Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes

被引：52

作者：

Alexiadis, Alessio ^{[1
]}

Kassinos, Stavros ^{[1
]}

机构：

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

来源：

MOLECULAR SIMULATION | 2008年 / 34卷 / 07期

关键词：

carbon nanotubes; confined water; molecular dynamics; water properties;

D O I：

10.1080/08927020802073057

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our results produce, for the first time, the complete trend of these properties from narrow nanotubes, where water shows particularly anomalous behaviour, to large ones where its characteristics are similar to those of bulk.

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收藏

页码：671 / 678

页数：8

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