Nylon12, a kind of polyamide with long carbon chain, who has low density, low melting point, good thermal stability, and high decomposition temperature, is widely used in various fields, such as automobile system pipeline, chemical petroleum pipeline, and hydraulic transmission system. In the present work, the nylon12 self-coiling into the single-walled carbon nanotubes was studied by the molecular dynamics simulations. The results display that the nylon12 can coil into the inside of carbon nanotubes spontaneously and form a helical structure finally. Furthermore, the morphology of nylon12 self-coiling into the inside of single-walled carbon nanotubes was investigated by mean square displacement, the radius of gyration, radial distribution function, and so on. Moreover, the influence factors such as the number of polymer chain, the layer-number of nanotube were also discussed in detail. These results will help to better understand the interaction between nylon and CNT and also guide the fabrication of high performance polymer/CNT nanocomposites.

Nylon12是一种碳链长的聚酰胺，密度低，熔点低，热稳定性好，分解温度高，是一种广泛用于汽车系统管道，化学石油管道和液压传动系统等领域的材料。 。在目前的工作中，通过分子动力学模拟研究了尼龙12自卷曲到单壁碳纳米管中。结果表明，尼龙12可以自发卷入碳纳米管内部，最终形成螺旋结构。此外，通过均方位移，回转半径，径向分布函数等研究了尼龙12自卷曲到单壁碳纳米管内部的形态。而且，影响因素如聚合物链数，还详细讨论了纳米管的层数。这些结果将有助于更好地理解尼龙与CNT之间的相互作用，并指导高性能聚合物/ CNT纳米复合材料的制备。