Molecular dynamics and X-ray investigation of an aqueous CaCl2 solution

M. M. Probst, T. Radnai, K. Heinzinger, P. Bopp, B. M. Rode

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Abstract

An improved central force model for water recently developed was used to perform a molecular dynamics simulation of a 1.1 m aqueous CaCl2 solution at the experimental density at room temperature. The ion-water potentials were derived from ab initio calculations. The solution was simulated for 10 ps at 300 K. A new X-ray scattering study of a CaCl2 solution was performed at the same concentration and temperature. The structure function and the radial distribution function were evaluated with geometrical models. The comparison between experimental and theoretical results is performed on the level both of the structure function and of the interparticle radial pair distribution functions. More detailed results about the structure of the cationic hydration shell are also presented and compared with results of other recent simulation and neutron diffraction work.

Original languageEnglish
Pages (from-to)753-759
Number of pages7
JournalJournal of physical chemistry
Volume89
Issue number5
Publication statusPublished - Dec 1 1985

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ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Probst, M. M., Radnai, T., Heinzinger, K., Bopp, P., & Rode, B. M. (1985). Molecular dynamics and X-ray investigation of an aqueous CaCl2 solution. Journal of physical chemistry, 89(5), 753-759.