Simulations of structure and transport in polymer electrolytes

Vilia Ann Payne, Mark C. Lonergan, Maria Forsyth, Mark A. Ratner*, Duward F. Shriver, Simon W. de Leeuw, John W. Perram

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


Simulations implementing both Monte Carlo (MC) and molecular dynamics (MD) techniques were used to explore various aspects of polymer electrolytes. Evidence is presented to support the conclusion that collective behavior of ions determines much of the behavior of these complex materials. Simple theories attributing ion transport to either single ions or clusters of three ions are inadequate to explain ion transport behavior; in particular, the Nernst-Einstein relation commonly used to discuss polymer electrolytes is almost certainly quantitatively inappropriate for these materials.

Original languageEnglish (US)
Pages (from-to)171-181
Number of pages11
JournalSolid State Ionics
Issue number3-4
StatePublished - Nov 1 1995

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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