In this study, the self-crimping process of multichain polystyrene into a carbon nanotube was investigated by molecular dynamics simulation. The simulation shows that multichain polystyrene arranged in parallel can self-crimp into a carbon nanotube and form a helix configuration. The formation mechanism illustrates that both the van der Waals potential well and the π–π stacking interaction between polystyrene and the carbon nanotube play a major role in the self-assembly process. Furthermore, some factors such as the chain number of polystyrene, the length of the polymer, the diameter of the carbon nanotube and the simulation temperature are also investigated. Moreover, different replaced polymers are shown, too. This theoretical research can provide valuable support for the design and manufacturing of hybrid structures in the fields of advanced composite materials and functional devices.

中文翻译：

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多链聚合物自卷曲成碳纳米管

在这项研究中，通过分子动力学模拟研究了多链聚苯乙烯自卷曲成碳纳米管的过程。模拟显示平行排列的多链聚苯乙烯可以自卷曲成碳纳米管并形成螺旋构型。形成机制表明，范德华势阱和聚苯乙烯与碳纳米管之间的 π-π 堆积相互作用在自组装过程中起着重要作用。此外，还研究了聚苯乙烯的链数、聚合物的长度、碳纳米管的直径和模拟温度等因素。此外，还显示了不同的替代聚合物。