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, doi: 10.1016/0167-2738(92)90285-W. Attached Files Name Description MIMEType Size Downloads Title Molecular dynamics simulations of highly concentrated salt solutions : structural and transport effects in polymer electrolytes Author(s) Forsyth, M. orcid.org/0000-0002-4273-8105 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 DOI 10.1016/0167-2738(92)90285-W 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 Related Links Link Description Connect to published version (restricted access) Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Fri, 10 Sep 2010, 15:09:07 EST Fri, 17 Sep 2010, 13:16:14 EST Fri, 17 Sep 2010, 13:16:57 EST Fri, 17 Sep 2010, 13:17:55 EST Mon, 16 Jun 2014, 16:23:45 EST Filtered Full Citation counts:   Cited 49 times in TR Web of Science Cited 45 times in Scopus Search Google Scholar Access Statistics: 459 Abstract Views, 0 File Downloads  -  Detailed Statistics Created: Fri, 10 Sep 2010, 15:09:07 EST

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