Molecular dynamics study of an aqueous SrCl2 solution

E. Spohr, G. Pálinkás, K. Heinzinger, P. Bopp, M. M. Probst

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Abstract

A molecular dynamics simulation of a 1.1 m SrCl2 solution was performed with an improved central force model for water at the experimental density at room temperature. The ion-water and ion-ion potentials were derived from ab initio calculations. The simulation extended over 4 ps at an average temperature of 298 K. The structural properties of the solution are discussed on the basis of radial distribution functions and the orientation of the water molecules and their geometrical arrangement in the hydration shells of the ions. The dynamical properties are calculated from various autocorrelation functions. Results are presented for the influence of the ions on self-diffusion coefficients, hindered translations, librations, and internal vibrations of the water molecules.

Original languageEnglish
Pages (from-to)6754-6761
Number of pages8
JournalJournal of physical chemistry
Volume92
Issue number23
Publication statusPublished - Dec 1 1988

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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    Spohr, E., Pálinkás, G., Heinzinger, K., Bopp, P., & Probst, M. M. (1988). Molecular dynamics study of an aqueous SrCl2 solution. Journal of physical chemistry, 92(23), 6754-6761.