Quantum molecular dynamics simulation of guest molecules in gas hydrate

被引：0

作者：

Matsumoto, D ^{[1
]}

Ida, T ^{[1
]}

Kato, N ^{[1
]}

Mizuno, M ^{[1
]}

Endo, K ^{[1
]}

机构：

[1] Kanazawa Univ, Fac Sci, Dept Chem, Kanazawa, Ishikawa 9201192, Japan

来源：

SLOW DYNAMICS IN COMPLEX SYSTEMS | 2004年 / 708卷

关键词：

D O I：

暂无

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We performed molecular dynamics simulation on methane, ethane and carbon dioxide hydrate. It was found that in the small cage the methane and ethane are moving near the center of the cavity, while carbon dioxide exists apart from the center of the cavity. We also evaluated the stretching vibrational spectra of the methane in both cages. The calculated spectra are in considerably good agreement with experimental results.

引用

页码：797 / 798

页数：2

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