Combined molecular dynamics-finite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites Original Research Article

We developed a multiscale scheme using molecular dynamics (MD) and finite element (FE) methods for evaluating the effective thermal conductivity of graphene epoxy nanocomposites. The proposed hierarchical multiscale approach includes three different scales. First, we used MD simulations for the investigation of thermal conduction in graphene epoxy assembly at atomic scale. Our results suggest that thermal conductivity of single layer graphene decline by around 30% in epoxy matrix for two different hardener chemicals. Using MD, we also calculated thermal boundary conductance (TBC) between crosslinked epoxy and graphene sheet. In the next step, using the results obtained by the MD method, we developed FE based representative volume elements (RVE) of the nanocomposite in order to evaluate the thermal conductivity at the microscale. Finally, nanocomposite effective thermal conductivity was obtained using FE homogenization of an ensemble of microscale RVEs. The validity of the proposed approach was confirmed by comparing predicted results with experimental results in the literature.