The semicrystalline nature of polymer chains induced by the intrusion of carbon nanotubes (CNTs) is a decisive factor in understanding the properties of interfacial regions. Herein, the structural and mechanical behavior of polyethylene (PE) formed around CNT surfaces were determined using a combination of classical molecular dynamics simulations and subcontinuum-scale analysis. The results suggest that inserting CNTs into the polymer domain forces the PE chains to align along the longitudinal axis of the CNTs. The interface functions as a nucleating agent, and the area occupied by the crystalline phase propagates radially as PE chains are stacked over long distances. The crystalline PE, grown with CNT as the central axis, exhibits extreme mechanical anisotropy, particularly for normal and shear deformations in the transverse direction. Therefore, this study provides an important theoretical guideline for understanding polymeric semi-crystals around CNTs.

中文翻译：

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碳纳米管结构投影形成的结晶聚乙烯界面的分子尺度力学

由碳纳米管（CNT）侵入引起的聚合物链的半结晶性质是理解界面区域性质的决定性因素。在此，结合经典分子动力学模拟和亚连续尺度分析，确定了碳纳米管表面周围形成的聚乙烯（PE）的结构和机械行为。结果表明，将 CNT 插入聚合物域会迫使 PE 链沿 CNT 的纵轴排列。该界面起到成核剂的作用，并且当PE链长距离堆叠时，结晶相占据的区域呈放射状传播。以 CNT 为中心轴生长的结晶 PE 表现出极端的机械各向异性，特别是横向的法向变形和剪切变形。因此，这项研究为理解碳纳米管周围的聚合物半晶体提供了重要的理论指导。