| Download | - View accepted manuscript: Dynamics of Kr in dense clathrate hydrates (PDF, 348 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.83.184116 |
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| Author | Search for: Klug, D. D.1; Search for: Tse, J. S.; Search for: Zhao, J. Y.; Search for: Sturhahn, W.; Search for: Alp, E. E.; Search for: Tulk, C. A. |
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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 | The dynamics of Kr atoms as guests in dense clathrate hydrate structures are investigated using site specific 83Kr nuclear resonant inelastic x-ray scattering (NRIXS) spectroscopy in combination with molecular dynamics simulations. The dense structure H hydrate and filled-ice structures are studied at high pressures in a diamond anvil high-pressure cell. The dynamics of Kr in the structure H clathrate hydrate quench recovered at 77 K is also investigated. The Kr phonon density of states obtained from the experimental NRIXS data are compared with molecular dynamics simulations. The temperature and pressure dependence of the phonon spectra provide details of the Kr dynamics in the clathrate hydrate cages. Comparison with the dynamics of Kr atoms in the low-pressure structure II obtained previously was made. The Lamb-Mossbauer factor obtained from NRIXS experiments and molecular dynamics calculations are in excellent agreement and are shown to yield unique information on the strength and temperature dependence of guest-host interactions. |
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| Publication date | 2011-05-25 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 19739614 |
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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 | bf21db46-fb1b-4194-ba6d-09d2147bf2ca |
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| Record created | 2012-04-19 |
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| Record modified | 2020-04-21 |
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