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On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrate
University of Borås, School of Engineering. (Swedish Centre for Resource Recovery)
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2014 (English)In: Philosophical Magazine, ISSN 1460-6992, Vol. 94, no 9, p. 974-990Article in journal (Refereed) Published
Abstract [en]

The lattice distortion theory of Zele and co-workers is an attractive method for amending calculated phase equilibria of clathrate hydrates, since only two molecular computations are required. The perturbation energy between the empty and loaded clathrate hydrate lattice is the quantity of interest. The effect of binary correction factors applied to the Lorentz and Berthelot com- bining rules for the intermolecular interaction between gas and water particles is investigated. There are clear trends for the perturbation energy and lattice constant in terms of the binary correction factors, although there is signi fi cant sensitivity to the force fi eld parameterization of the gas species.

Place, publisher, year, edition, pages
Taylor & Francis , 2014. Vol. 94, no 9, p. 974-990
Keywords [en]
methane, clathrate, computer simulations, Recovery of energy and material resources
National Category
Materials Engineering
Research subject
Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-1839DOI: 10.1080/14786435.2013.873553ISI: 000333484600010Local ID: 2320/13592OAI: oai:DiVA.org:hb-1839DiVA, id: diva2:869917
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2018-02-17Bibliographically approved

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Bolton, Kim

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