Influence of water model and nanotube rigidity on the density of water in carbon nanotubes

被引：32

作者：

Alexiadis, Alessio ^{[1
]}

Kassinos, Stavros ^{[1
]}

机构：

[1] Univ Cyprus, CY-1678 Nicosia, Cyprus

来源：

CHEMICAL ENGINEERING SCIENCE | 2008年 / 63卷 / 10期

关键词：

carbon nanotubes; confined water; molecular dynamics;

D O I：

10.1016/j.ces.2008.03.004

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The density of water calculated through molecular dynamic simulations using different water models and rigid/flexible carbon nanotubes is studied. A previous equation, determined in an earlier work in order to correlate density and nanotube diameter, is tested against these new data. It is demonstrated that this equation provides a reasonable approximation for all the configurations investigated. It is also confirmed that the use of flexible nanotube models does not bring any significant improvement and the average carbon dislocation is small compared to the size of the water molecules. Comparison between SPC/E and TIP3P models, furthermore, shows that the first model leads to polygonal water structures, which are not evident in the other case. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：2793 / 2797

页数：5

共 20 条

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