Molecular simulation of non-equilibrium methane Hydrate Decomposition.

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Journal titleThe Journal of Chemical Thermodynamics
Pages1319; # of pages: 7
AbstractWe recently performed constant energy molecular dynamics simulations of the endothermic decomposition of methanehydrate in contact with water to study phenomenologically the role of mass and heat transfer in the decomposition rate [S. Alavi, J.A. Ripmeester, J. Chem. Phys. 132 (2010) 144703]. We observed that with the progress of the decomposition front temperature gradients are established between the remaining solid hydrate and the solution phases. In this work, we provide further quantitative macroscopic and molecular level analysis of the methanehydratedecomposition process with an emphasis on elucidating microscopic details and how they affect the predicted rate of methanehydratedecomposition in natural methanehydrate reservoirs. A quantitative criterion is used to characterize the decomposition of the hydrate phase at different times. Hydrate dissociation occurs in a stepwise fashion with rows of sI cages parallel to the interface decomposing simultaneously. The correlations between decomposition times of subsequent layers of the hydrate phase are discussed.
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AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19727339
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Record identifier7d76d430-0601-4f36-9cb8-3983482c477e
Record created2012-03-29
Record modified2017-03-23
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