A Molecular Dynamics Study of Polymer/graphene Nanocomposites

In this work, we study three hybrid polymer/graphene interfacial systems (polystyrene/graphene, poly(methyl-methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition, we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions. Qualitative and quantitative differences in density profiles, in structure and dynamic properties of the polymer chains in particular at the polymer/graphene interface are establised.