▎ 摘　　要

Based on the results of molecular dynamics (MD) simulations and a mean-field micromechanics model, we report on some positive contributions of the oxygen functional groups in single-layer graphene oxide (GO) to the mechanical and interfacial properties of polyethylene (PE)/graphene nanocomposites. As the epoxide and hydroxyl group degrade the mechanical properties of single-layer graphene, clear degradations in the longitudinal Young's and in-plane shear moduli are observed when the deformation of graphene is involved in the loading of the nanocomposite unit cells. However, a significant improvement in the longitudinal shear modulus of nanocomposites is predicted. By comparing the MD simulation results with double-inclusion (D-I) model predictions, contributions of the interphase zone and the interfacial stiffening effect to the elasticity of nanocomposites are again confirmed. Finally, we demonstrate a novel evolution of the out-of-plane normal stress and longitudinal shear stress in single-layer GO arising from its interaction with the surrounding PE matrix via atomic virial stress.