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

J. F. Snyder; M. A. Ratner; D. F. Shriver

doi:10.1016/S0167-2738(02)00025-5

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

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

Northwestern University

Research output: Contribution to journal › Conference article › peer-review

20 Citations (Scopus)

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 T_g of 35 °C. Systems in which the temperature is coupled to the rate of polymer reorganization display VTF behavior above the T_g and near Arrhenius behavior below the T_g. In all cases, the temperature is coupled to the rate of successful ion jumps. Temperature and T_g seem to have no effect on the ion density at which the cation conductivity reaches a maximum.

Original language	English
Pages (from-to)	249-257
Number of pages	9
Journal	Solid State Ionics
Volume	147
Issue number	3-4
DOIs	https://doi.org/10.1016/S0167-2738(02)00025-5
Publication status	Published - Apr 1 2002
Event	2001 Polymer Electronic Sympoiusm (PES2001) - Noorderwijkerhout, Netherlands Duration: May 14 2001 → May 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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title = "Polymer electrolytes and polyelectrolytes: Monte Carlo simulations of thermal effects on conduction",

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.",

keywords = "Dynamic bond percolation model, Ion conductivity, Monte Carlo simulations, Polyelectrolyte, Polymer electrolyte, Temperature dependence",

author = "Snyder, {J. F.} and Ratner, {M. A.} and Shriver, {D. F.}",

year = "2002",

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doi = "10.1016/S0167-2738(02)00025-5",

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note = "2001 Polymer Electronic Sympoiusm (PES2001) ; Conference date: 14-05-2001 Through 16-05-2001",

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TY - JOUR

T1 - Polymer electrolytes and polyelectrolytes

T2 - 2001 Polymer Electronic Sympoiusm (PES2001)

AU - Snyder, J. F.

AU - Ratner, M. A.

AU - Shriver, D. F.

PY - 2002/4/1

Y1 - 2002/4/1

N2 - 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.

AB - 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.

KW - Dynamic bond percolation model

KW - Ion conductivity

KW - Monte Carlo simulations

KW - Polyelectrolyte

KW - Polymer electrolyte

KW - Temperature dependence

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JF - Solid State Ionics

SN - 0167-2738

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