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A computer simulation study of ionic conductivity in polymer electrolytes

Aninda Jiban Bhattacharyya·T. R. Middya·S. Tarafdar
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Abstract

In this paper we present a computer simulation study of ionic conductivity in solid polymeric electrolytes. The multiphase nature of the material is taken into account. The polymer is represented by a regular lattice whose sites represent either crystalline or amorphous regions with the charge carrier performing a random walk. Different waiting times are assigned to sites corresponding to the different phases. A random walk (RW) is used to calculate the conductivity through the Nernst-Einstein relation. Our walk algorithm takes into account the reorganisation of the different phases over time scales comparable to time scales for the conduction process. This is a characteristic feature of the polymer network. The qualitative nature of the variation of conductivity with salt concentration agrees with the experimental values for PEO-NH$_{4}$I and PEO-NH$_{4}$SCN. The average jump distance estimated from our work is consistent with the reported bond lengths for such polymers.

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Aninda Jiban Bhattacharyya, T. R. Middya, S. Tarafdar. 1997-10-21. A computer simulation study of ionic conductivity in polymer electrolytes. https://arxiv.org/abs/cond-mat/9710214

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