論文

査読有り
2013年

On the thermodynamic stability of hydrogen hydrates in the presence of promoter molecules

AIP Conference Proceedings
  • Takato Nakayama
  • ,
  • Masakazu Matsumoto
  • ,
  • Hideki Tanaka

1568
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
DOI
https://doi.org/10.1063/1.4848090
ID情報
  • DOI : 10.1063/1.4848090
  • ISSN : 1551-7616
  • ISSN : 0094-243X
  • SCOPUS ID : 85026377588

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