Molecular modeling of the dissociation of methane hydrate in contact with a silica surface
We use constant energy, constant volume (NVE) molecular dynamics simulations to study the dissociation of the fully occupied structure I methane hydrate in a confined geometry between two hydroxylated silica surfaces between 36 and 41 Å apart, at initial temperatures of 283, 293, and 303 K. Simulati...
Published in: | The Journal of Physical Chemistry B |
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2012
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Online Access: | https://doi.org/10.1021/jp2086544 https://nrc-publications.canada.ca/eng/view/object/?id=d9b4b06a-037d-4284-b64b-96e065f70164 https://nrc-publications.canada.ca/fra/voir/objet/?id=d9b4b06a-037d-4284-b64b-96e065f70164 |
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ftnrccanada:oai:cisti-icist.nrc-cnrc.ca:cistinparc:21268881 2023-05-15T17:11:39+02:00 Molecular modeling of the dissociation of methane hydrate in contact with a silica surface Bagherzadeh, S. Alireza Englezos, Peter Alavi, Saman Ripmeester, John A. 2012-03-15 text https://doi.org/10.1021/jp2086544 https://nrc-publications.canada.ca/eng/view/object/?id=d9b4b06a-037d-4284-b64b-96e065f70164 https://nrc-publications.canada.ca/fra/voir/objet/?id=d9b4b06a-037d-4284-b64b-96e065f70164 eng eng issn:1520-6106 issn:1520-5207 The Journal of Physical Chemistry B, Volume: 116, Issue: 10, Publication date: 2012-03-15, Pages: 3188–3197 doi:10.1021/jp2086544 article 2012 ftnrccanada https://doi.org/10.1021/jp2086544 2021-09-01T06:26:33Z We use constant energy, constant volume (NVE) molecular dynamics simulations to study the dissociation of the fully occupied structure I methane hydrate in a confined geometry between two hydroxylated silica surfaces between 36 and 41 Å apart, at initial temperatures of 283, 293, and 303 K. Simulations of the two-phase hydrate/water system are performed in the presence of silica, with and without a 3 Å thick buffering water layer between the hydrate phase and silica surfaces. Faster decomposition is observed in the presence of silica, where the hydrate phase is prone to decomposition from four surfaces, as compared to only two sides in the case of the hydrate/water simulations. The existence of the water layer between the hydrate phase and the silica surface stabilizes the hydrate phase relative to the case where the hydrate is in direct contact with silica. Hydrates bound between the silica surfaces dissociate layer-by-layer in a shrinking core manner with a curved decomposition front which extends over a 5–8 Å thickness. Labeling water molecules shows that there is exchange of water molecules between the surrounding liquid and intact cages in the methane hydrate phase. In all cases, decomposition of the methane hydrate phase led to the formation of methane nanobubbles in the liquid water phase. Peer reviewed: Yes NRC publication: Yes Article in Journal/Newspaper Methane hydrate National Research Council Canada: NRC Publications Archive The Journal of Physical Chemistry B 116 10 3188 3197 |
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Open Polar |
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National Research Council Canada: NRC Publications Archive |
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ftnrccanada |
language |
English |
description |
We use constant energy, constant volume (NVE) molecular dynamics simulations to study the dissociation of the fully occupied structure I methane hydrate in a confined geometry between two hydroxylated silica surfaces between 36 and 41 Å apart, at initial temperatures of 283, 293, and 303 K. Simulations of the two-phase hydrate/water system are performed in the presence of silica, with and without a 3 Å thick buffering water layer between the hydrate phase and silica surfaces. Faster decomposition is observed in the presence of silica, where the hydrate phase is prone to decomposition from four surfaces, as compared to only two sides in the case of the hydrate/water simulations. The existence of the water layer between the hydrate phase and the silica surface stabilizes the hydrate phase relative to the case where the hydrate is in direct contact with silica. Hydrates bound between the silica surfaces dissociate layer-by-layer in a shrinking core manner with a curved decomposition front which extends over a 5–8 Å thickness. Labeling water molecules shows that there is exchange of water molecules between the surrounding liquid and intact cages in the methane hydrate phase. In all cases, decomposition of the methane hydrate phase led to the formation of methane nanobubbles in the liquid water phase. Peer reviewed: Yes NRC publication: Yes |
format |
Article in Journal/Newspaper |
author |
Bagherzadeh, S. Alireza Englezos, Peter Alavi, Saman Ripmeester, John A. |
spellingShingle |
Bagherzadeh, S. Alireza Englezos, Peter Alavi, Saman Ripmeester, John A. Molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
author_facet |
Bagherzadeh, S. Alireza Englezos, Peter Alavi, Saman Ripmeester, John A. |
author_sort |
Bagherzadeh, S. Alireza |
title |
Molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
title_short |
Molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
title_full |
Molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
title_fullStr |
Molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
title_full_unstemmed |
Molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
title_sort |
molecular modeling of the dissociation of methane hydrate in contact with a silica surface |
publishDate |
2012 |
url |
https://doi.org/10.1021/jp2086544 https://nrc-publications.canada.ca/eng/view/object/?id=d9b4b06a-037d-4284-b64b-96e065f70164 https://nrc-publications.canada.ca/fra/voir/objet/?id=d9b4b06a-037d-4284-b64b-96e065f70164 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
issn:1520-6106 issn:1520-5207 The Journal of Physical Chemistry B, Volume: 116, Issue: 10, Publication date: 2012-03-15, Pages: 3188–3197 doi:10.1021/jp2086544 |
op_doi |
https://doi.org/10.1021/jp2086544 |
container_title |
The Journal of Physical Chemistry B |
container_volume |
116 |
container_issue |
10 |
container_start_page |
3188 |
op_container_end_page |
3197 |
_version_ |
1766068421969051648 |