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.

纳米填料（例如石墨烯片（GRs））的原子装饰在将其充分分散到基体中以及纳米复合材料的载荷传递问题方面具有极其重要的意义，因为它可以有效改善最终系统的界面性能。因此，基于分子动力学模拟，本文确定了掺入各种聚合物基体（cfGRs @聚合物）中的卡宾官能化石墨烯片材的平均拉拔力和相互作用能。根据共价官能化对与界面性质相关的参数的影响，按照附着在GR上的碳烯的重量百分比和分布方式（即规则和随机）来研究，它们分别位于GR的一侧和两侧（OS-和TS-GR）来构建cfGR的四个模型。一般来说，与纯GR @聚合物相比，cfGR @聚合物显示出更高的平均拉拔力和相互作用能。随卡宾重量的增加，随机且规则地嵌入聚合物基体（即芳族聚酰胺，聚乙烯（PE）和聚丙烯）中的OS-cfGR的平均拉拔力会降低。同样，对于TS-cfGRs @ Aramid和PE，在规则分布模式下也获得了相似的结果。但是，通过增加官能化程度，无规TS-cfGR @聚合物的平均拉拔力会增加。在常规分布模式下，对于TS-cfGRs @ Aramid和PE可获得类似的结果。但是，通过增加官能化程度，无规TS-cfGR @聚合物的平均拉拔力会增加。在常规分布模式下，对于TS-cfGRs @ Aramid和PE可获得类似的结果。但是，通过增加官能化程度，无规TS-cfGR @聚合物的平均拉拔力会增加。