Abstract This study computationally investigates the effects of carbon-based nano additives on the tensile mechanical characteristics of nanoporous polyethylene through classical molecular dynamics simulations. For this purpose, graphene flakes, fullerenes and carbon nanotubes are employed as filler units within the nanoporous polymer structure which is built numerically by applying Voronoi based modelling approach. All the nano fillers, among which the graphene flakes provide the best performance, are shown to enhance the mechanical properties including Young’s modulus, ultimate tensile and yield strengths. A remarkable improvement on the toughness of the specimens is achieved by graphene flakes owing to the higher load-transferring interface between the graphene and the polymer matrix. Furthermore, it is demonstrated that the carbonaceous nano fillers significantly increase the structural integrity of the nanoporous polyethylene. By this way, the possibility of obtaining thermodynamically stable nanoporous structures composed of ultrathin ligaments is presented, which heralds the nano-cellular structures with the ultra-high specific surface area to be utilized with superior performance in several applications including thermal insulation and filtering.

中文翻译：

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碳基纳米结构增强纳米多孔聚乙烯的拉伸行为

摘要 本研究通过经典分子动力学模拟计算研究了碳基纳米添加剂对纳米多孔聚乙烯拉伸力学特性的影响。为此，石墨烯薄片、富勒烯和碳纳米管被用作纳米多孔聚合物结构中的填料单元，该结构通过应用基于 Voronoi 的建模方法进行数值构建。所有的纳米填料，其中石墨烯薄片提供了最好的性能，都被证明可以提高机械性能，包括杨氏模量、极限拉伸和屈服强度。由于石墨烯和聚合物基体之间更高的负载转移界面，石墨烯薄片显着提高了样品的韧性。此外，结果表明，碳质纳米填料显着增加了纳米多孔聚乙烯的结构完整性。通过这种方式，提出了获得由超薄韧带组成的热力学稳定的纳米多孔结构的可能性，这预示着具有超高比表面积的纳米蜂窝结构将在包括隔热和过滤在内的多种应用中具有卓越的性能。