▎ 摘　　要

The influence of the chemical functionalization of graphene on the interfacial bonding characteristics between graphene and polymers was investigated using molecular mechanics and molecular dynamics simulations. The simulations show the bonding energy and stint stress between graphene and the polymer Increase with the increase of the concentration of functionalized groups Our simulations indicated that some specific chemical modifications of graphene play important roles in determining the strength of in bonding characteristics between graphene and the polymer Therefore. the attachment of some suitable chemical groups with a reasonable concentration to the graphene surface may be an effective way to significantly improve the load transfer between the graphene and polymer when graphene is used to produce nanocomposites.