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

ABSTRACT: 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

SUBMITTER: Wang Y 

PROVIDER: S-EPMC9694644 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature