Predicting Thermal Conductivity of Graphene Nanoplatelet/Epoxy Nanocomposite using Non-Equilibrium Molecular Dynamics

Abstract

The thermal properties of Cycloaliphatic Epoxies (CE) and Anhydride Curing Agent (ACA) are predicted using Molecular Dynamics (MD) simulations with the Optimized Potential for Liquid Simulation (OPLS) force field. A modeling procedure has been developed to simulate the unique continuous crosslinking process of this material system, which has not been previously achieved. The predicted glass-transition temperature is in good agreement with experiment. The thermal conductivity is determined by using Non-Equilibrium MD (NEMD) techniques and is also close to the experimental value.