The formation process of core–shell structure from multiple graphdiyne-like chains and carbon nanotube is investigated by a molecular dynamics simulation. Multiple graphdiyne-like chains self-curl into helical structures located inside carbon nanotubes. The entire process involves two steps: sliding and twisting. A detailed analysis is conducted on the formation mechanism. Both the van der Waals potential well and the π–π stacking interaction between carbon nanotube and graphdiyne-like chains play a major role in the self-assemble process. Furthermore, the influence factors such as the number of graphdiyne-like chains, the diameter of carbon nanotube, the length of carbon nanotube, the length of graphdiyne-like chains, and the simulation temperature is also investigated. The research results are an important theoretical basis for manufacturing high-quality carbon nanomaterials and other novel nanostructures.

中文翻译：

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多个类石墨炔链自组装成碳纳米管

通过分子动力学模拟研究了多个类石墨炔链和碳纳米管形成核壳结构的过程。多个类石墨炔链自卷曲成位于碳纳米管内部的螺旋结构。整个过程涉及两个步骤：滑动和扭转。对其形成机制进行了详细分析。范德华势阱以及碳纳米管和类石墨炔链之间的 π-π 堆积相互作用在自组装过程中发挥着重要作用。此外，还考察了类石墨炔链的数量、碳纳米管的直径、碳纳米管的长度、类石墨炔链的长度以及模拟温度等影响因素。研究成果为制造高质量碳纳米材料和其他新型纳米结构提供了重要的理论基础。