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

J. F. Snyder; Mark 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, Mark A Ratner, D. F. Shriver

Northwestern University

Research output: Contribution to journal › Article

19 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 2002

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Keywords

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

ASJC Scopus subject areas

Electrochemistry
Physical and Theoretical Chemistry
Energy Engineering and Power Technology
Materials Chemistry
Condensed Matter Physics

Cite this

Snyder, J. F., Ratner, M. A., & Shriver, D. F. (2002). Polymer electrolytes and polyelectrolytes: Monte Carlo simulations of thermal effects on conduction. Solid State Ionics, 147(3-4), 249-257. https://doi.org/10.1016/S0167-2738(02)00025-5

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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.",

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10.1016/S0167-2738(02)00025-5