化工进展Issue(5)：1384-1388,5.DOI:10.16085/j.issn.1000-6613.2015.05.033
受限在单壁碳纳米管中水分子的扩散
Molecular simulation study on the diffusion of water molecules confined in single-walled carbon nanotubes
摘要
Abstract
One promising area of nanotube study is the modeling to simulate real ion channels in biological systems,which may greatly reduce the modeling complexity of ion channels. However, this can only be possible with a comprehensive understanding on the interactions of ion channels (nanotubes) with water molecules. Molecular dynamic simulations have been performed to study the structures and diffusion behavior of water molecules confined in single-walled carbon nanotubes of (6,6),(7,7),and (8,8) types. The results show that water molecules form a single chain in (6, 6),twined double chains in (7,7),and quadrangular stacks in (8,8). The comparison between two diffusion coefficients of water in nanotubes and in bulk has also been made,which shows that diffusivity of water in carbon nanotubes is two orders of magnitude higher than that in bulk.关键词
单壁碳纳米管/分子模拟/扩散/动力学/体相水/弛豫时间Key words
single-walled carbon nanotubes/molecular simulation/diffusion/kinetics/bulk water/relaxation time分类
化学化工引用本文复制引用
李海龙,杨海凤,肖亚梅,张弛,杨晓峰..受限在单壁碳纳米管中水分子的扩散[J].化工进展,2015,(5):1384-1388,5.基金项目
山西省自然科学基金项目（2009011001-2）。 （）
