The structure and dynamics of doubly occupied Ar hydrate

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DOIResolve DOI: http://doi.org/10.1063/1.1414378
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TypeArticle
Journal titleThe Journal of Chemical Physics
Volume115
Issue20
Pages94149420; # of pages: 7
Subjectargon; molecular dynamics method; vibrational modes
AbstractIt has been speculated that small guest molecules such as Ar, Kr, N2, and O2 may doubly occupy the large cages of the type II structure of clathrate hydrate. In this study we examined this possibility on Ar hydrate with molecular dynamics calculations. It was found that the total energy and pressure of the system increased significantly when the large cages were doubly occupied. Furthermore, even though Ar clathrate with double occupancy may be stabilized by external pressure, the cubic structure is severely distorted. Owing to restricted empty space, the motions of the Ar atoms in doubly occupied large cages are highly correlated and give a unique stretch vibrational band that can be used for characterization.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12328001
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Record identifierff2aee6e-16f0-4ca5-93bc-a4bd8bb9e9e3
Record created2009-09-10
Record modified2017-03-23
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