrid perovskites, C Caddeo and A Filippetti and A Mattoni, NANO ENERGY, 67, 104162 (2020). (DOI: 10.1016/j.nanoen.2019.104162) abstract

Effects of primary amine-based coatings on microglia internalization of nanogels, E Mauri and P Veglianese and S Papa and A Rossetti and M De Paola and A Mariani and Z Posel and P Posocco and A Sacchetti and F Rossi, COLLOIDS AND SURFACES B-BIOINTERFACES, 185, 110574 (2020). (DOI: 10.1016/j.colsurfb.2019.110574) abstract

Displacement damage study in tungsten and iron for fusion neutron irradiation, M Rajput and PV Subhash and R Srinivasan, FUSION ENGINEERING AND DESIGN, 150, 111370 (2020). (DOI: 10.1016/j.fusengdes.2019.111370) abstract

The structural changes of the mutated ankyrin repeat domain of the human TRPV4 channel alter its ATP binding ability, D Li and TH Kao and SW Chang, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 101, 103407 (2020). (DOI: 10.1016/j.jmbbm.2019.103407) abstract

Reverse non-equilibrium molecular dynamics simulations on the thermal conductivity of three-dimensional graphene nano-ribbon foams, U Degirmenci and M Kirca, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 136, 109130 (2020). (DOI: 10.1016/j.jpcs.2019.109130) abstract

Influence of helium-decoration on the interaction between 1/2 < 111 > dislocation loop and edge dislocation in BCC iron, BD Zhu and MS Huang and ZH Li, JOURNAL OF NUCLEAR MATERIALS, 528, 151866 (2020). (DOI: 10.1016/j.jnucmat.2019.151866) abstract

On the detection and classification of material defects in crystalline solids after energetic particle impact simulations, FJ Dominguez- Gutierrez and U von Toussaint, JOURNAL OF NUCLEAR MATERIALS, 528, 151833 (2020). (DOI: 10.1016/j.jnucmat.2019.151833) abstract

Dynamical stability of radiation-induced C15 clusters in iron, J Byggmastar and F Granberg, JOURNAL OF NUCLEAR MATERIALS, 528, 151893 (2020). (DOI: 10.1016/j.jnucmat.2019.151893) abstract

Heat Conduction Characteristic of Rarefied Gas in Nanochannel, R Rabani and G Heidarinejad and J Harting and E Shirani, JOURNAL OF APPLIED FLUID MECHANICS, 13, 1-13 (2020). (DOI: 10.29252/jafm.13.01.30075) abstract

Plastic deformation at dynamic compaction of aluminum nanopowder: Molecular dynamics simulations and mechanical model, AE Mayer and AA Ebel and MKA Al-Sandoqachi, INTERNATIONAL JOURNAL OF PLASTICITY, 124, 22-41 (2020). (DOI: 10.1016/j.ijplas.2019.08.005) abstract

Transformation of hydrogen bond network during CO2 clathrate hydrate dissociation, K Gets and V Belosludov and R Zhdanov and Y Bozhko and R Belosludov and O Subbotin and N Marasanov and Y Kawazoe, APPLIED SURFACE SCIENCE, 499, 143644 (2020). (DOI: 10.1016/j.apsusc.2019.143644) abstract

Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K, F Maresca and WA Curtin, ACTA MATERIALIA, 182, 235-249 (2020). (DOI: 10.1016/j.actamat.2019.10.015) abstract

Theory of screw dislocation strengthening in random BCC alloys from dilute to "High-Entropy" alloys, F Maresca and WA Curtin, ACTA MATERIALIA, 182, 144-162 (2020). (DOI: 10.1016/j.actamat.2019.10.007) abstract

Dynamic martensitic phase transformation in single-crystal silver microcubes, R Thevamaran and C Griesbach and S Yazdi and M Ponga and H Alimadadi and O Lawal and SJ Jeon and EL Thomas, ACTA MATERIALIA, 182, 131-143 (2020). (DOI: 10.1016/j.actamat.2019.10.006) abstract

Amorphization and dislocation evolution mechanisms of single crystalline 6H-SiC, ZH Wu and WD Liu and LC Zhang and S Lim, ACTA MATERIALIA, 182, 60-67 (2020). (DOI: 10.1016/j.actamat.2019.10.037) abstract

Microstructural evolution in amorphous-nanocrystalline ZrCu alloy under neutron irradiation, F Xiong and MF Li and B Malomo and L Yang, ACTA MATERIALIA, 182, 18-28 (2020). (DOI: 10.1016/j.actamat.2019.10.026) abstract

Coupling of material point method and molecular dynamics for modeling ultrafast laser interaction with metals, Y Gan, ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 110, 104-111 (2020). (DOI: 10.1016/j.enganabound.2019.10.012) abstract

Phase transformation of pure tungsten subjected to multi-directional compression, P Li and T Wu and JJ Shu and YF Zhou and X Wang and KM Xue, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 86, 105086 (2020). (DOI: 10.1016/j.ijrmhm.2019.105086) abstract

Modified embedded-atom method potential for high-temperature crystal- melt properties of Ti-Ni alloys and its application to phase field simulation of solidification, S Kavousi and BR Novak and MI Baskes and MA Zaeem and D Moldovan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 015006 (2020). (DOI: 10.1088/1361-651X/ab580c) abstract

Nanoglass-based balloon expandable stents, GP Kumar and SY Yuan and FS Cui and PS Branicio and M Jafary-Zadeh, JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS, 108, 73-79 (2020). (DOI: 10.1002/jbm.b.34367) abstract

Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulation, F Yousefi and F Khoeini and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 146, 118884 (2020). (DOI: 10.1016/j.ijheatmasstransfer.2019.118884) abstract

Molecular dynamics simulations of extended defects and their evolution in 3C?SiC by different potentials, A Sarikov and A Marzegalli and L Barbisan and E Scalise and F Montalenti and L Miglio, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 28, 015002 (2020). (DOI: 10.1088/1361-651X/ab50c7) abstract

Atomic insights in crystallization of liquid Cu on single crystal Ta and amorphous Ta, XL Gan and LL Shu and LF Fei and Y Wang and NG Zhou, MATERIALS RESEARCH EXPRESS, 7, 015201 (2020). (DOI: 10.1088/2053-1591/ab5531) abstract

Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields, TJP dos Santos and CRA Abreu and BAC Horta and FW Tavares, JOURNAL OF SUPERCRITICAL FLUIDS, 155, 104639 (2020). (DOI: 10.1016/j.supflu.2019.104639) abstract

A re-examination of the role of friction in the original Social Force Model, IM Sticco and GA Frank and FE Cornes and CO Dorso, SAFETY SCIENCE, 121, 42-53 (2020). (DOI: 10.1016/j.ssci.2019.08.041) abstract

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools, S Smidstrup and T Markussen and P Vancraeyveld and J Wellendorff and J Schneider and T Gunst and B Verstichel and D Stradi and PA Khomyakov and UG Vej-Hansen and ME Lee and ST Chill and F Rasmussen and G Penazzi and F Corsetti and A Ojanpera and K Jensen and MLN Palsgaard and U Martinez and A Blom and M Brandbyge and K Stokbro, JOURNAL OF PHYSICS-CONDENSED MATTER, 32, 015901 (2020). (DOI: 10.1088/1361-648X/ab4007) abstract

Nauticle: A general-purpose particle-based simulation tool, B Havasi- Toth, COMPUTER PHYSICS COMMUNICATIONS, 246, 106855 (2020). (DOI: 10.1016/j.cpc.2019.07.018) abstract

Effects of twin boundaries and pre-existing defects on mechanical properties and deformation mechanisms of yttria-stabilized tetragonal zirconia, N Zhang and MA Zaeem, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 40, 108-114 (2020). (DOI: 10.1016/j.jeurceramsoc.2019.09.017) abstract

Atomistic simulation of influence of laser nano-structured diamond abrasive on the polishing behavior of silicon, HF Dai and YQ Zhou and F Zhang, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 105, 104706 (2020). (DOI: 10.1016/j.mssp.2019.104706) abstract

Investigation on the efficiency and accuracy of methods for calculating melting temperature by molecular dynamics simulation, YC Zou and SK Xiang and CD Dai, COMPUTATIONAL MATERIALS SCIENCE, 171, 109156 (2020). (DOI: 10.1016/j.commatsci.2019.109156) abstract

Molecular dynamics study on void collapse in single crystal hcp-Ti under hydrostatic compression, Q Xu and W Li and JX Zhou and YJ Yin and H Nan and X Feng, COMPUTATIONAL MATERIALS SCIENCE, 171, 109280 (2020). (DOI: 10.1016/j.commatsci.2019.109280) abstract

Geometric effects on self-assemble of a BP ribbon on a CNT, YX Wang and J Cao and JR Chai and J Shi, COMPUTATIONAL MATERIALS SCIENCE, 171, 109230 (2020). (DOI: 10.1016/j.commatsci.2019.109230) abstract

Uniaxial tension deformation study of copper/nickel laminated composites: Effects of lamella number and interlamellar spacing, Y Wang and J Zuo and NS Jiang and KM Niu and Y Wu, COMPUTATIONAL MATERIALS SCIENCE, 171, 109272 (2020). (DOI: 10.1016/j.commatsci.2019.109272) abstract

On the transition of fracture toughness in metallic materials with thickness: An atomistic viewpoint, R Singh and DK Mahajan, COMPUTATIONAL MATERIALS SCIENCE, 171, 109268 (2020). (DOI: 10.1016/j.commatsci.2019.109268) abstract

Evolution in aluminum applications by numerically-designed high strength boron-nitride/Al nanocomposites, P Sedigh and A Zare and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 171, 109227 (2020). (DOI: 10.1016/j.commatsci.2019.109227) abstract

A 3D phase field dislocation dynamics model for body-centered cubic crystals, XY Peng and N Mathew and IJ Beyerlein and K Dayal and A Hunter, COMPUTATIONAL MATERIALS SCIENCE, 171, 109217 (2020). (DOI: 10.1016/j.commatsci.2019.109217) abstract

Discrepancies in the mechanical properties of gold nanowires: The importance of potential type and equilibration method, LS Morrissey and SM Handrigan and S Nakhla, COMPUTATIONAL MATERIALS SCIENCE, 171, 109234 (2020). (DOI: 10.1016/j.commatsci.2019.109234) abstract

Molecular dynamics simulation of Surface-Adsorbed-Hydrogen-Induced Dislocation Motion in a thin film, R Matsumoto and S Taketomi, COMPUTATIONAL MATERIALS SCIENCE, 171, 109240 (2020). (DOI: 10.1016/j.commatsci.2019.109240) abstract

Influence of dislocations and grain boundaries on diffraction line profiles of nano-crystalline materials: A numerical study, NN Kumar and KVM Krishna and S Chandra and R Tewari, COMPUTATIONAL MATERIALS SCIENCE, 171, 109213 (2020). (DOI: 10.1016/j.commatsci.2019.109213) abstract

Neural network aided development of a semi-empirical interatomic potential for titanium, D Dickel and DK Francis and CD Barrett, COMPUTATIONAL MATERIALS SCIENCE, 171, 109157 (2020). (DOI: 10.1016/j.commatsci.2019.109157) abstract

Structure and dynamics of Cs+ in kaolinite: Insights from molecular dynamics simulations, ZC Chen and YL Zhao and XW Xu and CL Liu and L Yang, COMPUTATIONAL MATERIALS SCIENCE, 171, 109256 (2020). (DOI: 10.1016/j.commatsci.2019.109256) abstract

Mechanism of surface nanostructure changing wettability: A molecular dynamics simulation, L Chen and SY Wang and X Xiang and WQ Tao, COMPUTATIONAL MATERIALS SCIENCE, 171, 109223 (2020). (DOI: 10.1016/j.commatsci.2019.109223) abstract

A molecular dynamics simulation on the static calibration test of a revised thin-film thermopile heat-flux sensor, K Yang and QT Yang and XX Zhu and H Wang and T Zhu and JH Liu, MEASUREMENT, 150, 107039 (2020). (DOI: 10.1016/j.measurement.2019.107039) abstract

Dynamic correspondence principle in the viscoelasticity of metallic glasses, GJ Lyu and JC Qiao and Y Yao and JM Pelletier and D Rodney and J Morthomas and C Fusco, SCRIPTA MATERIALIA, 174, 39-43 (2020). (DOI: 10.1016/j.scriptamat.2019.08.015) abstract

Slip length of methane flow under shale reservoir conditions: Effect of pore size and pressure, YL Nan and WH Li and ZH Jin, FUEL, 259, 116237 (2020). (DOI: 10.1016/j.fuel.2019.116237) abstract

Geometry-dependent stretchability and stiffness of ribbon kirigami based on large curvature curved beam model, YF Wang and CG Wang and HF Tan, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 182, 236-253 (2020). (DOI: 10.1016/j.ijsolstr.2019.08.007) abstract


Electrostrictive Cavitation in Water Induced by a SnO2 Nanoparticle, S Jackson and A Nakano and P Vashishta and RK Kalia, ACS OMEGA, 4, 22274-22279 (2019). (DOI: 10.1021/acsomega.9b00979) abstract

Inert gas cluster formation in sputter-deposited thin film CdTe solar cells, P Hatton and P Goddard and R Smith and A Abbas and C Potamialis and R Greenhalgh and JM Walls, THIN SOLID FILMS, 692, 137614 (2019). (DOI: 10.1016/j.tsf.2019.137614) abstract

The effect of CaO and MgO on the structure and properties of coal ash in the blast furnace: A molecular dynamics simulation and thermodynamic calculation, CH Jiang and KJ Li and JL Zhang and ZJ Liu and LL Niu and W Liang and MM Sun and HB Ma and ZM Wang, CHEMICAL ENGINEERING SCIENCE, 210, 115226 (2019). (DOI: 10.1016/j.ces.2019.115226) abstract

Scaling Behaviors of a Polymer Ejected from a Cavity through a Small Pore, HC Huang and PY Hsiao, PHYSICAL REVIEW LETTERS, 123, 267801 (2019). (DOI: 10.1103/PhysRevLett.123.267801) abstract

Self-diffusion in plastic flow of amorphous solids, K Karimi, PHYSICAL REVIEW E, 100, 063003 (2019). (DOI: 10.1103/PhysRevE.100.063003) abstract

Experiment and molecular dynamics study on the mechanism for hydrophobic impregnation in cement-based materials: A case of octadecane carboxylic acid, JZ Chen and Y Zhang and DS Hou and J Yu and TJ Zhao and B Yin, CONSTRUCTION AND BUILDING MATERIALS, 229, 116871 (2019). (DOI: 10.1016/j.conbuildmat.2019.116871) abstract


A novel multiscale approach to brittle fracture of nano/micro-sized components, M Kotoul and P Skalka and T Profant and P Rehak and P Sestak and M Cerny and J Pokluda, FATIGUE & FRACTURE OF ENGINEERING MATERIALS & STRUCTURES, 43, 1630-1645 (2020). (DOI: 10.1111/ffe.13179) abstract


Confined crowded polymers near attractive surfaces, K Tripathi and GI Menon and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 151, 244901 (2019). (DOI: 10.1063/1.5115284) abstract

Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures, A Tiwari and C Honingh and B Ensing, JOURNAL OF CHEMICAL PHYSICS, 151, 244124 (2019). (DOI: 10.1063/1.5131145) abstract

Sequential phase transitions and transient structured fluctuations in two-dimensional systems with a high-density Kagome lattice phase, L Nowack and SA Rice, JOURNAL OF CHEMICAL PHYSICS, 151, 244504 (2019). (DOI: 10.1063/1.5130558) abstract

Evidence of information limitations in coarse-grained models, A Khot and SB Shiring and BM Savoie, JOURNAL OF CHEMICAL PHYSICS, 151, 244105 (2019). (DOI: 10.1063/1.5129398) abstract

Large-yield exfoliation of few-layer black phosphorus nanosheets in liquid, SP Su and BY Xu and JH Ding and HB Yu, NEW JOURNAL OF CHEMISTRY, 43, 19365-19371 (2019). (DOI: 10.1039/c9nj04757c) abstract

Thick grain boundary induced strengthening in nanocrystalline Ni alloy, J Ding and D Neffati and Q Li and R Su and J Li and S Xue and Z Shang and Y Zhang and H Wang and Y Kulkarni and X Zhang, NANOSCALE, 11, 23449-23458 (2019). (DOI: 10.1039/c9nr06843k) abstract

Transport mechanism of water molecules passing through polyamide/COF mixed matrix membranes, Y Song and MJ Wei and F Xu and Y Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 26591-26597 (2019). (DOI: 10.1039/c9cp05026d) abstract

Effect of substrate wettability and flexibility on the initial stage of water vapor condensation, Q Che and YJ Lu and FH Wang and X Zhao, SOFT MATTER, 15, 10055-10064 (2019). (DOI: 10.1039/c9sm01783f) abstract

Phase Segmentation in Atom-Probe Tomography Using Deep Learning-Based Edge Detection, S Madireddy and DW Chung and T Loeffler and SKRS Sankaranarayanan and DN Seidman and P Balaprakash and O Heinonen, SCIENTIFIC REPORTS, 9, 20140 (2019). (DOI: 10.1038/s41598-019-56649-8) abstract

First-principles electronic structure in second-moment calculation of mode frequencies: Failure of quasiharmonic approximation in silicon, D Dickel and MS Daw, PHYSICAL REVIEW B, 100, 214314 (2019). (DOI: 10.1103/PhysRevB.100.214314) abstract

Thermally-Responsive Hydrogels Poly(N-Isopropylacrylamide) as the Thermal Switch, H Feng and N Tang and M An and RL Guo and DK Ma and XX Yu and JF Zang and N Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 31003-31010 (2019). (DOI: 10.1021/acs.jpcc.9b08594) abstract

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations, AT Celebi and TJH Vlugt and OA Moultos, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 11014-11025 (2019). (DOI: 10.1021/acs.jpcb.9b09729) abstract

Viscoelasticity of liquid water investigated using molecular dynamics simulations, TJ O'Sullivan and SK Kannam and D Chakraborty and BD Todd and JE Sader, PHYSICAL REVIEW FLUIDS, 4, 123302 (2019). (DOI: 10.1103/PhysRevFluids.4.123302) abstract

Well-dispersed carbon nanotube/polymer composite films and application to electromagnetic interference shielding, JH Mo and KC Kim and KS Jang, JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, 80, 190-196 (2019). (DOI: 10.1016/j.jiec.2019.07.048) abstract

Solution Rheology of Poly(acrylic acid)-Grafted Silica Nanoparticles, CF Zhang and SY Yang and V Padmanabhan and P Akcora, MACROMOLECULES, 52, 9594-9603 (2019). (DOI: 10.1021/acs.macromol.9b01309) abstract

The Influence of Lubrication and the Solid-Fluid Interaction On: Thermodynamic Properties in a Nanoscopic Scratching Process, S Stephan and M Dyga and HM Urbassek and H Hasse, LANGMUIR, 35, 16948-16960 (2019). (DOI: 10.1021/acs.langmuir.9b01033) abstract

Discrete hydrodynamics near solid walls: Non-Markovian effects and the slip boundary condition, D Duque-Zumajo and JA de la Torre and D Camargo and P Espanol, PHYSICAL REVIEW E, 100, 062133 (2019). (DOI: 10.1103/PhysRevE.100.062133) abstract

Microscopic Slip Boundary Conditions in Unsteady Fluid Flows, JA de la Torre and D Duque-Zumajo and D Camargo and P Espanol, PHYSICAL REVIEW LETTERS, 123, 264501 (2019). (DOI: 10.1103/PhysRevLett.123.264501) abstract

Elementary plastic events in amorphous silica, S Bonfanti and R Guerra and C Mondal and I Procaccia and S Zapperi, PHYSICAL REVIEW E, 100, 060602 (2019). (DOI: 10.1103/PhysRevE.100.060602) abstract

Verification of the phonon relaxation time approximation by probing the relaxation process of a single excited mode, T Hori, PHYSICAL REVIEW B, 100, 214116 (2019). (DOI: 10.1103/PhysRevB.100.214116) abstract


Effect of carbon nanotube on radiation resistance of CNT-Cu nanocomposite: MD simulation, A Hosseini and MN Nasrabadi and A Esfandiarpour, JOURNAL OF MATERIALS SCIENCE, 55, 4311-4320 (2020). (DOI: 10.1007/s10853-019-04309-7) abstract


Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids, Z Li and SY Xiong and C Sievers and Y Hu and ZY Fan and N Wei and H Bao and SD Chen and D Donadio and T Ala-Nissila, JOURNAL OF CHEMICAL PHYSICS, 151, 234105 (2019). (DOI: 10.1063/1.5132543) abstract

Transitions between nanomechanical and continuum mechanical contacts: new insights from liquid structure, SJ Chen and WQ Chen and YB Ouyang and T Matthai and LH Zhang, NANOSCALE, 11, 22954-22963 (2019). (DOI: 10.1039/c9nr07180f) abstract


Atomic simulation of AlGaN film deposition on AlN template, LB Zhang and L Li and YF Wang and YL Suo and S Liu and ZY Gan, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1702728) abstract


MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials, M Ricci and OM Roscioni and L Querciagrossa and C Zannoni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 26195-26211 (2019). (DOI: 10.1039/c9cp04120f) abstract

Directional Gradientless Thermoexcited Rotating System Based on Carbon Nanotubes and Graphene, X Wu and Q Han, JOURNAL OF NANOMATERIALS, 2019, 8263843 (2019). (DOI: 10.1155/2019/8263843) abstract

Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending, N Tomoshige and H Mizuno and T Mori and K Kim and N Matubayasi, SCIENTIFIC REPORTS, 9, 19514 (2019). (DOI: 10.1038/s41598-019-55564-2) abstract

Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching, B Koyluoglu and S Alaei and M Kurban, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 33, 1950373 (2019). (DOI: 10.1142/S0217979219503739) abstract

Molecular dynamics simulation of effect of temperature on void nucleation and growth of single crystal iron at a high strain rate, YT Wang and XG Zeng and X Yang, ACTA PHYSICA SINICA, 68, 246102 (2019). (DOI: 10.7498/aps.68.20190920) abstract

Phase manipulation of topologically engineered AB-type multi-block copolymers, S Li and W Tao and K Gao and N Athir and FZ Li and YL Chen and J Liu and LQ Zhang and M Tsige, RSC ADVANCES, 9, 42029-42042 (2019). (DOI: 10.1039/c9ra07734k) abstract

Unidirectional transport of water nanodroplets entrapped inside a nonparallel smooth surface: a molecular dynamics simulation study, A Mahmood and S Chen and L Chen and D Liu and CL Chen and D Weng and JD Wang, RSC ADVANCES, 9, 41984-41992 (2019). (DOI: 10.1039/c9ra08968c) abstract

Tailored morphology and highly enhanced phonon transport in polymer fibers: a multiscale computational framework, SC Lin and ZL Cai and Y Wang and LL Zhao and CX Zhai, NPJ COMPUTATIONAL MATERIALS, 5, 126 (2019). (DOI: 10.1038/s41524-019-0264-2) abstract

Timescale divergence at the shear jamming transition, HA Vinutha and K Ramola and B Chakraborty and S Sastry, GRANULAR MATTER, 22, 16 (2019). (DOI: 10.1007/s10035-019-0983-6) abstract

Interaction Geometry Causes Spectral Line-Shape Broadening at the Solid/Liquid Interface, N Kumar and S Kaur and R Kumar and MC Wilson and S Bekele and M Tsige and A Dhinojwala, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 30447-30457 (2019). (DOI: 10.1021/acs.jpcc.9b09463) abstract

Toward ab Initio Ground States of Gold Clusters via Neural Network Modeling, A Thorn and J Rojas-Nunez and S Hajinazar and SE Baltazar and AN Kolmogorov, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 30088-30098 (2019). (DOI: 10.1021/acs.jpcc.9b08517) abstract

Determining Diffusion Coefficients of Chemical Warfare Agents in Metal- Organic Frameworks, M Agrawal and SE Boulfelfel and DFS Gallis and JA Greathouse and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 7823-7830 (2019). (DOI: 10.1021/acs.jpclett.9b03119) abstract

Rational Coarse-Grained Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes, A Manandhar and K Chakraborty and PK Tang and M Kang and PC Zhang and HG Cui and SM Loverde, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10582-10593 (2019). (DOI: 10.1021/acs.jpcb.9b07417) abstract


Molecular dynamic simulation of defect-driven rotary system based on a triple-walled carbon nanotube and graphene, XT Lin and Q Han, MOLECULAR SIMULATION, 46, 356-361 (2020). (DOI: 10.1080/08927022.2019.1703977) abstract


Capture Deformation Twinning in Mg during Shock Compression with Ultrafast Synchrotron X-Ray Diffraction, S Chen and YX Li and NB Zhang and JW Huang and HM Hou and SJ Ye and T Zhong and XL Zeng and D Fan and L Lu and L Wang and T Sun and K Fezzaa and YY Zhang and MX Tang and SN Luo, PHYSICAL REVIEW LETTERS, 123, 255501 (2019). (DOI: 10.1103/PhysRevLett.123.255501) abstract

Bond-order potentials for the Ti3AlC2 and Ti3SiC2 MAX phases, G Plummer and GJ Tucker, PHYSICAL REVIEW B, 100, 214114 (2019). (DOI: 10.1103/PhysRevB.100.214114) abstract


Integration of Atomistic Simulation with Experiment Using Time- Temperature Superposition for a Cross-Linked Epoxy Network, KS Khare and FR Phelan, MACROMOLECULAR THEORY AND SIMULATIONS, 29, 1900032 (2020). (DOI: 10.1002/mats.201900032) abstract

Irradiation-induced brittle-to-ductile transition in alpha-quartz, R Ravinder and A Kumar and R Kumar and P Vangla and NMA Krishnan, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103, 3962-3970 (2020). (DOI: 10.1111/jace.16951) abstract


Efficient conversion of chemical energy into mechanical work by Hsp70 chaperones, S Assenza and AS Sassi and R Kellner and B Schuler and P De Los Rios and A Barducci, ELIFE, 8, e48491 (2019). (DOI: 10.7554/eLife.48491) abstract

Mechanisms of 1,4-Dioxane Biodegradation and Adsorption by Bio-Zeolite in the Presence of Chlorinated Solvents: Experimental and Molecular Dynamics Simulation Studies, Y Liu and NW Johnson and C Liu and RH Chen and M Zhong and YH Dong and S Mahendra, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 53, 14538-14547 (2019). (DOI: 10.1021/acs.est.9b04154) abstract

Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects, A Silvestri and E Ataman and A Budi and SLS Stipp and JD Gale and P Raiteri, LANGMUIR, 35, 16669-16678 (2019). (DOI: 10.1021/acs.langmuir.9b02881) abstract

First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105), X Wang and Q Zeng and JS Li and ML Yang, ACS OMEGA, 4, 21054-21062 (2019). (DOI: 10.1021/acsomega.9b02410) abstract


Interatomic Potential Model Development: Finite-Temperature Dynamics Machine Learning, JQ Wang and S Shin and S Lee, ADVANCED THEORY AND SIMULATIONS, 3, 1900210 (2020). (DOI: 10.1002/adts.201900210) abstract

On the validity of the Stokes-Einstein relation for various water force fields, IN Tsimpanogiannis and SH Jamali and IG Economou and TJH Vlugt and OA Moultos, MOLECULAR PHYSICS, 118 (2020). (DOI: 10.1080/00268976.2019.1702729) abstract


Driving the polymerization of PEDOT:PSS by means of a nanoporous template: Effects on the structure, A Pinna and MF Casula and L Pilia and A Cappai and C Melis and PC Ricci and CM Carbonaro, POLYMER, 185, 121941 (2019). (DOI: 10.1016/j.polymer.2019.121941) abstract

Non-monotonic dependence of fluid dissipation on fluid density in fluid-coupled nanoresonators, TH Pial and YB Wang and S Das, APPLIED PHYSICS LETTERS, 115, 251601 (2019). (DOI: 10.1063/1.5131648) abstract

Preparation of MWCNTs-Graphene-Cellulose Fiber with Ionic Liquids, YR Liu and YL Wang and Y Nie and CL Wang and XY Ji and L Zhou and FJ Pan and SJ Zhang, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7, 20013-20021 (2019). (DOI: 10.1021/acssuschemeng.9b05489) abstract

Elasticity and thermal transport of commodity plastics, C Ruscher and J Rottler and CE Boott and MJ MacLachlan and D Mukherji, PHYSICAL REVIEW MATERIALS, 3, 125604 (2019). (DOI: 10.1103/PhysRevMaterials.3.125604) abstract


Effect of the shear field on the conductive percolated network formation in a nanoparticle filled polymer nanocomposites, TT Li and WF Zhang and H Zhang and YY Gao and XY Zhao and LQ Zhang, SOFT MATERIALS, 18, 128-139 (2020). (DOI: 10.1080/1539445X.2019.1701496) abstract


Molecular dynamics simulation studies of displacement cascade induced defects in gold nanotubes, WQ Liu and YH Chen and JL Duan and PH Chen and RZ Qiu and SX Zhang and J Liu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 461, 142-148 (2019). (DOI: 10.1016/j.nimb.2019.09.029) abstract

Effect of hydrogen atom concentration on hydrogen migration and bubble evolution in bcc iron, YX Wei and N Gao and D Wang and C Chen and LP Guo, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 461, 83-87 (2019). (DOI: 10.1016/j.nimb.2019.09.025) abstract

A study on the mobility of 1/2 < 111 >(011)over-bar edge dislocation in low-carbon alpha-Fe and its interactions with damage cascade: On picosecond time scale using molecular dynamics simulations, SM Zamzamian and SAH Feghhi and M Samadfam, JOURNAL OF NUCLEAR MATERIALS, 527, 151806 (2019). (DOI: 10.1016/j.jnucmat.2019.151806) abstract

Oxygen defects stabilize the crystal structure of MgAl2O4 spinel under irradiation, CG Liu and YH Li and T Shi and Q Peng and F Gao, JOURNAL OF NUCLEAR MATERIALS, 527, 151830 (2019). (DOI: 10.1016/j.jnucmat.2019.151830) abstract

Silymarin-albumin nanoplex: Preparation and its potential application as an antioxidant in nervous system in vitro and in vivo, MJ Sohrabi and AR Dehpour and F Attar and A Hasan and N Mohammad-Sadeghi and AA Meratan and FM Aziz and A Salihi and MS Shekha and K Akhtari and K Shahpasand and SMM Hojjati and M Sharifi and AA Saboury and SM Rezayat and SE Mousavi and M Falahati, INTERNATIONAL JOURNAL OF PHARMACEUTICS, 572, 118824 (2019). (DOI: 10.1016/j.ijpharm.2019.118824) abstract

System size effect on crystal nuclei morphology in supercooled metallic melt, E Kirova and V Pisarev, JOURNAL OF CRYSTAL GROWTH, 528, 125266 (2019). (DOI: 10.1016/j.jcrysgro.2019.125266) abstract

Chemomechanics of transfer printing of thin films in a liquid environment, Y Zhang and BOO Kim and Y Gao and DS Wie and CH Lee and BX Xu, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 180, 30-44 (2019). (DOI: 10.1016/j.ijsolstr.2019.07.011) abstract

Revealing inconsistencies in X-ray width methods for nanomaterials, C Kunka and BL Boyce and SM Foiles and R Dingreville, NANOSCALE, 11, 22456-22466 (2019). (DOI: 10.1039/c9nr08268a) abstract

Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures, TJ Yoon and LA Patel and MJ Vigil and KA Maerzke and AT Findikoglu and RP Currier, JOURNAL OF CHEMICAL PHYSICS, 151, 224504 (2019). (DOI: 10.1063/1.5128671) abstract

Excess thermal energy and latent heat in nanocluster collisional growth, H Yang and Y Drossinos and CJ Hogan, JOURNAL OF CHEMICAL PHYSICS, 151, 224304 (2019). (DOI: 10.1063/1.5129918) abstract

An efficient computational procedure to obtain a more stable glass structure, S Urata, JOURNAL OF CHEMICAL PHYSICS, 151, 224502 (2019). (DOI: 10.1063/1.5133413) abstract

Analysis of local density potentials, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 151, 224106 (2019). (DOI: 10.1063/1.5128665) abstract

High-temperature reactive wetting systems: Role of lattice constant, SY Wang and SL Wang and YR Yang and XD Wang and DJ Lee, CHEMICAL ENGINEERING SCIENCE, 209, 115206 (2019). (DOI: 10.1016/j.ces.2019.115206) abstract


UMMAP: a statistical analysis software package for molecular modelling, DJ Bray and A Del Regno and RL Anderson, MOLECULAR SIMULATION, 46, 308-322 (2020). (DOI: 10.1080/08927022.2019.1699656) abstract


Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations, J Rogal and E Schneider and ME Tuckerman, PHYSICAL REVIEW LETTERS, 123, 245701 (2019). (DOI: 10.1103/PhysRevLett.123.245701) abstract

Nonisentropic Release of a Shocked Solid, PG Heighway and M Sliwa and D McGonegle and C Wehrenberg and CA Bolme and J Eggert and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and RE Rudd and RF Smith and MJ Suggit and D Swift and F Tavella and BA Remington and JS Wark, PHYSICAL REVIEW LETTERS, 123, 245501 (2019). (DOI: 10.1103/PhysRevLett.123.245501) abstract

Formation of metal/semiconductor Cu-Si composite nanostructures, NV Yumozhapova and AV Nomoev and VV Syzrantsev and EC Khartaeva, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 10, 2497-2504 (2019). (DOI: 10.3762/bjnano.10.240) abstract

The structure of graphene on graphene/C-60/Cu interfaces: a molecular dynamics study, AF Fonseca and SO Dantas and DS Galvao and DF Zhang and SB Sinnott, NANOTECHNOLOGY, 30, 505707 (2019). (DOI: 10.1088/1361-6528/ab4431) abstract

Slip length and structure of liquid water flowing past atomistic smooth charged walls, XR Geng and M Yu and W Zhang and QW Liu and XP Yu and Y Lu, SCIENTIFIC REPORTS, 9, 18957 (2019). (DOI: 10.1038/s41598-019-55491-2) abstract

Dodecagonal bilayer graphene quasicrystal and its approximants, GD Yu and ZW Wu and Z Zhan and MI Katsnelson and SJ Yuan, NPJ COMPUTATIONAL MATERIALS, 5, 122 (2019). (DOI: 10.1038/s41524-019-0258-0) abstract

Probing Structural Reconstruction of Metal Nanoparticles under Annealing and Water Vapor Conditions: A Theoretical Study, ZM Wang and W An and YG Sun and MS Hybertsen, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29783-29793 (2019). (DOI: 10.1021/acs.jpcc.9b09678) abstract

Thermophoresis of Nanodroplets in Deformed Carbon Nanotubes Due to Nanoindentation, QQ Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29750-29758 (2019). (DOI: 10.1021/acs.jpcc.9b09197) abstract

Atomistic Insights into Hydrogen-Bonding-Driven Competitive Adsorption of Acetone-Chloroform Binary Mixtures, N Kumar and S Singla and MC Wilson and S Kaur and S Bekele and M Tsige and A Dhinojwala, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29729-29738 (2019). (DOI: 10.1021/acs.jpcc.9b09019) abstract

Thermal Stability of Methyl-Functionalized MOF-5, SA Mohamed and S Chong and J Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29686-29692 (2019). (DOI: 10.1021/acs.jpcc.9b08060) abstract

Pt3MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach, P Brault and C Coutanceau and A Caillard and S Baranton, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29656-29664 (2019). (DOI: 10.1021/acs.jpcc.9b06476) abstract

Transport Properties of Li-TFSI Water-in-Salt Electrolytes, Z Li and R Bouchal and T Mendez-Morales and AL Rollet and C Rizzi and S Le Vot and F Favier and B Rotenberg and O Borodin and O Fontaine and M Salanne, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10514-10521 (2019). (DOI: 10.1021/acs.jpcb.9b08961) abstract

Interaction of Human Telomeric i-Motif DNA with Single-Walled Carbon Nanotubes: Insights from Molecular Dynamics Simulations, P Wolski and P Wojton and K Nieszporek and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10343-10353 (2019). (DOI: 10.1021/acs.jpcb.9b07292) abstract

Diffusion Tensors of Arbitrary-Shaped Nanoparticles in Fluid by Molecular Dynamics Simulation, ZT Zhang and X Zhao and BY Cao, SCIENTIFIC REPORTS, 9, 18943 (2019). (DOI: 10.1038/s41598-019-55042-9) abstract

Abrupt elastic-to-plastic transition in pentagonal nanowires under bending, S Vlassov and M Mets and B Polyakov and JJ Bian and L Dorogin and V Zadin, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 10, 2468-2476 (2019). (DOI: 10.3762/bjnano.10.237) abstract

Hydroxyl-rich macromolecules enable the bio-inspired synthesis of single crystal nanocomposites, YY Kim and R Darkins and A Broad and AN Kulak and MA Holden and O Nahi and SP Armes and CC Tang and RF Thompson and F Marin and DM Duffy and FC Meldrum, NATURE COMMUNICATIONS, 10, 5682 (2019). (DOI: 10.1038/s41467-019-13422-9) abstract

High flexoelectric constants in Janus transition-metal dichalcogenides, B Javvaji and B He and XY Zhuang and HS Park, PHYSICAL REVIEW MATERIALS, 3, 125402 (2019). (DOI: 10.1103/PhysRevMaterials.3.125402) abstract

Impact of Cyclic Block Copolymer Chain Architecture and Degree of Polymerization on Nanoscale Domain Spacing: A Simulation and Scaling Theory Analysis, AD Goodson and JE Troxler and MS Rick and HS Ashbaugh and JNL Albert, MACROMOLECULES, 52, 9389-9397 (2019). (DOI: 10.1021/acs.macromol.9b02015) abstract

Multiscale Modeling of Sub-Entanglement-Scale Chain Stretching and Strain Hardening in Deformed Polymeric Glasses, WZ Zou and S Moghadam and RS Hoy and RG Larson, MACROMOLECULES, 52, 9248-9260 (2019). (DOI: 10.1021/acs.macromol.9b00901) abstract

Heat dissipation in quasi-ballistic single-atom contacts at room temperature, M Tsutsui and YC Chen, SCIENTIFIC REPORTS, 9, 18677 (2019). (DOI: 10.1038/s41598-019-55048-3) abstract


The damage and healing of quartz under radiation at high temperatures, S Zhou and JW Ju, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 29, 923-942 (2020). (DOI: 10.1177/1056789519894547) abstract


A black phosphorus nanoconveyor belt system, AP Hua and JH Zhao and N Wei, APPLIED PHYSICS LETTERS, 115, 243103 (2019). (DOI: 10.1063/1.5133149) abstract

Curie-Weiss behavior of liquid structure and ideal glass state, CW Ryu and W Dmowski and KF Kelton and GW Lee and ES Park and JR Morris and T Egami, SCIENTIFIC REPORTS, 9, 18579 (2019). (DOI: 10.1038/s41598-019-54758-y) abstract

Microstructure evolution during near-T-g annealing and its effect on shear banding in model alloys, MH Yang and B Cai and Y Sun and F Zhang and YF Wang and CZ Wang and KM Ho, PHYSICAL REVIEW MATERIALS, 3, 125602 (2019). (DOI: 10.1103/PhysRevMaterials.3.125602) abstract

Exceptional high thermal conductivity of inter-connected annular graphite structures, SY Zhuang and FY Zhang and YD Liu and CX Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 25495-25505 (2019). (DOI: 10.1039/c9cp05216j) abstract

A cross-interface model for thermal transport across the interface between overlapped nanoribbons, WT Feng and XX Yu and Y Wang and DK Ma and ZJ Sun and CC Deng and N Yang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 25072-25079 (2019). (DOI: 10.1039/c9cp04694a) abstract

Quantum nature of the hydrogen bond from ambient conditions down to ultra-low temperatures, C Schran and D Marx, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24967-24975 (2019). (DOI: 10.1039/c9cp04795f) abstract

Generalised dissipative particle dynamics with energy conservation: density- and temperature-dependent potentials, JB Avalos and M Lisal and JP Larentzos and AD Mackie and JK Brennan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21, 24891-24911 (2019). (DOI: 10.1039/c9cp04404c) abstract

Mechanical properties of monolayer ternary transitional metal dichalogenides MoS2XTe2(1 (-) (X)): A molecular dynamics study, PH Ying and J Zhang and Z Zhong, JOURNAL OF APPLIED PHYSICS, 126, 215105 (2019). (DOI: 10.1063/1.5122264) abstract

Anomalous self-diffusion, structural and energy relaxations and temporal scaling laws in pure tantalum and pure vanadium metallic glasses, DH Xu and ZM Wang and JS Saini and FZ Chen, JOURNAL OF APPLIED PHYSICS, 126, 215110 (2019). (DOI: 10.1063/1.5129645) abstract

Enhanced co-deformation of a heterogeneous nanolayered Cu/Ni composite, YD Wang and JJ Li and WJ Lu and FP Yuan and XL Wu, JOURNAL OF APPLIED PHYSICS, 126, 215111 (2019). (DOI: 10.1063/1.5121625) abstract

Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys, MI Mendelev and Y Sun and F Zhang and CZ Wang and KM Ho, JOURNAL OF CHEMICAL PHYSICS, 151, 214502 (2019). (DOI: 10.1063/1.5131500) abstract

Cavitation, crazing and bond scission in chemically cross-linked polymer nanocomposites, H Zhang and HX Li and FY Hu and WC Wang and XY Zhao and YY Gao and LQ Zhang, SOFT MATTER, 15, 9195-9204 (2019). (DOI: 10.1039/c9sm01664c) abstract


Atomic simulation of homoepitaxial AlN on non-polar (11-20) plane, LB Zhang and RJ Zhang and H Yan and K Sun and S Liu and ZY Gan, MOLECULAR SIMULATION, 46, 706-712 (2020). (DOI: 10.1080/08927022.2019.1697816) abstract


Origin of the mixed alkali effect in silicate glass, Y Onodera and Y Takimoto and H Hijiya and T Taniguchi and S Urata and S Inaba and S Fujita and I Obayashi and Y Hiraoka and S Kohara, NPG ASIA MATERIALS, 11, 75 (2019). (DOI: 10.1038/s41427-019-0180-4) abstract

Hexagonal Superalignment of Nano-Objects with Tunable Separation in a Dilute and Spacer-Free Solution, CY Su and Q Lyu and DY Kang and ZH Yang and CH Lam and YH Chen and SC Lo and CC Hua and LC Lin, PHYSICAL REVIEW LETTERS, 123, 238002 (2019). (DOI: 10.1103/PhysRevLett.123.238002) abstract


Buckling analysis of boron nitride nanotube with and without defect using molecular dynamic simulation, H Zeighampour and YT Beni, MOLECULAR SIMULATION, 46, 279-288 (2020). (DOI: 10.1080/08927022.2019.1697817) abstract

Ewald summation for ion-dipole mixture under the dielectric confinement, JX Yuan, MOLECULAR SIMULATION, 46, I-VI (2020). (DOI: 10.1080/08927022.2019.1698740) abstract

Transferability of interatomic potentials with insights into the structure-property relationship of SiO2-CaO-MgO-Al2O3 melts, KJ Li and HT Li and CH Jiang and JL Zhang and ZJ Liu and S Ren, MOLECULAR SIMULATION, 46, 289-299 (2020). (DOI: 10.1080/08927022.2019.1698739) abstract


Thermal Energy Transport across the Interface between Phase Change Material n-Heneicosane in Solid and Liquid Phases and Few-Layer Graphene, HK Chilukoti and TH Zhou and VR Ardham and MC Bohm and F Muller-Plathe, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29192-29202 (2019). (DOI: 10.1021/acs.jpcc.9b07054) abstract

Deformation and Swelling of Kerogen Matrix in Light Hydrocarbons and Carbon Dioxide, S Tesson and A Firoozabadi, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29173-29183 (2019). (DOI: 10.1021/acs.jpcc.9b04592) abstract

Controlled Pore Generation in Single-Layer Graphene Oxide for Membrane Desalination, F Raffone and F Savazzi and G Cicero, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 7492-7497 (2019). (DOI: 10.1021/acs.jpclett.9b03255) abstract

Topological. Identification Criteria, Stability, and Relevance of Pentagonal Nanochannels in Amorphous Ice, N Pingua and PA Apte, JOURNAL OF PHYSICAL CHEMISTRY B, 123, 10301-10310 (2019). (DOI: 10.1021/acs.jpcb.9b08877) abstract

A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses, Q Wang and A Jain, NATURE COMMUNICATIONS, 10, 5537 (2019). (DOI: 10.1038/s41467-019-13511-9) abstract

Amorphous structure in single-crystal magnesium under compression along the c axis with ultrahigh strain rate, ST Wang and H Pan and AM He and P Wang and FG Zhang, PHYSICAL REVIEW B, 100, 214106 (2019). (DOI: 10.1103/PhysRevB.100.214106) abstract


Hexa <-> tetra silicene crystal-crystal phase transition, VV Hoang and NH Giang and V Bubanja, PHILOSOPHICAL MAGAZINE, 100, 551-570 (2020). (DOI: 10.1080/14786435.2019.1696483) abstract


Continuous strengthening in nanotwinned diamond, B Wen and B Xu and YB Wang and GY Gao and XF Zhou and ZS Zhao and YJ Tian, NPJ COMPUTATIONAL MATERIALS, 5, 117 (2019). (DOI: 10.1038/s41524-019-0256-2) abstract

Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees, K Duan and YL He and YJ Li and JH Liu and JJ Zhang and YJ Hu and RM Lin and XL Wang and WM Deng and L Li, MATERIALS & DESIGN, 183, 108130 (2019). (DOI: 10.1016/j.matdes.2019.108130) abstract

Ion Rejection in Covalent Organic Frameworks: Revealing the Overlooked Effect of In-Pore Transport, F Xu and MJ Wei and X Zhang and Y Wang, ACS APPLIED MATERIALS & INTERFACES, 11, 45246-45255 (2019). (DOI: 10.1021/acsami.9b18234) abstract

Multilayer Graphene-Based Thermal Rectifier with Interlayer Gradient Functionalization, AR Wei and S Lahkar and XX Li and SP Li and H Ye, ACS APPLIED MATERIALS & INTERFACES, 11, 45180-45188 (2019). (DOI: 10.1021/acsami.9b11762) abstract

Structural Transformations in the Grain Boundary Region of Nanocrystalline Metals Under Mechanical Loading, KP Zolnikov and DS Kryzhevich and AV Korchuganov, RUSSIAN PHYSICS JOURNAL, 62, 1357-1362 (2019). (DOI: 10.1007/s11182-019-01855-0) abstract


Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials, BC Barnes and KW Leiter and JP Larentzos and JK Brennan, PROPELLANTS EXPLOSIVES PYROTECHNICS, 45, 177-195 (2020). (DOI: 10.1002/prep.201900187) abstract

Pore sealing mechanism in OSG low-k films under ion bombardment, EN Voronina and AA Sycheva and DV Lopaev and TV Rakhimova and AT Rakhimov and OV Proshina and DG Voloshin and SM Zyryanov and AI Zotovich and YA Mankelevich, PLASMA PROCESSES AND POLYMERS, 17, e1900165 (2020). (DOI: 10.1002/ppap.201900165) abstract

The effect of many-body potential type and parameterisation on the accuracy of predicting mechanical properties of aluminium using molecular dynamics, S Subedi and LS Morrissey and SM Handrigan and S Nakhla, MOLECULAR SIMULATION, 46, 271-278 (2020). (DOI: 10.1080/08927022.2019.1697439) abstract


Vacancy-assisted core transformation and mobility modulation of a-type edge dislocations in wurtzite GaN, C Chen and FC Meng and HC Chen and PF Ou and GQ Lan and B Li and QW Qiu and J Song, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52, 495301 (2019). (DOI: 10.1088/1361-6463/ab3f78) abstract

Fast, Scalable, and Interactive Software for Landau-de Gennes Numerical Modeling of Nematic Topological Defects, DM Sussman and DA Beller, FRONTIERS IN PHYSICS, 7, 204 (2019). (DOI: 10.3389/fphy.2019.00204) abstract

Molecular Dynamics Study of Poly(dimethylsiloxane) Nanostructure Distortion in a Soft Lithography Demolding Process, AHA Manap and SSM Izah and K Mohamed, ACS OMEGA, 4, 20257-20264 (2019). (DOI: 10.1021/acsomega.9b02547) abstract

The end of ice I, DR Moberg and D Becker and CW Dierking and F Zurheide and B Bandow and U Buck and A Hudait and V Molinero and F Paesani and T Zeuch, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116, 24413-24419 (2019). (DOI: 10.1073/pnas.1914254116) abstract

A flexible-molecule force field to model and study hexanitrohexaazaisowurtzitane (CL-20) - polymorphism under extreme conditions, X Bidault and S Chaudhuri, RSC ADVANCES, 9, 39649-39661 (2019). (DOI: 10.1039/c9ra07645j) abstract

Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations, YC Chu and JJ Shi and K Miao and Y Zhong and P Sarangapani and TS Fisher and G Klimeck and XL Ruan and T Kubis, APPLIED PHYSICS LETTERS, 115, 231601 (2019). (DOI: 10.1063/1.5125037) abstract


Effect of hydrogen functionalization on interfacial behavior of defective-graphene/polymer nanocomposites, R Sun and LL Li and HN Zhang and J Yang, POLYMER COMPOSITES, 41, 1291-1298 (2020). (DOI: 10.1002/pc.25454) abstract


Commensurate-incommensurate phase transition of dense potassium simulated by machine-learned interatomic potential, L Zhao and HX Zong and XD Ding and J Sun and GJ Ackland, PHYSICAL REVIEW B, 100, 220101 (2019). (DOI: 10.1103/PhysRevB.100.220101) abstract

Temperature Activates Contact Aging in Silica Nanocontacts, M Vorholzer and JG Vilhena and R Perez and E Gnecco and D Dietzel and A Schirmeisen, PHYSICAL REVIEW X, 9, 041045 (2019). (DOI: 10.1103/PhysRevX.9.041045) abstract


A comparison of dynamic properties of a core-softened system of particles across glass transition, melting and random tiling formation, YD Fomin, PHYSICS AND CHEMISTRY OF LIQUIDS, 58, 290-301 (2020). (DOI: 10.1080/00319104.2019.1698043) abstract


Mean Free Path of Gas Molecules in Organic Nanochannels Using Molecular Simulations, S Baek and IY Akkutlu, SPE JOURNAL, 24, 2555-2573 (2019). abstract

Effect of dynamic oscillation shear flow intensity on the mechanical and morphological properties of high-density polyethylene: An integrated experimental and molecular dynamics simulation study, T Liu and W Li and LW Li and XF Peng and TR Kuang, POLYMER TESTING, 80, 106122 (2019). (DOI: 10.1016/j.polymertesting.2019.106122) abstract

Molecular Refraction and Nonlinear Refractive Index of Supercritical Carbon Dioxide under Clustering Conditions, EI Mareev and VA Aleshkevich and FV Potemkin and NV Minaev and VM Gordienko, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 13, 1214-1219 (2019). (DOI: 10.1134/S1990793119070261) abstract

Influence of point and linear defects on thermal and mechanical properties of germanium nanowire: a molecular dynamics study, M Abdollahi and J Davoodi and M Mohammadi, MATERIALS RESEARCH EXPRESS, 6, 1250j4 (2019). (DOI: 10.1088/2053-1591/ab5e47) abstract

Molecular Dynamics (MD) Simulation of Zwitterion-Functionalized PMMA with Hydrophilic and Antifouling Surface Characteristics, P Vousoughi and MR Moghbeli and SJ Nikkhah, MACROMOLECULAR RESEARCH, 27, 1200-1209 (2019). (DOI: 10.1007/s13233-019-7163-8) abstract

Inhibition Effect of Kinetic Hydrate Inhibitors on the Growth of Methane Hydrate in Gas-Liquid Phase Separation State, LW Cheng and LM Wang and Z Li and B Liu and GJ Chen, ENERGIES, 12, 4482 (2019). (DOI: 10.3390/en12234482) abstract

The Study of Nanoindentation of Atomically Flat GaAs Surface using the Tip of Atomic-Force Microscope, ND Prasolov and IA Ermakov and AA Gutkin and VA Solov'ev and LM Dorogin and SG Konnikov and PN Brunkov, SEMICONDUCTORS, 53, 2110-2114 (2019). (DOI: 10.1134/S1063782619120224) abstract

Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu- Ta Alloy, WB Li and X Wang and LB Gao and Y Lu and WD Wang, MATERIALS, 12, 3913 (2019). (DOI: 10.3390/ma12233913) abstract

Entropy-Induced Separation of Binary Semiflexible Ring Polymer Mixtures in Spherical Confinement, XL Zhou and FC Guo and K Li and LL He and LX Zhang, POLYMERS, 11, 1992 (2019). (DOI: 10.3390/polym11121992) abstract

Stacks of Azobenzene Stars: Self-Assembly Scenario and Stabilising Forces Quantified in Computer Modelling, V Savchenko and M Koch and AS Pavlov and M Saphiannikova and O Guskova, MOLECULES, 24, 4387 (2019). (DOI: 10.3390/molecules24234387) abstract

Anisotropic mechanical behavior of two dimensional silicon carbide: effect of temperature and vacancy defects, ASMJ Islam and S Islam and N Ferdous and J Park and AG Bhuiyan and A Hashimoto, MATERIALS RESEARCH EXPRESS, 6, 125073 (2019). (DOI: 10.1088/2053-1591/ab5a96) abstract

FastNBL: fast neighbor lists establishment for molecular dynamics simulation based on bitwise operations (vol 457, pg 235, 2020), K Li and SG Li and S Huang and YF Chen and YQ Zhang, JOURNAL OF SUPERCOMPUTING, 75, 8339-8340 (2019). (DOI: 10.1007/s11227-019-02956-w) abstract

NUFEB: A massively parallel simulator for individual-based modelling of microbial communities, BW Li and D Taniguchi and JP Gedara and V Gogulancea and R Gonzalez-Cabaleiro and JJ Chen and AS McGough and ID Ofiteru and TP Curtis and P Zuliani, PLOS COMPUTATIONAL BIOLOGY, 15, e1007125 (2019). (DOI: 10.1371/journal.pcbi.1007125) abstract

Self-Propelled Janus Microdimer Swimmers under a Rotating Magnetic Field, SM Yu and NZ Ma and H Yu and HR Sun and XC Chang and ZG Wu and JX Deng and SQ Zhao and WY Wang and GY Zhang and WW Zhang and QS Zhao and TL Li, NANOMATERIALS, 9, 1672 (2019). (DOI: 10.3390/nano9121672) abstract

Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch, SY Weng and X Chen and X Yue and T Fu and XH Peng, NANOMATERIALS, 9, 1778 (2019). (DOI: 10.3390/nano9121778) abstract

Comparative Molecular Immunological Activity of Physiological Metal Oxide Nanoparticle and its Anticancer Peptide and RNA Complexes, RK DeLong and J Comer and EN Mathew and M Jaberi-Douraki, NANOMATERIALS, 9, 1670 (2019). (DOI: 10.3390/nano9121670) abstract

Structural and atomic displacement evaluations of Aluminium nanoparticle in thermal annealing treatment: an insight through molecular dynamic simulations, RC Sun and PG Liu and H Qi and WC Wang and FW Lv and JP Liu, MATERIALS RESEARCH EXPRESS, 6, 1250b9 (2019). (DOI: 10.1088/2053-1591/ab609b) abstract

Vertically twinned aluminum nano-pillars under tensile loading: a molecular dynamics study, MM Rahman and N Sakib and AKM Ashikuzzaman and F Alam, MATERIALS RESEARCH EXPRESS, 6, 1250b4 (2019). (DOI: 10.1088/2053-1591/ab61bb) abstract