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Molecular dynamics simulations of the thermal conductivity of methane hydrate

Jiang, H and Myshakin, EM and Jordan, KD and Warzinski, RP (2008) Molecular dynamics simulations of the thermal conductivity of methane hydrate. Journal of Physical Chemistry B, 112 (33). 10207 - 10216. ISSN 1520-6106

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Nonequilibrium molecular dynamics simulations with the nonpolarizable SPC/E (Berendsen et al., J. Phys. Chem. 1987, 91, 6269) and the polarizable COS/G2 (Yu and van Gunsteren, J. Chem. Phys. 2004, 121, 9549) force fields have been employed to calculate the thermal conductivity and other associated properties of methane hydrate over a temperature range from 30 to 260 K. The calculated results are compared to experimental data over this same range. The values of the thermal conductivity calculated with the COS/G2 model are closer to the experimental values than are those calculated with the nonpolarizable SPC/E model. The calculations match the temperature trend in the experimental data at temperatures below 50 K; however, they exhibit a slight decrease in thermal conductivity at higher temperatures in comparison to an opposite trend in the experimental data. The calculated thermal conductivity values are found to be relatively insensitive to the occupancy of the cages except at low (T < 50 K) temperatures, which indicates that the differences between the two lattice structures may have a more dominant role than generally thought in explaining the low thermal conductivity of methane hydrate compared to ice Ih. The introduction of defects into the water lattice is found to cause a reduction in the thermal conductivity but to have a negligible impact on its temperature dependence. © 2008 American Chemical Society.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Jiang, H
Myshakin, EM
Jordan, KDjordan@pitt.eduJORDAN
Warzinski, RP
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 21 August 2008
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 112
Number: 33
Page Range: 10207 - 10216
DOI or Unique Handle: 10.1021/jp802942v
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
PubMed ID: 18652505
Date Deposited: 07 Nov 2012 19:26
Last Modified: 13 Oct 2017 20:57


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