Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate
International audience Equilibrium molecular dynamics (MD) simulations for three system sizes of fully-occupied methane hydrate have been performed at around 265 K to estimate the thermal conductivity using the Ewald, Lekner, reaction field, shifted-force and undamped Fennell-Gezelter methods. The T...
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ftccsdartic:oai:HAL:hal-00513224v1 2023-05-15T17:11:50+02:00 Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate English, Niall J UCD 2008-10-07 https://hal.archives-ouvertes.fr/hal-00513224 https://hal.archives-ouvertes.fr/hal-00513224/document https://hal.archives-ouvertes.fr/hal-00513224/file/PEER_stage2_10.1080%252F00268970802360348.pdf https://doi.org/10.1080/00268970802360348 en eng HAL CCSD Taylor & Francis info:eu-repo/semantics/altIdentifier/doi/10.1080/00268970802360348 hal-00513224 https://hal.archives-ouvertes.fr/hal-00513224 https://hal.archives-ouvertes.fr/hal-00513224/document https://hal.archives-ouvertes.fr/hal-00513224/file/PEER_stage2_10.1080%252F00268970802360348.pdf doi:10.1080/00268970802360348 info:eu-repo/semantics/OpenAccess ISSN: 0026-8976 EISSN: 1362-3028 Molecular Physics https://hal.archives-ouvertes.fr/hal-00513224 Molecular Physics, Taylor & Francis, 2008, 106 (15), pp.1887-1898. ⟨10.1080/00268970802360348⟩ Physical Sciences info:eu-repo/semantics/article Journal articles 2008 ftccsdartic https://doi.org/10.1080/00268970802360348 2020-12-26T07:29:34Z International audience Equilibrium molecular dynamics (MD) simulations for three system sizes of fully-occupied methane hydrate have been performed at around 265 K to estimate the thermal conductivity using the Ewald, Lekner, reaction field, shifted-force and undamped Fennell-Gezelter methods. The TIP4P water model was used in conjunction with a fully atomistic methane potential with which it had been parameterised from quantum simulation. The thermal conductivity was evaluated by integration of the heat flux autocorrelation function (ACF) derived from the Green-Kubo formalism; this approach vas validated by estimation of the average phonon mean free path. The thermal conductivities predicted by non-periodic techniques were in reasonable agreement with experimental results of 0.62 and 0.68 W/mK, although it was found that the estimates by the non-periodic techniques were up to 25% larger than those of Lekner and Ewald estimates, particularly for larger systems. The results for the Lekner method exhibited the least variation with respect to system size. A decomposition of the heat flux vector into its respective contributions revealed the importance of electrostatic interactions, and on how different electrostatic treatments affect the contribution to the thermal conductivity. Article in Journal/Newspaper Methane hydrate Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) Molecular Physics 106 15 1887 1898 |
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Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) |
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English |
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Physical Sciences |
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Physical Sciences English, Niall J Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
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Physical Sciences |
description |
International audience Equilibrium molecular dynamics (MD) simulations for three system sizes of fully-occupied methane hydrate have been performed at around 265 K to estimate the thermal conductivity using the Ewald, Lekner, reaction field, shifted-force and undamped Fennell-Gezelter methods. The TIP4P water model was used in conjunction with a fully atomistic methane potential with which it had been parameterised from quantum simulation. The thermal conductivity was evaluated by integration of the heat flux autocorrelation function (ACF) derived from the Green-Kubo formalism; this approach vas validated by estimation of the average phonon mean free path. The thermal conductivities predicted by non-periodic techniques were in reasonable agreement with experimental results of 0.62 and 0.68 W/mK, although it was found that the estimates by the non-periodic techniques were up to 25% larger than those of Lekner and Ewald estimates, particularly for larger systems. The results for the Lekner method exhibited the least variation with respect to system size. A decomposition of the heat flux vector into its respective contributions revealed the importance of electrostatic interactions, and on how different electrostatic treatments affect the contribution to the thermal conductivity. |
author2 |
UCD |
format |
Article in Journal/Newspaper |
author |
English, Niall J |
author_facet |
English, Niall J |
author_sort |
English, Niall J |
title |
Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
title_short |
Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
title_full |
Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
title_fullStr |
Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
title_full_unstemmed |
Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
title_sort |
effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
publisher |
HAL CCSD |
publishDate |
2008 |
url |
https://hal.archives-ouvertes.fr/hal-00513224 https://hal.archives-ouvertes.fr/hal-00513224/document https://hal.archives-ouvertes.fr/hal-00513224/file/PEER_stage2_10.1080%252F00268970802360348.pdf https://doi.org/10.1080/00268970802360348 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
ISSN: 0026-8976 EISSN: 1362-3028 Molecular Physics https://hal.archives-ouvertes.fr/hal-00513224 Molecular Physics, Taylor & Francis, 2008, 106 (15), pp.1887-1898. ⟨10.1080/00268970802360348⟩ |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1080/00268970802360348 hal-00513224 https://hal.archives-ouvertes.fr/hal-00513224 https://hal.archives-ouvertes.fr/hal-00513224/document https://hal.archives-ouvertes.fr/hal-00513224/file/PEER_stage2_10.1080%252F00268970802360348.pdf doi:10.1080/00268970802360348 |
op_rights |
info:eu-repo/semantics/OpenAccess |
op_doi |
https://doi.org/10.1080/00268970802360348 |
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Molecular Physics |
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106 |
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15 |
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1887 |
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1898 |
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1766068585370746880 |