Determination of the Gibbs free energy of gas replacement in SI clathrate hydrates by molecular simulation

被引：111
作者：
Yezdimer, EM
Cummings, PT
Chialvo, AA [1 ]
机构：
[1] Oak Ridge Natl Lab, Div Chem Sci, High Temp Aqueous Chem Grp, Oak Ridge, TN 37831 USA
[2] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA
[3] Univ Tennessee, Dept Chem Engn Chem & Comp Sci, Knoxville, TN 37996 USA
[4] Univ Tennessee, Dept Chem Engn, Knoxville, TN 37996 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 34期
关键词：
D O I：
10.1021/jp020795r
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The thermodynamic feasibility of extracting CH4 gas from its hydrate clathrate by CO2 replacement is analyzed by molecular dynamics simulation. The approach to this investigation is the proof-of-principles and the development of the molecular tools to study the replacement equilibrium process. The effect of the water (model) description on the free energy of the replacement process is discussed and some relevant implications regarding the real process are addressed.
引用
收藏
页码：7982 / 7987
页数：6
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