Molecular Dynamics Simulation of Glass Transition Behavior of Polymer based Nanocomposites

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.