Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions
Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO2) and methane (CH4) hydrates at one hundred pressure–temperature data points, respectively. The conditions represent marine sediments and permafrost zones where gas hydrates occur. The shear modulus...
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ftkyotouniv:oai:repository.kulib.kyoto-u.ac.jp:2433/225110 2023-05-15T17:57:40+02:00 Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi 梁, 云峰 辻, 健 村田, 澄彦 松岡, 俊文 30273478 2017-05-02 application/pdf http://hdl.handle.net/2433/225110 eng eng Springer Nature 10.1038/s41598-017-01369-0 2045-2322 http://hdl.handle.net/2433/225110 Scientific Reports 7 1290 28465527 © The Author(s) 2017. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. CC-BY journal article 2017 ftkyotouniv 2022-02-18T00:17:39Z Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO2) and methane (CH4) hydrates at one hundred pressure–temperature data points, respectively. The conditions represent marine sediments and permafrost zones where gas hydrates occur. The shear modulus and Young’s modulus of the CO2 hydrate increase anomalously with increasing temperature, whereas those of the CH4 hydrate decrease regularly with increase in temperature. We ascribe this anomaly to the kinetic behavior of the linear CO2 molecule, especially those in the small cages. The cavity space of the cage limits free rotational motion of the CO2 molecule at low temperature. With increase in temperature, the CO2 molecule can rotate easily, and enhance the stability and rigidity of the CO2 hydrate. Our work provides a key database for the elastic properties of gas hydrates, and molecular insights into stability changes of CO2 hydrate from high temperature of ~5 °C to low decomposition temperature of ~−150 °C. Article in Journal/Newspaper permafrost Kyoto University Research Information Repository (KURENAI) |
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Open Polar |
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Kyoto University Research Information Repository (KURENAI) |
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ftkyotouniv |
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English |
description |
Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO2) and methane (CH4) hydrates at one hundred pressure–temperature data points, respectively. The conditions represent marine sediments and permafrost zones where gas hydrates occur. The shear modulus and Young’s modulus of the CO2 hydrate increase anomalously with increasing temperature, whereas those of the CH4 hydrate decrease regularly with increase in temperature. We ascribe this anomaly to the kinetic behavior of the linear CO2 molecule, especially those in the small cages. The cavity space of the cage limits free rotational motion of the CO2 molecule at low temperature. With increase in temperature, the CO2 molecule can rotate easily, and enhance the stability and rigidity of the CO2 hydrate. Our work provides a key database for the elastic properties of gas hydrates, and molecular insights into stability changes of CO2 hydrate from high temperature of ~5 °C to low decomposition temperature of ~−150 °C. |
author2 |
梁, 云峰 辻, 健 村田, 澄彦 松岡, 俊文 30273478 |
format |
Article in Journal/Newspaper |
author |
Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi |
spellingShingle |
Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
author_facet |
Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi |
author_sort |
Jia, Jihui |
title |
Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title_short |
Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title_full |
Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title_fullStr |
Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title_full_unstemmed |
Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title_sort |
elasticity and stability of clathrate hydrate: role of guest molecule motions |
publisher |
Springer Nature |
publishDate |
2017 |
url |
http://hdl.handle.net/2433/225110 |
genre |
permafrost |
genre_facet |
permafrost |
op_relation |
10.1038/s41598-017-01369-0 2045-2322 http://hdl.handle.net/2433/225110 Scientific Reports 7 1290 28465527 |
op_rights |
© The Author(s) 2017. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
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CC-BY |
_version_ |
1766166155810045952 |