Molecular dynamics simulations of highly concentrated salt solutions : structural and transport effects in polymer electrolytes

Forsyth, M., Payne, V. A., Ratner, M. A., de Leeuw, S. W. and Shriver, D. F. 1992, Molecular dynamics simulations of highly concentrated salt solutions : structural and transport effects in polymer electrolytes, Solid state ionics, vol. 53-56, no. Part 2, pp. 1011-1026.

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Title Molecular dynamics simulations of highly concentrated salt solutions : structural and transport effects in polymer electrolytes
Author(s) Forsyth, M.
Payne, V. A.
Ratner, M. A.
de Leeuw, S. W.
Shriver, D. F.
Journal name Solid state ionics
Volume number 53-56
Issue number Part 2
Start page 1011
End page 1026
Publisher Elsevier
Place of publication Amsterdam, The Netherlands
Publication date 1992-07
ISSN 0167-2738
1872-7689
Summary Structural, thermodynamic and transport properties have been calculated in concentrated non-aqueous NaI solutions using molecular dynamics simulations. Although the solvent has been represented by a simplistic Stockmayer fluid (spherical particles with point dipoles), the general trends observed are still a useful indication of the behavior of real non-aqueous electrolyte systems. Results indicate that in low dielectric media, significant ion pairing and clustering occurs. Contact ion pairs become more prominent at higher temperatures, independent of the dielectric strength of the solvent. Thermodynamic analysis shows that this temperature behavior is predominantly entropically driven. Calculation of ionic diffusivities and conductivities in the NaI/ether system confirms the clustered nature of the salt, with the conductivities significantly lower than those predicted from the Nernst-Einstein relation. In systems where the solvent-ion interactions increase relative to ion-ion interactions (lower charge or higher solvent dipole moment), less clustering is observed and the transport properties indicate independent motion of the ions, with higher calculated conductivities. The solvent in this system is the most mobile species, in comparison with the polymer electrolytes where the solvent is practically immobile.
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
Copyright notice ©1992, Elsevier Science B.V.
Persistent URL http://hdl.handle.net/10536/DRO/DU:30030140

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