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

Dmitry Nerukh; George Karvounis; Robert C. Glen

doi:10.1063/1.1518011

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

Dmitry Nerukh, George Karvounis, Robert C. Glen

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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.

Original language	English
Pages (from-to)	9618-9622
Number of pages	5
Journal	Journal of Chemical Physics
Volume	117
Issue number	21
Early online date	12 Nov 2002
DOIs	https://doi.org/10.1063/1.1518011
Publication status	Published - 2002

Bibliographical note

© 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in J. Chem. Phys. 117, 9618 (2002) and may be found at https://doi.org/10.1063/1.1518011

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10.1063/1.1518011

1.1518011
© 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in J. Chem. Phys. 117, 9618 (2002) and may be found at https://doi.org/10.1063/1.1518011
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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.",

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

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