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Structure of water confined inside carbon nanotubes and water models

机译：限制在碳纳米管内部的水的结构和水模型

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摘要

We study the effect of different water models on molecular dynamics simulations of the water structures inside carbon nanotubes, employing not only the commonly used three- and four-site water models, but also the five-site model. The water structures induced by the spontaneous filling of the uncapped carbon nanotubes with the reservoir water are focused on to demonstrate the effect. It is found that for the carbon nanotubes with diameter about 1 nm, there is significant anomalous behavior of water that differs from model to model. The dependence is discussed in terms of model accuracy.
机译：我们不仅使用常用的三位和四位水模型，而且还使用五位模型，研究了不同水模型对碳纳米管内部水结构的分子动力学模拟的影响。通过将未封端的碳纳米管自发地注入储层水而引起的水结构被重点研究以证明其效果。发现对于直径约1nm的碳纳米管，水的显着异常行为因模型而异。相关性将根据模型准确性进行讨论。

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