Highly concentrated salt solutions: Molecular dynamics simulations of structure and transport

V. A. Payne, M. Forsyth, M. A. Ratner, D. F. Shriver, S. W. De Leeuw

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations in NaI solutions, where the solvent has been represented by the Stockmayer fluid, were performed as a function of temperature, salt concentration, and solvent dipole strength. At higher temperatures contact ion pairs become more prevalent, regardless of solvent strength. An examination of the temperature dependence of the potential of mean force demonstrates the entropic nature of this effect. The transport properties calculated in the simulations are dependent on the balance between solvent dielectric constant and ion charge. In systems with a large solvent dipole moment, the ions appear to be independently mobile, and deviations from Nernst-Einstein behavior are small. In systems of smaller solvent dipole moment or greater ion charge, the ions form clusters, and large deviations from Nernst-Einstein behavior are observed.

Original languageEnglish
Pages (from-to)5201-5210
Number of pages10
JournalThe Journal of Chemical Physics
Volume100
Issue number7
DOIs
Publication statusPublished - Jan 1 1994

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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