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ID 34127
フルテキストURL
著者
Katsumasa, Keisuke Department of Chemistry, Faculty of Science, Okayama University
Koga, Kenichiro Department of Chemistry, Faculty of Science, Okayama University
Tanaka, Hideki Department of Chemistry, Faculty of Science, Okayama University
抄録
The cage occupancy of hydrogen clathrate hydrate has been examined by grand canonical Monte Carlo (GCMC) simulations for wide ranges of temperature and pressure. The simulations are carried out with a fixed number of water molecules and a fixed chemical potential of the guest species so that hydrogen molecules can be created or annihilated in the clathrate. Two types of the GCMC simulations are performed; in one the volume of the clathrate is fixed and in the other it is allowed to adjust itself under a preset pressure so as to take account of compression by a hydrostatic pressure and expansion due to multiple cage occupancy. It is found that the smaller cage in structure II is practically incapable of accommodating more than a single guest molecule even at pressures as high as 500 MPa, which agrees with the recent experimental investigations. The larger cage is found to encapsulate at most 4 hydrogen molecules, but its occupancy is dependent significantly on the pressure of hydrogen.
キーワード
OCCUPANCY
CLUSTERS
STORAGE
CAGES
WATER
備考
Digital Object Identifer:10.1063/1.2751168
Published with permission from the copyright holder. This is the institute's copy, as published in Journal of Chemical Physics, Jul 2007, Volume 127, Issue 4.
Publisher URL:http://dx.doi.org/10.1063/1.2751168
Direct access to Thomson Web of Science record
Copyright © 2007 American Institute of Physics
発行日
2007-07-28
出版物タイトル
Journal of Chemical Physics
127巻
4号
出版者
American Institute of Physics
ISSN
0021-9606
NCID
AA00694991
資料タイプ
学術雑誌論文
言語
English
著作権者
American Institute of Physics
論文のバージョン
publisher
査読
有り
DOI
PubMed ID
Web of Sience KeyUT
Submission Path
physics_general/28