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Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water

Author
Skarmoutsos, I.; Guardia, E.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2010-02
Volume
132
Number
7
First page
1
Last page
10
DOI
https://doi.org/10.1063/1.3305326 Open in new window
Repository
http://hdl.handle.net/2117/7155 Open in new window
URL
http://jcp.aip.org/jcpsa6/v132/i7/p074502_s1 Open in new window
Abstract
Molecular dynamics simulations have been performed in a wide range of densities along a near critical isotherm of supercritical water in order to reveal the interconnection between the local hydrogen bonding (HB) network and several related dynamic properties. The results obtained have revealed a significant slowing down of reorientational dynamics of the water molecules as the value of the number of hydrogen bond per molecule increases and this is reflected on the increase in the reorientationa...
Citation
Skarmoutsos, I.; Guardia, E. Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water. "Journal of chemical physics", Febrer 2010, vol. 132, núm. 7, p. 1-10.
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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