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Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions
Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO(2)) and methane (CH(4)) hydrates at one hundred pressure–temperature data points, respectively. The conditions represent marine sediments and permafrost zones where gas hydrates occur. The shear mod...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5431056/ https://www.ncbi.nlm.nih.gov/pubmed/28465527 http://dx.doi.org/10.1038/s41598-017-01369-0 |
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author | Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi |
author_facet | Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi |
author_sort | Jia, Jihui |
collection | PubMed |
description | Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO(2)) and methane (CH(4)) 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 CO(2) hydrate increase anomalously with increasing temperature, whereas those of the CH(4) hydrate decrease regularly with increase in temperature. We ascribe this anomaly to the kinetic behavior of the linear CO(2) molecule, especially those in the small cages. The cavity space of the cage limits free rotational motion of the CO(2) molecule at low temperature. With increase in temperature, the CO(2) molecule can rotate easily, and enhance the stability and rigidity of the CO(2) hydrate. Our work provides a key database for the elastic properties of gas hydrates, and molecular insights into stability changes of CO(2) hydrate from high temperature of ~5 °C to low decomposition temperature of ~−150 °C. |
format | Online Article Text |
id | pubmed-5431056 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-54310562017-05-16 Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi Sci Rep Article Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO(2)) and methane (CH(4)) 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 CO(2) hydrate increase anomalously with increasing temperature, whereas those of the CH(4) hydrate decrease regularly with increase in temperature. We ascribe this anomaly to the kinetic behavior of the linear CO(2) molecule, especially those in the small cages. The cavity space of the cage limits free rotational motion of the CO(2) molecule at low temperature. With increase in temperature, the CO(2) molecule can rotate easily, and enhance the stability and rigidity of the CO(2) hydrate. Our work provides a key database for the elastic properties of gas hydrates, and molecular insights into stability changes of CO(2) hydrate from high temperature of ~5 °C to low decomposition temperature of ~−150 °C. Nature Publishing Group UK 2017-05-02 /pmc/articles/PMC5431056/ /pubmed/28465527 http://dx.doi.org/10.1038/s41598-017-01369-0 Text en © The Author(s) 2017 Open Access 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/. |
spellingShingle | Article Jia, Jihui Liang, Yunfeng Tsuji, Takeshi Murata, Sumihiko Matsuoka, Toshifumi Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title | 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_short | Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions |
title_sort | elasticity and stability of clathrate hydrate: role of guest molecule motions |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5431056/ https://www.ncbi.nlm.nih.gov/pubmed/28465527 http://dx.doi.org/10.1038/s41598-017-01369-0 |
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