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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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|
|Dewey Decimal Classification:||540 Chemistry|
|Deposited On:||27 Mar 2009 08:16|
|Last Modified:||05 Apr 2016 12:26|
|Publisher:||World Scientific Publishing|
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