Characterization of the mechanical properties of polyphenylene polymer using molecular dynamics simulations

R Ansari and S Ajori and S Rouhi, PHYSICA B-CONDENSED MATTER, 481, 80-85 (2016).

DOI: 10.1016/j.physb.2015.10.029

Synthesizing polyphenylene polymer, a two-dimensional hydrocarbon known as porous graphene, has led to the initiation of a new age in nanoscience. In this investigation, molecular dynamics (MD) simulations are carried out to study the mechanical properties of porous graphene such as Young's modulus, Poisson's ratio, bulk modulus and ultimate strength and strain. The fracture initiation and propagation pattern of porous graphene are also considered in this study. The results show that Young's and bulk moduli of porous graphene are lower than those of graphene, graphene and graphyne. Unlikely, it is also observed that its Poisson's ratio is considerably more than that of graphene, graphene and graphyne. Furthermore, it is found out that Young's and bulk moduli as well as fracture strain and ultimate stress are extremely size-dependent and also the porous graphene can be considered as an isotropic material. (C) 2015 Elsevier B.V. All rights reserved.

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