Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate
Abstract 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 mod...
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2010
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Online Access: | http://hdl.handle.net/2262/46328 https://doi.org/10.1080/00268970802360348 |
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fttrinitycoll:oai:tara.tcd.ie:2262/46328 2023-05-15T17:11:51+02:00 Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate 2010-12-15T03:09:37Z http://hdl.handle.net/2262/46328 https://doi.org/10.1080/00268970802360348 en eng Taylor & Francis 0026-8976 (pISSN) 1362-3028 (eISSN) 00268976 (ISSN) TMPH-2008-0148 (PII) TMPH-2008-0148 (manuscript) TMPH-2008-0148 (publisherID) http://hdl.handle.net/2262/46328 Molecular Physics 106 15 1887 1898 doi:10.1080/00268970802360348 TMPH (abbrev) 12 months Physical Sciences 2010 fttrinitycoll https://doi.org/10.1080/00268970802360348 2020-02-16T13:50:18Z Abstract 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. niall.english@ucd.ie (English, Niall J) UCD - Dublin - IRELAND (English, Niall J) IRELAND (English, Niall J) IRELAND Other/Unknown Material Methane hydrate The University of Dublin, Trinity College: TARA (Trinity's Access to Research Archive) Molecular Physics 106 15 1887 1898 |
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Open Polar |
collection |
The University of Dublin, Trinity College: TARA (Trinity's Access to Research Archive) |
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fttrinitycoll |
language |
English |
topic |
Physical Sciences |
spellingShingle |
Physical Sciences Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate |
topic_facet |
Physical Sciences |
description |
Abstract 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. niall.english@ucd.ie (English, Niall J) UCD - Dublin - IRELAND (English, Niall J) IRELAND (English, Niall J) IRELAND |
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 |
Taylor & Francis |
publishDate |
2010 |
url |
http://hdl.handle.net/2262/46328 https://doi.org/10.1080/00268970802360348 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
0026-8976 (pISSN) 1362-3028 (eISSN) 00268976 (ISSN) TMPH-2008-0148 (PII) TMPH-2008-0148 (manuscript) TMPH-2008-0148 (publisherID) http://hdl.handle.net/2262/46328 Molecular Physics 106 15 1887 1898 doi:10.1080/00268970802360348 TMPH (abbrev) |
op_rights |
12 months |
op_doi |
https://doi.org/10.1080/00268970802360348 |
container_title |
Molecular Physics |
container_volume |
106 |
container_issue |
15 |
container_start_page |
1887 |
op_container_end_page |
1898 |
_version_ |
1766068601855410176 |