Confinement effects on the orientation of graphene in multilayer polymer nanocomposites during lamination: A molecular dynamics simulation

摘要

As a stacking form of ultrathin polymer films, multilayer nanostructures are of great interest in various applications. Coarse-grained molecular dynamics simulations were carried out to understand the confinement effects on the orientation of graphene sheets in multilayer polymer films during lamination. The influences of position, strain rate, expansion type, and arrangement pattern on the orientation of graphene sheets in the near-boundary and internal layers were considered. It was found that the confinement effects induce the graphene sheets to gradually orient parallel to the plane of the layer during lamination. Such effects are more obvious in the near-boundary layer than in the internal layer. With the same strain, a smaller strain rate gives rise to more obvious effects on the in-plane orientation of graphene sheets in both the near-boundary and internal layers. Biaxial expansion also makes the graphene sheets orient more parallel to the plane of the layer. This work is helpful for better understanding the lamination process and the designing of multilayer nanocomposites.