2013年
On the thermodynamic stability of hydrogen hydrates in the presence of promoter molecules
AIP Conference Proceedings
- ,
- ,
- 巻
- 1568
- 号
- 開始ページ
- 46
- 終了ページ
- 52
- 記述言語
- 英語
- 掲載種別
- 研究論文(国際会議プロシーディングス)
- DOI
- 10.1063/1.4848090
- 出版者・発行元
- American Institute of Physics Inc.
Cage occupancies of hydrogen molecules in a clathrate hydrate have been examined by means of semi-grand canonical Monte Carlo simulations where hydrogen molecules enter into or leave from it in the presence of promoter species. This kind of simulation allows to evaluate the thermodynamic stability via the chemical potential of water at a given temperature and pressure. In order to make a better estimation of the chemical potential, we adopt a different standard state from the corresponding empty one. It is revealed that the present method is indeed effective to minimize errors associated with the numerical simulations.
- リンク情報
- ID情報
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- DOI : 10.1063/1.4848090
- ISSN : 1551-7616
- ISSN : 0094-243X
- SCOPUS ID : 85026377588