Mechanisms for thermal conduction in hydrogen hydrate

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Show simple item record English, Niall J. Gorman, Paul D. MacElroy, J. M. Don 2012-02-07T15:09:54Z 2012-02-07T15:09:54Z 2012 American Institute of Physics en 2012-01-23
dc.identifier.citation Journal of Chemical Physics en
dc.identifier.issn 0021-9606 (print)
dc.identifier.issn 1089-7690 (online)
dc.description.abstract 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. en
dc.description.sponsorship Science Foundation Ireland en
dc.description.sponsorship Other funder en
dc.format.extent 684861 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher American Institute of Physics en
dc.relation.requires Chemical and Bioprocess Engineering Research Collection en
dc.subject Molecular dynamics en
dc.subject Thermal conductivity en
dc.subject Green-Kubo en
dc.subject Hydrogen hydrate en
dc.subject.lcsh Molecular dynamics en
dc.subject.lcsh Thermal conductivity en
dc.subject.lcsh Hydrates en
dc.subject.lcsh Hydrogen en
dc.title Mechanisms for thermal conduction in hydrogen hydrate en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions en
dc.status Peer reviewed en
dc.identifier.volume 136 en
dc.identifier.issue 4 en
dc.identifier.startpage 044501-1 en
dc.identifier.endpage 044501-10 en
dc.identifier.doi 10.1063/1.3677189
dc.neeo.contributor English|Niall J.|aut| en
dc.neeo.contributor Gorman|Paul D.|aut| en
dc.neeo.contributor MacElroy|J. M. Don|aut| en
dc.description.othersponsorship Ireland Canada University Foundation en
dc.description.othersponsorship Royal Irish Academy en
dc.description.admin au, ti, ke, ab, is - TS 01/02/2012 en

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