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

• Published in: Solid state ionics Vol. 147; no. 3; pp. 249 - 257
• Main Authors: Snyder, J.F., Ratner, M.A., Shriver, D.F.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01.04.2002; Elsevier Science
• Subjects: Applied sciences; Dynamic bond percolation model; Electrical, magnetic and optical properties; Exact sciences and technology; Ion conductivity; Monte Carlo simulations; Organic polymers; Physicochemistry of polymers; Polyelectrolyte; Polymer electrolyte; Properties and characterization; Temperature dependence; Polyelectrolyte; Dynamic bond percolation model; Temperature dependence; Polymer electrolyte; Monte Carlo simulations; Ion conductivity; Monte Carlo method; Transport properties; Electrical properties; Computer simulation; Ionic conductivity; Temperature effect; Polymer solid electrolyte; Theoretical study; Ion transport
• ISSN: 0167-2738; 1872-7689
• DOI: 10.1016/S0167-2738(02)00025-5

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.