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

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journal contribution
posted on 01.01.1994, 00:00 authored by V Payne, Maria ForsythMaria Forsyth, M Ratner, D Shriver, S de Leeuw
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.

History

Journal

Journal of chemical physics

Volume

100

Issue

7

Pagination

5201 - 5210

Publisher

American Institute of Physics

Location

New York, N. Y.

ISSN

0021-9606

eISSN

1089-7690

Language

eng

Notes

Reproduced with the kind permission of the copyright owner

Publication classification

C1.1 Refereed article in a scholarly journal; C Journal article

Copyright notice

1994, American Institute of Physics