Abstract Three-dimensional (3D) novel architectures consisting of graphene and carbon nanotubes (CNTs) possess a host of attractive properties with applications for numerous fields. In this study, we adopted molecular dynamics (MD) to investigate the capability of a kind of typical 3D carbon nanomaterial (termed as pillared graphene nanostructures (PGNs)) as reinforcement for polymer nanocomposites. The obtained results show that PGNs can significantly enhance the mechanical property of polyethylene (PE) matrix, yielding an increase about 62% in elastic modulus compared with neat PE. Moreover, the PGNs-reinforced PE nanocomposites exhibit excellent property characteristic in all studied three directions, which is quite different compared to the graphene or carbon nanotubes reinforced polymer nanocomposites (which only show improvement in the in-plane direction). Such substantial improvement originates from two aspects: 1) the synergetic effect between the graphene layers and vertically oriented CNTs that enables 3D enhancement; 2) the interlock effect between PE chains and PGNs which is arising from the unique structure of PGNs (graphene layers supported by vertical CNTs). Our results show that PGNs are really extraordinary fillers in reinforcing mechanical property of polymer-based nanocomposites.

中文翻译：

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柱状石墨烯作为聚合物基纳米复合材料的优异增强剂

摘要 由石墨烯和碳纳米管 (CNT) 组成的三维 (3D) 新型结构具有许多有吸引力的特性，可应用于众多领域。在这项研究中，我们采用分子动力学 (MD) 来研究一种典型的 3D 碳纳米材料（称为柱撑石墨烯纳米结构 (PGN)）作为聚合物纳米复合材料的增强材料的能力。所得结果表明，PGNs 可以显着提高聚乙烯 (PE) 基体的机械性能，与纯 PE 相比，弹性模量增加约 62%。此外，PGNs 增强的 PE 纳米复合材料在所有研究的三个方向上都表现出优异的性能特性，与石墨烯或碳纳米管增强的聚合物纳米复合材料（仅在面内方向上有改进）相比，这是完全不同的。这种实质性的改进源于两个方面：1）石墨烯层和垂直取向的碳纳米管之间的协同效应，可以实现 3D 增强；2) PE 链和 PGN 之间的互锁效应，这是由 PGN 的独特结构（由垂直 CNT 支撑的石墨烯层）引起的。我们的结果表明，PGNs 在增强聚合物基纳米复合材料的机械性能方面是非常出色的填料。2) PE 链和 PGN 之间的互锁效应，这是由 PGN 的独特结构（由垂直 CNT 支撑的石墨烯层）引起的。我们的结果表明，PGNs 在增强聚合物基纳米复合材料的机械性能方面是非常出色的填料。2) PE 链和 PGN 之间的互锁效应，这是由 PGN 的独特结构（由垂直 CNT 支撑的石墨烯层）引起的。我们的结果表明，PGNs 在增强聚合物基纳米复合材料的机械性能方面是非常出色的填料。