Atomistic simulations on multilayer graphene reinforced epoxy composites

We use molecular dynamics simulations to characterize multilayer graphene reinforced epoxy composites. We focus on two configurations, one where the graphene layers are parallel to polymer/graphene interface and a perpendicular case, and characterize the in situ curing process of the resin and the thermo-mechanical response of the composites. The yield stress of the composites under uniaxial loading normal to the interface is in all cases larger than that of the bulk polymer even after the constraint of the reinforcement to transverse relaxation is taken into account. While both the parallel and normal configurations have very similar strengths, the parallel case exhibits cohesive yield with strain localization and nano-void formation within the bulk polymer while the case with graphene sheets oriented normal to the interface exhibit interfacial debonding. These two mechanisms lead to different post yield behavior and provide key insight for the development of predictive models of carbon fiber polymer composites. (C) 2012 Elsevier Ltd. All rights reserved.