Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study.

Functionalization of graphene is the best way to create a high degree of dispersion and bonding to polymer matrix in order to obtain high performance composites. The effects of carboxyl (-COOH) functionalized graphene (FG) on the mechanical properties of its epoxy-based nanocomposites have been examined by molecular dynamics (MD) simulations. Simulations cells of nanocomposites with varying wt% of FG (1, 2, and 3 wt%) were constructed using Material Studio 6.0. The MD simulation findings of nanocomposites reveal that they have better mechanical properties such as elastic modulus, bulk modulus, shear modulus, and the Poisson's ratio than pure epoxy. Furthermore, the computational results of nanocomposites have been effectively confirmed with available experimental data. Therefore, the current MD simulation shows a decent computational sign for the existing experimental and simulation outcomes on mechanical properties of FG/epoxy nanocomposites.