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 language | English |
|---|---|
| Pages (from-to) | 249-257 |
| Number of pages | 9 |
| Journal | Solid State Ionics |
| Volume | 147 |
| Issue number | 3-4 |
| DOIs | |
| 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
Polymer electrolytes and polyelectrolytes : Monte Carlo simulations of thermal effects on conduction. / Snyder, J. F.; Ratner, Mark A; Shriver, D. F.
In: Solid State Ionics, Vol. 147, No. 3-4, 04.2002, p. 249-257.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Polymer electrolytes and polyelectrolytes
T2 - Monte Carlo simulations of thermal effects on conduction
AU - Snyder, J. F.
AU - Ratner, Mark A
AU - Shriver, D. F.
PY - 2002/4
Y1 - 2002/4
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
UR - http://www.scopus.com/inward/record.url?scp=0036533838&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036533838&partnerID=8YFLogxK
U2 - 10.1016/S0167-2738(02)00025-5
DO - 10.1016/S0167-2738(02)00025-5
M3 - Article
AN - SCOPUS:0036533838
VL - 147
SP - 249
EP - 257
JO - Solid State Ionics
JF - Solid State Ionics
SN - 0167-2738
IS - 3-4
ER -