Molecular Dynamics Simulation of Glass Transition Behavior of Polymer based Nanocomposites

Abstract

Molecular Dynamics (MD) simulations were carried out to explore the effect of functionalization of graphene on the visco-elastic properties of epoxy based nanocomposites. Pristine graphene, graphene functionalized with amine (−NH₂) group and carboxyl (−COOH) group respectively involved in this research. The simulation result shows that glass transition temperature (T_g ) of the graphene epoxy based nanocomposites are higher than that of pure epoxy. The computational findings of T_g agrees well with the experimental results. Thus, the present MD simulation study can serve as good computational evidence for the existing experimental results on the T_g of graphene epoxy composites.