forsyth-highlyconcentratedsalt-1994.pdf (1.07 MB)
Highly concentrated salt solutions : molecular dynamics simulations of structure and transport
journal contribution
posted on 1994-01-01, 00:00 authored by V Payne, Maria ForsythMaria Forsyth, M Ratner, D Shriver, S de LeeuwMolecular 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 physicsVolume
100Issue
7Pagination
5201 - 5210Publisher
American Institute of PhysicsLocation
New York, N. Y.ISSN
0021-9606eISSN
1089-7690Language
engNotes
Reproduced with the kind permission of the copyright ownerPublication classification
C1.1 Refereed article in a scholarly journal; C Journal articleCopyright notice
1994, American Institute of PhysicsUsage metrics
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