Highly concentrated salt solutions

Molecular dynamics simulations of structure and transport

V. A. Payne, M. Forsyth, Mark 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
JournalJournal of Chemical Physics
Volume100
Issue number7
Publication statusPublished - 1994

Fingerprint

Molecular dynamics
Salts
molecular dynamics
salts
Ions
Computer simulation
ion charge
simulation
Dipole moment
dipole moments
deviation
ions
Transport properties
Temperature
Permittivity
examination
transport properties
permittivity
dipoles
temperature dependence

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Payne, V. A., Forsyth, M., Ratner, M. A., Shriver, D. F., & De Leeuw, S. W. (1994). Highly concentrated salt solutions: Molecular dynamics simulations of structure and transport. Journal of Chemical Physics, 100(7), 5201-5210.

Highly concentrated salt solutions : Molecular dynamics simulations of structure and transport. / Payne, V. A.; Forsyth, M.; Ratner, Mark A; Shriver, D. F.; De Leeuw, S. W.

In: Journal of Chemical Physics, Vol. 100, No. 7, 1994, p. 5201-5210.

Research output: Contribution to journalArticle

Payne, VA, Forsyth, M, Ratner, MA, Shriver, DF & De Leeuw, SW 1994, 'Highly concentrated salt solutions: Molecular dynamics simulations of structure and transport', Journal of Chemical Physics, vol. 100, no. 7, pp. 5201-5210.
Payne, V. A. ; Forsyth, M. ; Ratner, Mark A ; Shriver, D. F. ; De Leeuw, S. W. / Highly concentrated salt solutions : Molecular dynamics simulations of structure and transport. In: Journal of Chemical Physics. 1994 ; Vol. 100, No. 7. pp. 5201-5210.
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