Abstract One of the most important factors restricting the application of carbon nanotubes (CNTs) is how to uniformly disperse CNTs in liquid phase. In this paper, the mechanism of non-covalent modification of carbon nanotubes has been studied by using the method of all-atom molecular dynamics simulation, and the corresponding experiments have been carried out to verify the obtained mechanism. The results show that non-covalent modification is an effective way to disperse carbon nanotubes. The morphology of surfactants on the surface of carbon nanotubes is an important factor for stable dispersion. This research will provide a more detailed explanation for the interaction of all atoms in dispersing process and guide the dispersing experiment in order to promote the industrial application of CNTs.

中文翻译：

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通用制备碳纳米管在水溶液中均匀分散体的机理和工艺研究

摘要 限制碳纳米管（CNTs）应用的最重要因素之一是如何在液相中均匀分散碳纳米管。本文采用全原子分子动力学模拟的方法研究了碳纳米管非共价改性的机理，并进行了相应的实验来验证所得到的机理。结果表明，非共价改性是分散碳纳米管的有效途径。碳纳米管表面表面活性剂的形态是稳定分散的重要因素。该研究将为分散过程中所有原子的相互作用提供更详细的解释，并指导分散实验，以促进碳纳米管的工业应用。