Molecular dynamics study of CH4-CO2 mixed hydrate dissociation
Molecular dynamics simulations are performed to study the dissociation process of CH4-CO2 mixed hydrate with different gas composition at P = 5 MPa and T = 275 K, 280 K, and 285 K. Our simulation results show that the concentration of CO2 in 51262 cages greatly influences the structural stability of...
Published in: | Asia-Pacific Journal of Chemical Engineering |
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ftchacadsciegiec:oai:ir.giec.ac.cn:344007/10949 2023-05-15T17:12:03+02:00 Molecular dynamics study of CH4-CO2 mixed hydrate dissociation Yi, Lizhi Liang, Deqing Liang, Shuai Zhou, Xuebing 2015-11-01 http://ir.giec.ac.cn/handle/344007/10949 https://doi.org/10.1002/apj.1919 英语 eng ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING http://ir.giec.ac.cn/handle/344007/10949 doi:10.1002/apj.1919 Ch4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate Science & Technology Technology Engineering METHANE HYDRATE CARBON-DIOXIDE POTENTIAL FUNCTIONS CH4 HYDRATE CO2 HYDRATE SIMULATIONS WATER REPLACEMENT SYSTEM GROWTH Chemical Article 期刊论文 2015 ftchacadsciegiec https://doi.org/10.1002/apj.1919 2022-09-23T14:12:36Z Molecular dynamics simulations are performed to study the dissociation process of CH4-CO2 mixed hydrate with different gas composition at P = 5 MPa and T = 275 K, 280 K, and 285 K. Our simulation results show that the concentration of CO2 in 51262 cages greatly influences the structural stability of CH4-CO2 mixed hydrate, and the CH4-CO2 mixed hydrate with theta co2 = 75% is more stable compared to theta co2 = 50%, 25% L, 25% S counterparts. The dissociation rate of CH4-CO2 mixed hydrate strongly depends on the temperature used, with higher dissociation rates at higher temperatures. Moreover, we find that the dissociation of CH4-CO2 mixed hydrate is not strictly layer by layer. The released CH4 and CO2 molecules can reoccupy the incomplete cages near the interface, emphasizing the stochastic nature of the dissociation processes. Structural defects consisted of CH4 and CO2 molecules co-occupied in a cage are also observed. (C) 2015 Curtin University of Technology and John Wiley & Sons, Ltd. Article in Journal/Newspaper Methane hydrate Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences: GIEC OpenIR Asia-Pacific Journal of Chemical Engineering 10 6 823 832 |
institution |
Open Polar |
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Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences: GIEC OpenIR |
op_collection_id |
ftchacadsciegiec |
language |
English |
topic |
Ch4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate Science & Technology Technology Engineering METHANE HYDRATE CARBON-DIOXIDE POTENTIAL FUNCTIONS CH4 HYDRATE CO2 HYDRATE SIMULATIONS WATER REPLACEMENT SYSTEM GROWTH Chemical |
spellingShingle |
Ch4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate Science & Technology Technology Engineering METHANE HYDRATE CARBON-DIOXIDE POTENTIAL FUNCTIONS CH4 HYDRATE CO2 HYDRATE SIMULATIONS WATER REPLACEMENT SYSTEM GROWTH Chemical Yi, Lizhi Liang, Deqing Liang, Shuai Zhou, Xuebing Molecular dynamics study of CH4-CO2 mixed hydrate dissociation |
topic_facet |
Ch4-co2 Mixed Hydrate Dissociation Molecular Dynamics Simulations Clathrate Science & Technology Technology Engineering METHANE HYDRATE CARBON-DIOXIDE POTENTIAL FUNCTIONS CH4 HYDRATE CO2 HYDRATE SIMULATIONS WATER REPLACEMENT SYSTEM GROWTH Chemical |
description |
Molecular dynamics simulations are performed to study the dissociation process of CH4-CO2 mixed hydrate with different gas composition at P = 5 MPa and T = 275 K, 280 K, and 285 K. Our simulation results show that the concentration of CO2 in 51262 cages greatly influences the structural stability of CH4-CO2 mixed hydrate, and the CH4-CO2 mixed hydrate with theta co2 = 75% is more stable compared to theta co2 = 50%, 25% L, 25% S counterparts. The dissociation rate of CH4-CO2 mixed hydrate strongly depends on the temperature used, with higher dissociation rates at higher temperatures. Moreover, we find that the dissociation of CH4-CO2 mixed hydrate is not strictly layer by layer. The released CH4 and CO2 molecules can reoccupy the incomplete cages near the interface, emphasizing the stochastic nature of the dissociation processes. Structural defects consisted of CH4 and CO2 molecules co-occupied in a cage are also observed. (C) 2015 Curtin University of Technology and John Wiley & Sons, Ltd. |
format |
Article in Journal/Newspaper |
author |
Yi, Lizhi Liang, Deqing Liang, Shuai Zhou, Xuebing |
author_facet |
Yi, Lizhi Liang, Deqing Liang, Shuai Zhou, Xuebing |
author_sort |
Yi, Lizhi |
title |
Molecular dynamics study of CH4-CO2 mixed hydrate dissociation |
title_short |
Molecular dynamics study of CH4-CO2 mixed hydrate dissociation |
title_full |
Molecular dynamics study of CH4-CO2 mixed hydrate dissociation |
title_fullStr |
Molecular dynamics study of CH4-CO2 mixed hydrate dissociation |
title_full_unstemmed |
Molecular dynamics study of CH4-CO2 mixed hydrate dissociation |
title_sort |
molecular dynamics study of ch4-co2 mixed hydrate dissociation |
publishDate |
2015 |
url |
http://ir.giec.ac.cn/handle/344007/10949 https://doi.org/10.1002/apj.1919 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING http://ir.giec.ac.cn/handle/344007/10949 doi:10.1002/apj.1919 |
op_doi |
https://doi.org/10.1002/apj.1919 |
container_title |
Asia-Pacific Journal of Chemical Engineering |
container_volume |
10 |
container_issue |
6 |
container_start_page |
823 |
op_container_end_page |
832 |
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1766068798255792128 |