▎ 摘　　要

Atomic decoration of nanofillers, e.g. graphene sheets (GRs), is of extreme importance in their adequate dispersion into the matrices and load transfer issues for nanocomposites because of its effectiveness for improving interfacial properties of the final system. Therefore, based on molecular dynamics simulations, the average pull-out force and interaction energy of carbene-functionalized graphene sheets incorporated into various polymer matrices (cfGRs@polymers) are determined in this paper. The effect of covalent functionalization on the parameters related to the interfacial properties is investigated in terms of weight percentage and distribution patterns of attached carbene to the GR, namely regular and random, which are arranged on one side and both sides of the GR (OS- and TS-GR) to construct four models of cfGRs. In general, the cfGR@polymers show higher average pull-out force and interaction energy compared to the pure GR@polymers. The average pull-out force of randomly and regularly OS-cfGR embedded in the polymer matrices, i.e. Aramid, polyethylene (PE) and polypropylene, decreases as the weight of carbene increases. Also, the similar results are obtained for the TS-cfGRs@Aramid and PE in the regular distribution pattern. However, by increasing the degree of functionalization, the average pull-out force of randomly TS-cfGR@polymers increases.