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

Payne, V.A., Forsyth, M., Ratner, M.A., Shriver, D.F. and de Leeuw, S.W. 1994, Highly concentrated salt solutions : molecular dynamics simulations of structure and transport, Journal of chemical physics, vol. 100, no. 7, pp. 5201-5210.

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Title Highly concentrated salt solutions : molecular dynamics simulations of structure and transport
Author(s) Payne, V.A.
Forsyth, M.
Ratner, M.A.
Shriver, D.F.
de Leeuw, S.W.
Journal name Journal of chemical physics
Volume number 100
Issue number 7
Start page 5201
End page 5210
Publisher American Institute of Physics
Place of publication New York, N. Y.
Publication date 1994
ISSN 0021-9606
1089-7690
Summary 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.
Notes Reproduced with the kind permission of the copyright owner
Language eng
Field of Research 039999 Chemical Sciences not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©1994, American Institute of Physics
Persistent URL http://hdl.handle.net/10536/DRO/DU:30030230

Document type: Journal Article
Collections: Institute for Technology Research and Innovation
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