Formation and Decomposition Mechanisms for Clathrate Hydrates

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DOIResolve DOI: http://doi.org/10.1016/S1472-7862(03)00070-4
AuthorSearch for: ; Search for:
TypeArticle
Journal titleJournal of Supramolecular Chemistry
Volume2
Issue4-5
Pages467472; # of pages: 6
SubjectClathrate hydrate; Gas hydrate; Molecular dynamics; Self-preservation
AbstractLarge-scale nanosecond classical molecular dynamics calculations have been employed to simulate initial clathrate hydrate formation. Preferential formation of small (512) cages in the initial stages of clathrate formation is not found. This observation is compared to the recent NMR observations on the formation of small cages preceding the crystallization process. The result seems to support experimental observations that the formation of structure II SF6 hydrate does not require occupation of small cages. The decomposition mechanism of gas hydrates has been investigated using classical molecular dynamics. The [`]preservation effect' that inhibits decomposition of gas hydrates at temperatures above its thermodynamic melting or decomposition points may be explained with a phenomenological model assuming the formation of a thin ice crust layer.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327813
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Record identifier39da62c6-d69f-49c6-999f-1c9d88fca031
Record created2009-09-10
Record modified2016-05-09
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