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MD Studies of Transport in Polymer-Salt Complexes: A Progress Report

Published online by Cambridge University Press:  28 February 2011

M. Forsyth ,
V. A. Payne ,
M. A. Ratner ,
S. W. De Leeuw  and
D. F. Shriver
M. Forsyth
Affiliation:
Northwestern University, Department of Chemistry and Materials Research Center, Evanston, IL 60208.
V. A. Payne
Affiliation:
Northwestern University, Department of Chemistry and Materials Research Center, Evanston, IL 60208.
M. A. Ratner
Affiliation:
Northwestern University, Department of Chemistry and Materials Research Center, Evanston, IL 60208.
S. W. De Leeuw
Affiliation:
Northwestern University, Department of Chemistry and Materials Research Center, Evanston, IL 60208.
D. F. Shriver
Affiliation:
Northwestern University, Department of Chemistry and Materials Research Center, Evanston, IL 60208.
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Abstract

Molecular dynamics simulations performed on highly concentrated Coulomb/solvent systems are used to help interpret the transport mechanism in polymer ionics. Using simple Coulomb and Lennard-Jones forces among the ions and a solvent model of a fixed dipole contained in a spherical solvent particle, we investigated the nature of ion pair formation and stability. For a model NaI system, we find that ion pairs decrease with increase in solvent dipole moment or temperature. The latter observation is at variance with experimental results on polymer electrolytes, probably because of entropy terms that do not occur with our simple solvent molecule.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 210: Symposium L – Solid State Ionics II , 1990 , 203
Copyright
Copyright © Materials Research Society 1991

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References

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