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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Molecular dynamics of ice-nanotube formation inside carbon nanotubes
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Molecular dynamics of ice-nanotube formation inside carbon nanotubes

机译：碳纳米管内部冰纳米管形成的分子动力学

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摘要

The phase transition of a water cluster confined in a flexible single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure factor and potential energies. The transition temperature and its diameter dependence obtained by the simulations agree well with those of previously reported experiments. The transition temperature of the ice-nanotube was shown to take a maximum value of around room temperature with the number of the ring members n = 5. Potential energy contribution to the phase change is generally dominated by that of the intrinsic water-water interaction, while that of water-carbon interaction plays a significant role in determining the dependence of transition temperature on the nanotube diameter.
机译：利用经典的分子动力学（MD）方法研究了水团簇在柔性单壁碳纳米管中的相变。通过结构因子和势能监测冰纳米管的形成。通过模拟获得的转变温度及其直径依赖性与先前报道的实验非常吻合。结果表明，冰纳米管的转变温度取最大值，约为室温，环成员数为n =5。对相变的势能贡献通常由固有的水-水相互作用主导，而水-碳相互作用在决定转变温度对纳米管直径的依赖性方面起着重要作用。

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