This paper investigates the tensile behavior in both armchair and zigzag directions of polymer nanocomposites reinforced with defective single layer graphene containing single or double vacancies by using molecular dynamics simulations. The results show that the overall material properties including Young's modulus, ultimate strength and strain in both directions decrease with an increasing number of missing atoms but are insensitive to defect distribution. Compared with double-vacancy, single-vacancy defects have a more significant influence on the material properties due to more dangling bonds in its structure. In addition, it is found that the defect type, size and location also play an important role in the mechanical properties of the nanocomposite. The mechanism of these defect parameters underlying the tensile behavior of graphene reinforced epoxy nanocomposite is explored at the nanoscale.

中文翻译：

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含缺陷石墨烯增强聚合物纳米复合材料的拉伸行为

本文通过分子动力学模拟研究了用含有单空位或双空位的缺陷单层石墨烯增强的聚合物纳米复合材料在扶手椅和锯齿形方向上的拉伸行为。结果表明，包括杨氏模量、极限强度和双向应变在内的整体材料特性随着缺失原子数量的增加而降低，但对缺陷分布不敏感。与双空位相比，单空位缺陷由于其结构中的悬空键更多，对材料性能的影响更为显着。此外，发现缺陷类型、尺寸和位置对纳米复合材料的力学性能也起着重要作用。