Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition
Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the...
Published in: | The Journal of Chemical Physics |
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2010
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Online Access: | https://doi.org/10.1063/1.3382341 https://nrc-publications.canada.ca/eng/view/accepted/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c https://nrc-publications.canada.ca/eng/view/object/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c https://nrc-publications.canada.ca/fra/voir/objet/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c |
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ftnrccanada:oai:cisti-icist.nrc-cnrc.ca:cistinparc:17673486 2023-05-15T17:11:50+02:00 Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition Alavi, Saman Ripmeester, J.A. 2010-04-13 text https://doi.org/10.1063/1.3382341 https://nrc-publications.canada.ca/eng/view/accepted/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c https://nrc-publications.canada.ca/eng/view/object/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c https://nrc-publications.canada.ca/fra/voir/objet/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c eng eng The Journal of Chemical Physics, Volume: 132, Issue: 14, Publication date: 2010-04-13, Pages: 144703-1–144703-8 doi:10.1063/1.3382341 article 2010 ftnrccanada https://doi.org/10.1063/1.3382341 2021-09-01T06:24:35Z Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the breakup of the clathrate hydrate framework and release of the methane gas at the solid-liquid interface and diffusion of methane through water.We observe that temperature gradients are established between the clathrate and solution phases as a result of the endothermic clathrate decomposition process and this factor must be considered when modeling the decomposition process. Additionally we observe that clathrate decomposition does not occur gradually with breakup of individual cages, but rather in a concerted fashion with rows of structure I cages parallel to the interface decomposing simultaneously. Due to the concerted breakup of layers of the hydrate, large amounts of methane gas are released near the surface which can form bubbles that will greatly affect the rate of mass transfer near the surface of the clathrate phase. The effects of these phenomena on the rate of methane hydrate decomposition are determined and implications on hydrate dissociation in natural methane hydrate reservoirs are discussed. Peer reviewed: Yes NRC publication: Yes Article in Journal/Newspaper Methane hydrate National Research Council Canada: NRC Publications Archive The Journal of Chemical Physics 132 14 144703 |
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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 |
Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the breakup of the clathrate hydrate framework and release of the methane gas at the solid-liquid interface and diffusion of methane through water.We observe that temperature gradients are established between the clathrate and solution phases as a result of the endothermic clathrate decomposition process and this factor must be considered when modeling the decomposition process. Additionally we observe that clathrate decomposition does not occur gradually with breakup of individual cages, but rather in a concerted fashion with rows of structure I cages parallel to the interface decomposing simultaneously. Due to the concerted breakup of layers of the hydrate, large amounts of methane gas are released near the surface which can form bubbles that will greatly affect the rate of mass transfer near the surface of the clathrate phase. The effects of these phenomena on the rate of methane hydrate decomposition are determined and implications on hydrate dissociation in natural methane hydrate reservoirs are discussed. Peer reviewed: Yes NRC publication: Yes |
format |
Article in Journal/Newspaper |
author |
Alavi, Saman Ripmeester, J.A. |
spellingShingle |
Alavi, Saman Ripmeester, J.A. Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
author_facet |
Alavi, Saman Ripmeester, J.A. |
author_sort |
Alavi, Saman |
title |
Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
title_short |
Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
title_full |
Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
title_fullStr |
Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
title_full_unstemmed |
Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
title_sort |
non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition |
publishDate |
2010 |
url |
https://doi.org/10.1063/1.3382341 https://nrc-publications.canada.ca/eng/view/accepted/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c https://nrc-publications.canada.ca/eng/view/object/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c https://nrc-publications.canada.ca/fra/voir/objet/?id=beb640c6-f5c9-46d5-b5ee-6486e4a04f0c |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
The Journal of Chemical Physics, Volume: 132, Issue: 14, Publication date: 2010-04-13, Pages: 144703-1–144703-8 doi:10.1063/1.3382341 |
op_doi |
https://doi.org/10.1063/1.3382341 |
container_title |
The Journal of Chemical Physics |
container_volume |
132 |
container_issue |
14 |
container_start_page |
144703 |
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1766068589919469568 |