| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2017-10-03 |
| タイトル |
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タイトル |
Dynamic and static behaviors of CH4 and CO2 in small and large cavities of hydrate |
|
言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| ID登録 |
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ID登録 |
10.24517/00010411 |
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ID登録タイプ |
JaLC |
| 著者 |
Ida, Tomonori
Endo, Kazunaka
Matsumoto, Daisuke
Kato, Nobuhiko
Mizuno, Motohiro
Suzuki, You
Tadokoro, Makoto
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| 著者別表示 |
井田, 朋智
遠藤, 一央
水野, 元博
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| 提供者所属 |
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内容記述タイプ |
Other |
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内容記述 |
金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系 |
| 書誌情報 |
Journal of Molecular Structure
巻 1032,
p. 275-280,
発行日 2013-01-30
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| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
0022-2860 |
| NCID |
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収録物識別子タイプ |
NCID |
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収録物識別子 |
AA00702852 |
| 出版者 |
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出版者 |
Elsevier B.V. |
| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
We investigated the static structures and dynamic behaviors for guest molecules (CH4 and CO2) in small and large cavities which are composed of 20 and 24 water molecules, respectively, by B3LYP/6-311++G(d,p) level calculations in GAUSSIAN 09, and using quantum molecular dynamics (QMD) (NVT MD with semiempirical MO PM3 method). For the static calculations, the guest CO2 and CH4 molecules are around at the center of small and large cavities with weak H-bond formations of HOH⋯O 2C and H2O⋯H4C van der Waals interaction systems. Calculated carbon NMR chemical shifts of the CH4 in the gas-state and in the small and large cavities reflected the C-13 experimental tendency, while the calculated carbon NMR chemical shifts of the CO2 in the three states almost correspond to the experimental value in the gas-state. For QMD calculations, we used a cluster model containing 73 water molecules, and examined dynamic behavior of guest molecules in the shell cluster model of 39 water molecules which own small and large cavities. The dynamic behavior of guest molecules are simulated from the trajectory distribution of molecular center of the mass due to the translational motion, and also analyzed using librational motions of guest molecules in the cavities. © 2012 Elsevier B.V. All rights reserved. |
| 著者版フラグ |
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出版タイプ |
AM |
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出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
| 関連URI |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
URI |
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関連識別子 |
http://www.elsevier.com/locate/issn/00222860 |
| 関連URI |
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関連タイプ |
isVersionOf |
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識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1016/j.molstruc.2012.10.015 |
SC-PR-IDA-T-275.pdf (659.5 kB)
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