- Library Home /
- Search Collections /
- Open Collections /
- Browse Collections /
- International Conference on Gas Hydrates (ICGH) (6th : 2008) /
- AB INITIO STRUCTURE DETERMINATION OF GAS HYDRATES AND...
Open Collections
International Conference on Gas Hydrates (ICGH) (6th : 2008)
AB INITIO STRUCTURE DETERMINATION OF GAS HYDRATES AND REFINEMENT OF GUEST MOLECULE POSITIONS BY POWDER X-RAY DIFFRACTION Takeya, Satoshi; Udachin, Konstantin A.; Ripmeester, John A.
Abstract
Structure determination of powdered crystals is still not a trivial task. For gas hydrates, the difficulty lies in how to determine the rotational disorder and cage occupancies of the guest molecules without other supporting information or constraints because the complexity of the problem for the powder diffraction technique generally depends on the number of atoms to be located in the asymmetric unit. Here, the crystal structures of gas hydrates of CO2, C2H6, C3H8, and Methylcyclohexane/CH4, as determined by the direct-space and Rietveld techniques are reported. The resultant structures and cage occupancies were consistent with results found from conventional experimental methods using single crystal x-ray diffraction or solid-state 13C-NMR. It was shown that the procedures reported in this study make it possible to determine guest disorder and absolute cage occupancy of gas hydrates even from powder crystal.
Item Metadata
Title |
AB INITIO STRUCTURE DETERMINATION OF GAS HYDRATES AND REFINEMENT OF GUEST MOLECULE POSITIONS BY POWDER X-RAY DIFFRACTION
|
Creator | |
Contributor | |
Date Issued |
2008-07
|
Description |
Structure determination of powdered crystals is still not a trivial task. For gas hydrates, the difficulty lies in how to determine the rotational disorder and cage occupancies of the guest molecules without other supporting information or constraints because the complexity of the problem for the powder diffraction technique generally depends on the number of atoms to be located in the asymmetric unit. Here, the crystal structures of gas hydrates of CO2, C2H6, C3H8, and Methylcyclohexane/CH4, as determined by the direct-space and Rietveld techniques are reported. The resultant structures and cage occupancies were consistent with results found from conventional experimental methods using single crystal x-ray diffraction or solid-state 13C-NMR. It was shown that the procedures reported in this study make it possible to determine guest disorder and absolute cage occupancy of gas hydrates even from powder crystal.
|
Extent |
2353199 bytes
|
Subject | |
Genre | |
Type | |
File Format |
application/pdf
|
Language |
eng
|
Date Available |
2008-07-23
|
Provider |
Vancouver : University of British Columbia Library
|
Rights |
Attribution-NonCommercial-NoDerivatives 4.0 International
|
DOI |
10.14288/1.0040995
|
URI | |
Affiliation | |
Citation |
Takeya, Satoshi; Udachin, Konstantin A.; Ripmeester, John A. 2008. AB INITIO STRUCTURE DETERMINATION OF GAS HYDRATES AND REFINEMENT OF GUEST MOLECULE POSITIONS BY POWDER X-RAY DIFFRACTION. Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008), Vancouver, British Columbia, CANADA, July 6-10, 2008.
|
Peer Review Status |
Unreviewed
|
Copyright Holder |
Ripmeester, John A.
|
Rights URI | |
Aggregated Source Repository |
DSpace
|
Item Media
Item Citations and Data
Rights
Attribution-NonCommercial-NoDerivatives 4.0 International