| DOI | Resolve DOI: https://doi.org/10.1063/1.3679875 |
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| Author | Search for: Tulk, C. A.; Search for: Klug, D. D.1; Search for: Dos Santos, A. M.; Search for: Karotis, G.; Search for: Guthrie, M.; Search for: Molaison, J. J.; Search for: Pradhan, N. |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | A 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. |
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| Publication date | 2012-02-01 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21269024 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | d4c10cd3-6808-4296-a598-28521ce79527 |
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| Record created | 2013-12-02 |
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| Record modified | 2020-04-21 |
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