Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions

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 shea...

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Autores principales:	Jihui Jia, Yunfeng Liang, Takeshi Tsuji, Sumihiko Murata, Toshifumi Matsuoka
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/230d84467039487abf865a43ee767a0d
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spelling	oai:doaj.org-article:230d84467039487abf865a43ee767a0d2021-12-02T12:30:11ZElasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions10.1038/s41598-017-01369-02045-2322https://doaj.org/article/230d84467039487abf865a43ee767a0d2017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01369-0https://doaj.org/toc/2045-2322Abstract 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.Jihui JiaYunfeng LiangTakeshi TsujiSumihiko MurataToshifumi MatsuokaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Jihui Jia Yunfeng Liang Takeshi Tsuji Sumihiko Murata Toshifumi Matsuoka Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions
description	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.
format	article
author	Jihui Jia Yunfeng Liang Takeshi Tsuji Sumihiko Murata Toshifumi Matsuoka
author_facet	Jihui Jia Yunfeng Liang Takeshi Tsuji Sumihiko Murata Toshifumi Matsuoka
author_sort	Jihui Jia
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	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/230d84467039487abf865a43ee767a0d
work_keys_str_mv	AT jihuijia elasticityandstabilityofclathratehydrateroleofguestmoleculemotions AT yunfengliang elasticityandstabilityofclathratehydrateroleofguestmoleculemotions AT takeshitsuji elasticityandstabilityofclathratehydrateroleofguestmoleculemotions AT sumihikomurata elasticityandstabilityofclathratehydrateroleofguestmoleculemotions AT toshifumimatsuoka elasticityandstabilityofclathratehydrateroleofguestmoleculemotions
_version_	1718394385091002368

Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions

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