Molecular Dynamics Simulation of the Interfacial Shear Properties between Thermoplastic Polyurethane and Functionalized Graphene Sheet

In this study, the effect of the type and content of functional groups on the interfacial shear properties of a functionalized graphene sheet (FGS)/thermoplastic polyurethane (TPU) nanocomposite are investigated by molecular dynamics (MD) simulations. The maximum pull-out force and separation energy were used to characterize the interfacial strength of the FGS/TPU nanocomposite in sliding mode. To find out how the type and content of functional groups affect the interfacial shear properties of the TPU/FGS system from an atomic view, the details of interactions between FGS and TPU were characterized. Based on the results, stronger interfacial shear properties of the TPU/FGS system can be achieved by adding the carboxyl group or hydroxyl group on the surface of graphene than that between TPU and FGS modified by the amine group or epoxy group, because of the strong interaction of electrostatic forces and H-bonds. In addition, interfacial shear properties can also be enhanced by increasing the content of functional groups modified on the surface of graphene.