▎ 摘　　要

In this study, interfacial adhesion between functionalized polyethylene (PE) surfaces and graphene were examined using molecular simulation. Various functional groups including amino, carboxy, hydroxy, cyano, isocyanato, oxo, and ethylaminowere used to cover the PE surface with surface densities of 0.48, 1.30, and 4.84 groups per nm(2). The interfacial adhesion between the modified PE surfaces and the graphene was quantified via calculation of work of separation (W-sep), the amount of the required work to separate two surfaces without occurring any relaxation and diffusion phenomena. Insertion of the functional groups on the PE surface decreased the amount of W-sep, except for the oxo, amino, and higher densities of the carboxy groups. Increasing the surface group density enhanced the adhesion due to decreasing the surface atomic roughness and increasing the atomic density at the interface. In addition, the effect of surface group rearrangement was investigated via calculation of the work of adhesion (W-adh) while sufficient time had been devoted to relax the interface. The surface reorganization during the relaxation process significantly enhanced adhesion due to eliminating the surface roughness and increasing the surface atomic density.