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
|Permanent link:||http://hdl.handle.net/10197/3495||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
|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 dynamics; Thermal conductivity; Green-Kubo; Hydrogen hydrate||Subject LCSH:||Molecular dynamics
|DOI:||10.1063/1.3677189||Other versions:||http://dx.doi.org/10.1063/1.3677189||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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