A Molecular Dynamics Study on the Buckling Analysis of Functionalized Graphene with Nylon 6.6 in Aqueous Environment

Abstract

In this research, the buckling behavior of covalently functionalized graphene with nylon 6,6 in vacuum and aqueous environments is investigated employing the molecular dynamics (MD) simulations. The critical buckling force and strain of functionalized graphene are computed and the effects of weight percentage, different distribution patterns and attachment configurations on these values are investigated. Graphene is demonstrated to have very small critical strain and force. By covalent functionalization, the critical force of functionalized graphene increases which is more considerable in the presence of water molecules. Moreover, it is found out that critical strain is not as sensitive as critical force to the presence of water molecules. Also, by increasing the weight percentage of functional groups, the critical force increases. By contrast, the critical strain reduces by functionalization and the critical strain of functionalized graphene reduces as the weight percentage increases. The results of this study can be used as the benchmark for the graphene-based nanocomposites.

Keywords

• graphene
• functionalization
• nylon 6.6
• buckling
• molecular dynamics simulations