Molecular simulation study for CO2 clathrate hydrate

被引：18
|
作者：
Ferdows, M [1 ]
Ota, M [1 ]
机构：
[1] Tokyo Metropolitan Univ, Dept Mech Engn, Hachioji, Tokyo 1920397, Japan
来源：
CHEMICAL ENGINEERING & TECHNOLOGY | 2005年 / 28卷 / 02期
关键词：
D O I：
10.1002/ceat.200407056
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
The present work has concentrated on the structure of CO2 hydrate in the NPT ensemble using SPC (simple point charge) intermolecular potential model of water by the Monte Carlo (MC) molecular simulation. A mixture of water and CO2 placed arbitrarily in a cubic cell has been used as a model system to simulate the CO2 clathrate hydrate at temperatures ranging from 150-280 K and pressure up to 10 MPa. The result shows that the obtained MC simulation agrees well with the results obtained by molecular dynamic (MD) simulation. The present work is also directed to the study of structure with TIP4P potential model of water.
引用
收藏
页码：168 / 173
页数：6
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