Mechanisms for thermal conduction in hydrogen hydrate

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Title: Mechanisms for thermal conduction in hydrogen hydrate
Authors: English, Niall J.
Gorman, Paul D.
MacElroy, J. M. Don
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Date: 23-Jan-2012
Online since: 2012-02-07T15:09:54Z
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.
Funding Details: Science Foundation Ireland
Other funder
Type of material: Journal Article
Publisher: American Institute of Physics
Journal: Journal of Chemical Physics
Volume: 136
Issue: 4
Start page: 044501-1
End page: 044501-10
Copyright (published version): 2012 American Institute of Physics
Keywords: Molecular dynamicsThermal conductivityGreen-KuboHydrogen hydrate
Subject LCSH: Molecular dynamics
Thermal conductivity
DOI: 10.1063/1.3677189
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Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection

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