期刊
AICHE JOURNAL
卷 59, 期 7, 页码 2621-2629出版社
WILEY-BLACKWELL
DOI: 10.1002/aic.14011
关键词
molecular dynamics simulation; gas hydrate; guest molecule; growth; attraction interaction
资金
- National Natural Science Foundation of China [21276007, U1162205, 20925623]
Systematic molecular dynamics simulations have been performed to illustrate the roles of guest molecules played in the process of hydrate growth at vapor-liquid interfaces. In our simulations, guest molecules are represented by a commonly used single-site Lennard-Jones model, and the roles of guest molecules on hydrate growth have been investigated separately from the effect of water-guest molecule attractive interaction epsilon and that of molecular size sigma, respectively. Our simulation results demonstrate that the water-guest molecule attraction regulates the pathway and rate of nucleus growth, whereas the size of guest molecules determines the dynamically preferable structure. (c) 2013 American Institute of Chemical Engineers AIChE J, 59: 2621-2629, 2013
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据