Cage occupancies in the high pressure structure H methane hydrate: A neutron diffraction study

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DOIResolve DOI: http://doi.org/10.1063/1.3679875
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TypeArticle
Journal titleThe Journal of Chemical Physics
ISSN0021-9606
Volume136
Issue5
Article number054502
AbstractA neutron diffraction study was performed on the CD4 : D2O structure H clathrate hydrate to refine its CD4 fractional cage occupancies. Samples of ice VII and hexagonal (sH) methane hydrate were produced in a Paris–Edinburgh press and in situneutron diffraction data collected. The data were analyzed with the Rietveld method and yielded average cage occupancies of 3.1 CD4 molecules in the large 20-hedron (5^12 6^8) cages of the hydrate unit cell. Each of the pentagonal dodecahedron (5^12) and 12-hedron (4^3 5^6 6^3) cages in the sH unit cell are occupied with on average 0.89 and 0.90 CD4 molecules, respectively. This experiment avoided the co-formation of Ice VI and sH hydrate, this mixture is more difficult to analyze due to the proclivity of ice VI to form highly textured crystals, and overlapping Bragg peaks of the two phases. These results provide essential information for the refinement of intermolecular potential parameters for the water–methane hydrophobic interaction in clathrate hydrates and related dense structures.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number21269024
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Record identifierd4c10cd3-6808-4296-a598-28521ce79527
Record created2013-12-02
Record modified2017-03-23
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