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Supercomputer Simulations in Chemistry pp 261–279Cite as

MD Simulations of the Effect of Pressure on the Structural and Dynamical Properties of Water and Aqueous Electrolyte Solutions

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Part of the book series: Lecture Notes in Chemistry ((LNC,volume 44))

Abstract

The results presented in this paper are mainly based on MD simulations of pure water at 1 bar and 22 kbar at about 70° C and of 2.2 molal NaCl solutions at room temperature and pressures of 1 bar and 10 kbar. They are compared with experimental data available in the literature. The changes in the structural properties with increasing pressure are discussed on the basis of various radial distribution functions and the orientation of the water molecules in the hydration shells of the ions. The effect of pressure on the self-diffusion coefficients has been calculated for ions, for pure and solvent water and separately for the three water subsystems — bulk water, hydration water of the cation and of the anion. Finally, the changes with pressure of the hindered translational motions and of the intramolecular vibrations of the water molecules are reported.

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Author information

Authors and Affiliations

  1. Max-Planck-Institut Fur Chemie (Otto-Hahn Institut), Mainz, Federal Republic of Germany

    Karl Heinzinger

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  1. Karl Heinzinger
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Editor information

Editors and Affiliations

  1. Dept. 48B MS 428, Data Systems Division, IBM Corporation, Neighborhood Road, Kingston, New York, 12401, USA

    M. Dupuis

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© 1986 Springer-Verlag Berlin Heidelberg

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Heinzinger, K. (1986). MD Simulations of the Effect of Pressure on the Structural and Dynamical Properties of Water and Aqueous Electrolyte Solutions. In: Dupuis, M. (eds) Supercomputer Simulations in Chemistry. Lecture Notes in Chemistry, vol 44. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51060-1_12

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  • DOI: https://doi.org/10.1007/978-3-642-51060-1_12

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-17178-2

  • Online ISBN: 978-3-642-51060-1

  • eBook Packages: Springer Book Archive

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