Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation
In this study, molecular dynamics simulations were performed to investigate the effects of montmorillonite with different surface cations (i.e., Na+, K+, and Ca2+) on CH4 hydrate formation. The results showed that CH4 hydrate cages are mainly formed beyond the montmorillonite surface. The inner-sphe...
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AMER CHEMICAL SOC
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Online Access: | http://ir.gig.ac.cn/handle/344008/59125 https://doi.org/10.1021/acsearthspacechem.9b00323 |
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ftchacadscgigcas:oai:ir.gig.ac.cn:344008/59125 2023-05-15T17:12:03+02:00 Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation Li, Yun Chen, Meng Song, Hongzhe Yuan, Peng Zhang, Baifa Liu, Dong Zhou, Huijun Bu, Hongling 2020-04-16 http://ir.gig.ac.cn/handle/344008/59125 https://doi.org/10.1021/acsearthspacechem.9b00323 英语 eng AMER CHEMICAL SOC ACS EARTH AND SPACE CHEMISTRY http://ir.gig.ac.cn/handle/344008/59125 doi:10.1021/acsearthspacechem.9b00323 Chemistry Geochemistry & Geophysics CH4 hydrate montmorillonite hydration structure molecular dynamics simulation surface cation Multidisciplinary MONTE-CARLO THERMODYNAMIC STABILITY AQUEOUS METHANE NUCLEATION DISSOCIATION GROWTH PHASE WATER IONS MODEL 期刊论文 2020 ftchacadscgigcas https://doi.org/10.1021/acsearthspacechem.9b00323 2022-03-27T20:32:42Z In this study, molecular dynamics simulations were performed to investigate the effects of montmorillonite with different surface cations (i.e., Na+, K+, and Ca2+) on CH4 hydrate formation. The results showed that CH4 hydrate cages are mainly formed beyond the montmorillonite surface. The inner-sphere adsorption of K+ and the outer-sphere adsorption of Na+ and Ca2+ occurred on the montmorillonite surface, leading to differences in order parameters and hydrogen bond number of H2O molecules. The number of structure I cages increased faster than that of structure II cages in different models and were in agreement with the fact that CH4 molecules can only form sI hydrate crystals. The number of 5(12) cages increased in the order: Na-Mt < Ca-Mt < K-Mt. The aqueous environment dominated by K+ on the external surface of montmorillonite facilitate heterogeneous nucleation of CH4 hydrate rather than that by Ca2+ or Na+. The abovementioned findings suggest that the coordination structure of cations on the external surface of montmorillonite plays an important role in CH4 hydrate formation through altering the occupation of CH4 hydrate. Report Methane hydrate Guangzhou Institute of Geochemistry: GIG OpenIR (Chinese Academy of Sciences) ACS Earth and Space Chemistry 4 4 572 582 |
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Open Polar |
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Guangzhou Institute of Geochemistry: GIG OpenIR (Chinese Academy of Sciences) |
op_collection_id |
ftchacadscgigcas |
language |
English |
topic |
Chemistry Geochemistry & Geophysics CH4 hydrate montmorillonite hydration structure molecular dynamics simulation surface cation Multidisciplinary MONTE-CARLO THERMODYNAMIC STABILITY AQUEOUS METHANE NUCLEATION DISSOCIATION GROWTH PHASE WATER IONS MODEL |
spellingShingle |
Chemistry Geochemistry & Geophysics CH4 hydrate montmorillonite hydration structure molecular dynamics simulation surface cation Multidisciplinary MONTE-CARLO THERMODYNAMIC STABILITY AQUEOUS METHANE NUCLEATION DISSOCIATION GROWTH PHASE WATER IONS MODEL Li, Yun Chen, Meng Song, Hongzhe Yuan, Peng Zhang, Baifa Liu, Dong Zhou, Huijun Bu, Hongling Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation |
topic_facet |
Chemistry Geochemistry & Geophysics CH4 hydrate montmorillonite hydration structure molecular dynamics simulation surface cation Multidisciplinary MONTE-CARLO THERMODYNAMIC STABILITY AQUEOUS METHANE NUCLEATION DISSOCIATION GROWTH PHASE WATER IONS MODEL |
description |
In this study, molecular dynamics simulations were performed to investigate the effects of montmorillonite with different surface cations (i.e., Na+, K+, and Ca2+) on CH4 hydrate formation. The results showed that CH4 hydrate cages are mainly formed beyond the montmorillonite surface. The inner-sphere adsorption of K+ and the outer-sphere adsorption of Na+ and Ca2+ occurred on the montmorillonite surface, leading to differences in order parameters and hydrogen bond number of H2O molecules. The number of structure I cages increased faster than that of structure II cages in different models and were in agreement with the fact that CH4 molecules can only form sI hydrate crystals. The number of 5(12) cages increased in the order: Na-Mt < Ca-Mt < K-Mt. The aqueous environment dominated by K+ on the external surface of montmorillonite facilitate heterogeneous nucleation of CH4 hydrate rather than that by Ca2+ or Na+. The abovementioned findings suggest that the coordination structure of cations on the external surface of montmorillonite plays an important role in CH4 hydrate formation through altering the occupation of CH4 hydrate. |
format |
Report |
author |
Li, Yun Chen, Meng Song, Hongzhe Yuan, Peng Zhang, Baifa Liu, Dong Zhou, Huijun Bu, Hongling |
author_facet |
Li, Yun Chen, Meng Song, Hongzhe Yuan, Peng Zhang, Baifa Liu, Dong Zhou, Huijun Bu, Hongling |
author_sort |
Li, Yun |
title |
Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation |
title_short |
Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation |
title_full |
Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation |
title_fullStr |
Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation |
title_full_unstemmed |
Effect of Cations (Na+, K+, and Ca2+) on Methane Hydrate Formation on the External Surface of Montmorillonite: Insights from Molecular Dynamics Simulation |
title_sort |
effect of cations (na+, k+, and ca2+) on methane hydrate formation on the external surface of montmorillonite: insights from molecular dynamics simulation |
publisher |
AMER CHEMICAL SOC |
publishDate |
2020 |
url |
http://ir.gig.ac.cn/handle/344008/59125 https://doi.org/10.1021/acsearthspacechem.9b00323 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
ACS EARTH AND SPACE CHEMISTRY http://ir.gig.ac.cn/handle/344008/59125 doi:10.1021/acsearthspacechem.9b00323 |
op_doi |
https://doi.org/10.1021/acsearthspacechem.9b00323 |
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ACS Earth and Space Chemistry |
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4 |
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4 |
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572 |
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582 |
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1766068808937635840 |