Influence of various functional groups in graphene on the mechanical and interfacial properties of epoxy nanocomposites: A review on molecular modeling and MD simulations

Abstract

Molecular dynamics (MD) simulations permit copying methodical differences of mechanical and interfacial properties outside the scope of experimental approaches. This paper reviews the effect of graphene on the mechanical properties such as Young’s modulus, shear modulus, ultimate tensile strength and Young’s modulus of epoxy nanocomposites via MD simulations. In MD simulation arrangement, the computational techniques are studied for dissimilar qualities of mixing a polymer matrix with graphene as the nanofiller. Subsequently, numerous papers are discussed involving graphene and its polymer nanocomposites. Furthermore, advances in molecular modeling, simulation of graphene and their nanocomposites are deliberated by considering feature charge graphene assemblies, aspect ratio, weight fraction, atomic density, molecular energy and density effect as the primary factors. It was concluded from investigations that their mechanical properties as well as interfacial properties are suitable for scientific applications.