Kirchner, B; Hutter, J; Kuo, I F W; Mundy, C J (2004). Hydrophobic hydration from Car-Parrinello simulations. International Journal of Modern Physics. B, Condensed Matter Physics, Statistical Physics, Applied Physics, 18(14):1951-1962.
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Abstract
In this work we investigate the fast anomalous diffusion of hydrogen molecules in water using Car-Parrinello molecular dynamics simulations. We employ Voronoi polyhedra analysis to distinguish between void diffusion and void hopping. Our results indicate that a combination of both mechanism is sufficient to explain anomalous diffusion. Furthermore, we investigate the geometrical and electronical structure of the first solvation shell.
| Item Type: | Journal Article, refereed, original work |
|---|---|
| Communities & Collections: | 07 Faculty of Science > Institute of Physical Chemistry |
| DDC: | 540 Chemistry |
| Language: | English |
| Date: | June 2004 |
| Deposited On: | 27 Mar 2009 09:16 |
| Last Modified: | 23 Nov 2012 14:53 |
| Publisher: | World Scientific Publishing |
| ISSN: | 0217-9792 |
| Publisher DOI: | 10.1142/S0217979204007241 |
| WoS Citation Count: | 11 |
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