Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes
Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes
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DOI：
10.1080/08927020802073057
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发表时间：
2008-01-01
影响因子：
2.1
通讯作者：
Kassinos, Stavros
中科院分区：
文献类型：
--
作者：
Alexiadis, Alessio;Kassinos, Stavros
本文研究了碳纳米管中水的密度、氢键和自扩散系数。分子动力学是用来模拟各种各样的纳米管与各种水模型。我们的研究结果产生，第一次，这些属性的完整趋势，从狭窄的纳米管，水表现出特别异常的行为，大的，其特性是类似的散装。
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.