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Title: Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions
Authors: Jia, Jihui
Liang, Yunfeng
Tsuji, Takeshi
Murata, Sumihiko  kyouindb  KAKEN_id  orcid https://orcid.org/0000-0003-1877-9537 (unconfirmed)
Matsuoka, Toshifumi
Author's alias: 梁, 云峰
辻, 健
村田, 澄彦
松岡, 俊文
Issue Date: 2-May-2017
Publisher: Springer Nature
Journal title: Scientific Reports
Volume: 7
Thesis number: 1290
Abstract: 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.
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/.
URI: http://hdl.handle.net/2433/225110
DOI(Published Version): 10.1038/s41598-017-01369-0
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