Molecular dynamics simulation of contact angles of water droplets in carbon nanotubes

被引：216
|
作者：
Werder, T
Walther, JH
Jaffe, RL
Halicioglu, T
Noca, F
Koumoutsakos, P
机构：
[1] Swiss Fed Inst Technol, Inst Computat Sci, CH-8092 Zurich, Switzerland
[2] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
[3] Eloret Corp, Sunnyvale, CA 94086 USA
[4] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA
来源：
NANO LETTERS | 2001年 / 1卷 / 12期
关键词：
D O I：
10.1021/nl015640u
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 37.5 Angstrom and for droplets containing up to 4632 water molecules. Our results indicate nonwetting behavior of the pristine CNT at room temperatures.
引用
收藏
页码：697 / 702
页数：6
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