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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 > Department of Chemistry
DDC:540 Chemistry
Language:English
Date:June 2004
Deposited On:27 Mar 2009 08:16
Last Modified:05 Jun 2014 13:51
Publisher:World Scientific Publishing
ISSN:0217-9792
Publisher DOI:10.1142/S0217979204007241
Citations:Web of Science®. Times Cited: 12
Google Scholar™
Scopus®. Citation Count: 14

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