Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system

Nerukh, Dmitry, Karvounis, George and Glen, Robert C. (2002). Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system. Journal of Chemical Physics, 117 (21), pp. 9618-9622.

Abstract

The computational mechanics approach has been applied to the orientational behavior of water molecules in a molecular dynamics simulated water–Na + system. The distinctively different statistical complexity of water molecules in the bulk and in the first solvation shell of the ion is demonstrated. It is shown that the molecules undergo more complex orientational motion when surrounded by other water molecules compared to those constrained by the electric field of the ion. However the spatial coordinates of the oxygen atom shows the opposite complexity behavior in that complexity is higher for the solvation shell molecules. New information about the dynamics of water molecules in the solvation shell is provided that is additional to that given by traditional methods of analysis.

Publication DOI: https://doi.org/10.1063/1.1518011
Divisions: Engineering & Applied Sciences > Mathematics
Engineering & Applied Sciences > Systems analytics research institute (SARI)
Additional Information: Copyright 2008 Elsevier B.V., All rights reserved.
Full Text Link: http://scitation.aip.org/content/aip/journal/jcp/117/21/10.1063/1.1518011
Related URLs: http://www.scopus.com/inward/record.url?scp=0036902485&partnerID=8YFLogxK (Scopus URL)
Published Date: 2002
Authors: Nerukh, Dmitry ( 0000-0001-9005-9919)
Karvounis, George
Glen, Robert C.

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