Myshakin, EM and Jiang, H and Warzinski, RP and Jordan, KD
(2009)
Molecular dynamics simulations of methane hydrate decomposition.
Journal of Physical Chemistry A, 113 (10).
1913 - 1921.
ISSN 1089-5639
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Abstract
Molecular dynamics simulations have been carried out to study decomposition of methane hydrate at different cage occupancies. The decomposition rate is found to depend sensitively on the hydration number. The rate of the destruction of the cages displays Arrhenius behavior, consistent with an activated mechanism. During the simulations, reversible formation of partial water cages around methane molecules in the liquid was observed at the interface at temperatures above the computed hydrate decomposition temperature. © 2009 American Chemical Society.
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