Charge transport and charge clustering in polymer electrolytes: results from simulations

V. A. Payne*, M. Forsyth, D. F. Shriver, S. W. DeLeeuw, Mark A. Ratner

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

Polymer electrolyte materials exhibit charge transfer properties that can be best understood in terms of a concentrated Coulomb fluid moving in an immobile solvent. We report results of molecular dynamics simulations on models for polymer electrolytes. The initial models use reasonable potentials, with proper thermal dynamics and appropriate treatment of boundary conditions. THe solvent pieces themselves range in complexity from simple Lennard-Jones spheres with embedded dipoles to constrained geometry models for small etheric solvents. We report structural, transport and thermal dependencies of these model electrolytes. We observe some important changes in the extent of clustering with temperature and with dielectric constant, as well as with concentration. Mechanistic interpretation, in terms of effective ion flows and charge transport characteristics, are reported. Some remarks will be made on timescale limitations, polymer relaxation, and possible generalization of the technique to longer timescales using effective friction kernels. The importance of host physical properties on the ion transfer process will be discussed, and possible enhancements schemes considered.

Original languageEnglish (US)
Title of host publicationPolymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering
PublisherPubl by ACS
Number of pages1
Volume68
ISBN (Print)0841226644
StatePublished - Jan 1 1993
EventProceedings of the American Chemical Society Division of Polymeric Materials - Science and Engineering - Denver, CO, USA
Duration: Apr 18 1993Apr 23 1993

Other

OtherProceedings of the American Chemical Society Division of Polymeric Materials - Science and Engineering
CityDenver, CO, USA
Period4/18/934/23/93

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ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Polymers and Plastics

Cite this

Payne, V. A., Forsyth, M., Shriver, D. F., DeLeeuw, S. W., & Ratner, M. A. (1993). Charge transport and charge clustering in polymer electrolytes: results from simulations. In Polymeric Materials Science and Engineering, Proceedings of the ACS Division of Polymeric Materials Science and Engineering (Vol. 68). Publ by ACS.