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Molecular dynamics simulations of methane hydrate decomposition

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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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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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Myshakin, EM
Jiang, H
Warzinski, RP
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 12 March 2009
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 113
Number: 10
Page Range: 1913 - 1921
DOI or Unique Handle: 10.1021/jp807208z
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 19128002
Date Deposited: 07 Nov 2012 19:22
Last Modified: 02 Feb 2019 15:56


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