The interfacial debonding between the graphene sheet and the polymer matrix plays a vital role in determining the performance of graphene/polymer nanocomposites. This paper investigates the influence of hydrogen functionalization on interfacial sliding of polymer nanocomposites reinforced by graphene containing defects using molecular dynamics simulations. Results show that the surface‐hydrogenated graphene/epoxy system significantly outperformed the edge‐hydrogenated case in terms of the shear strength due to better interfacial bonding between graphene sheet and epoxy matrix. The presence of defects decreases the shear strength in both surface‐ and edge‐hydrogenated graphene/epoxy nanocomposites. It is also found that increasing the functionalization degree and temperature improves the interfacial shear properties for all tested nanocomposites. The mechanisms of functionalization underlying the interfacial sliding of graphene/epoxy nanocomposites are explored at the nanoscale, indicating that functionalization is an effective way to achieve improved interfacial properties for graphene reinforced nanocomposites.

中文翻译：

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氢官能化对缺陷石墨烯/聚合物纳米复合材料界面行为的影响

石墨烯片和聚合物基体之间的界面剥离在决定石墨烯/聚合物纳米复合材料的性能方面起着至关重要的作用。本文利用分子动力学模拟研究了氢官能化对含缺陷石墨烯增强的聚合物纳米复合材料界面滑动的影响。结果表明，由于石墨烯片材与环氧树脂基体之间的界面键合更好，在剪切强度方面，表面氢化的石墨烯/环氧树脂体系明显优于边缘氢化的情况。缺陷的存在降低了表面氢化和边缘氢化石墨烯/环氧纳米复合材料的剪切强度。还发现增加官能化程度和温度改善了所有测试的纳米复合材料的界面剪切性能。