Mechanisms for thermal conduction in hydrogen hydrate
Extensive equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, for both lightly-filled H2 hydrates (1s4l) and for more densely-filled H2 syst...
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Online Access: | http://hdl.handle.net/10197/3495 https://doi.org/10.1063/1.3677189 |
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ftunivcolldublin:oai:researchrepository.ucd.ie:10197/3495 2023-05-15T17:11:43+02:00 Mechanisms for thermal conduction in hydrogen hydrate English, Niall J. Gorman, Paul D. MacElroy, J. M. Don 2012-02-07T15:09:54Z 684861 bytes application/pdf http://hdl.handle.net/10197/3495 https://doi.org/10.1063/1.3677189 en eng American Institute of Physics Chemical and Bioprocess Engineering Research Collection Journal of Chemical Physics 0021-9606 (print) 1089-7690 (online) http://hdl.handle.net/10197/3495 136 4 044501-1 044501-10 doi:10.1063/1.3677189 Molecular dynamics Thermal conductivity Green-Kubo Hydrogen hydrate Hydrates Hydrogen Journal Article 2012 ftunivcolldublin https://doi.org/10.1063/1.3677189 2022-04-08T14:17:57Z Extensive equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, for both lightly-filled H2 hydrates (1s4l) and for more densely-filled H2 systems (2s4l), in which four H2 molecules are present in the large cavities, with respective single- and double-occupation of the small cages. The TIP4P water model was used in conjunction with a fully atomistic hydrogen potential along with long-range Ewald electrostatics. It was found that substantially less damping in guest-host energy transfer is present in hydrogen hydrate as is observed in common type I clathrates (e.g., methane hydrate), but more akin in to previous results for type II and H methane hydrate polymorphs. This gives rise to larger thermal conductivities relative to common type I hydrates, and also larger than type II and H methane hydrate polymorphs, and a more crystal-like temperature dependence of the thermal conductivity. Science Foundation Ireland Other funder Ireland Canada University Foundation Royal Irish Academy au, ti, ke, ab, is - TS 01/02/2012 Article in Journal/Newspaper Methane hydrate University College Dublin: Research Repository UCD Canada The Journal of Chemical Physics 136 4 044501 |
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Open Polar |
collection |
University College Dublin: Research Repository UCD |
op_collection_id |
ftunivcolldublin |
language |
English |
topic |
Molecular dynamics Thermal conductivity Green-Kubo Hydrogen hydrate Hydrates Hydrogen |
spellingShingle |
Molecular dynamics Thermal conductivity Green-Kubo Hydrogen hydrate Hydrates Hydrogen English, Niall J. Gorman, Paul D. MacElroy, J. M. Don Mechanisms for thermal conduction in hydrogen hydrate |
topic_facet |
Molecular dynamics Thermal conductivity Green-Kubo Hydrogen hydrate Hydrates Hydrogen |
description |
Extensive equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, for both lightly-filled H2 hydrates (1s4l) and for more densely-filled H2 systems (2s4l), in which four H2 molecules are present in the large cavities, with respective single- and double-occupation of the small cages. The TIP4P water model was used in conjunction with a fully atomistic hydrogen potential along with long-range Ewald electrostatics. It was found that substantially less damping in guest-host energy transfer is present in hydrogen hydrate as is observed in common type I clathrates (e.g., methane hydrate), but more akin in to previous results for type II and H methane hydrate polymorphs. This gives rise to larger thermal conductivities relative to common type I hydrates, and also larger than type II and H methane hydrate polymorphs, and a more crystal-like temperature dependence of the thermal conductivity. Science Foundation Ireland Other funder Ireland Canada University Foundation Royal Irish Academy au, ti, ke, ab, is - TS 01/02/2012 |
format |
Article in Journal/Newspaper |
author |
English, Niall J. Gorman, Paul D. MacElroy, J. M. Don |
author_facet |
English, Niall J. Gorman, Paul D. MacElroy, J. M. Don |
author_sort |
English, Niall J. |
title |
Mechanisms for thermal conduction in hydrogen hydrate |
title_short |
Mechanisms for thermal conduction in hydrogen hydrate |
title_full |
Mechanisms for thermal conduction in hydrogen hydrate |
title_fullStr |
Mechanisms for thermal conduction in hydrogen hydrate |
title_full_unstemmed |
Mechanisms for thermal conduction in hydrogen hydrate |
title_sort |
mechanisms for thermal conduction in hydrogen hydrate |
publisher |
American Institute of Physics |
publishDate |
2012 |
url |
http://hdl.handle.net/10197/3495 https://doi.org/10.1063/1.3677189 |
geographic |
Canada |
geographic_facet |
Canada |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
Chemical and Bioprocess Engineering Research Collection Journal of Chemical Physics 0021-9606 (print) 1089-7690 (online) http://hdl.handle.net/10197/3495 136 4 044501-1 044501-10 doi:10.1063/1.3677189 |
op_doi |
https://doi.org/10.1063/1.3677189 |
container_title |
The Journal of Chemical Physics |
container_volume |
136 |
container_issue |
4 |
container_start_page |
044501 |
_version_ |
1766068483823501312 |