Polymer electrolytes and polyelectrolytes: Monte Carlo simulations of thermal effects on conduction

J. F. Snyder*, M. A. Ratner, D. F. Shriver

*Corresponding author for this work

Research output: Contribution to journalConference article

20 Scopus citations

Abstract

Monte Carlo calculations were carried out to simulate ion diffusion through polymer matrices. A dynamic bond percolation (DBP) model was employed that includes local harmonic motion of covalently bound anions in polyelectrolyte systems. The temperature dependence of cation diffusion was investigated in polyelectrolytes and polymer-salt complexes for 0-100 °C. Systems in which the rate of polymer reorganization is independent of temperature display Arrhenius behavior both above and below the Tg of 35 °C. Systems in which the temperature is coupled to the rate of polymer reorganization display VTF behavior above the Tg and near Arrhenius behavior below the Tg. In all cases, the temperature is coupled to the rate of successful ion jumps. Temperature and Tg seem to have no effect on the ion density at which the cation conductivity reaches a maximum.

Original languageEnglish (US)
Pages (from-to)249-257
Number of pages9
JournalSolid State Ionics
Volume147
Issue number3-4
DOIs
StatePublished - Apr 1 2002
Event2001 Polymer Electronic Sympoiusm (PES2001) - Noorderwijkerhout, Netherlands
Duration: May 14 2001May 16 2001

Keywords

  • Dynamic bond percolation model
  • Ion conductivity
  • Monte Carlo simulations
  • Polyelectrolyte
  • Polymer electrolyte
  • Temperature dependence

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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