Modeling and simulation of Li-ion conduction in poly(ethylene oxide)

L. Gitelman, M. Israeli, A. Averbuch, M. Nathan, Z. Schuss, D. Golodnitsky

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Polyethylene oxide (PEO) containing a lithium salt (e.g., LiI) serves as a solid polymer electrolyte (SPE) in thin-film batteries and its ionic conductivity is a key parameter of their performance. We model and simulate Li+ ion conduction in a single PEO molecule. Our simplified stochastic model of ionic motion is based on an analogy between protein channels of biological membranes that conduct Na+, K+, and other ions, and the PEO helical chain that conducts Li+ ions. In contrast with protein channels and salt solutions, the PEO is both the channel and the solvent for the lithium salt (e.g., LiI). The mobile ions are treated as charged spherical Brownian particles. We simulate Smoluchowski dynamics in channels with a radius of ca. 0.1 nm and study the effect of stretching and temperature on ion conductivity. We assume that each helix (molecule) forms a random angle with the axis between these electrodes and the polymeric film is composed of many uniformly distributed oriented boxes that include molecules with the same direction. We further assume that mechanical stretching aligns the molecular structures in each box along the axis of stretching (intra-box alignment). Our model thus predicts the PEO conductivity as a function of the stretching, the salt concentration and the temperature. The computed enhancement of the ionic conductivity in the stretch direction is in good agreement with experimental results. The simulation results are also in qualitative agreement with recent theoretical and experimental results.

Original languageEnglish
Pages (from-to)1162-1175
Number of pages14
JournalJournal of Computational Physics
Volume227
Issue number2
DOIs
StatePublished - 10 Dec 2007
Externally publishedYes

Bibliographical note

Funding Information:
The first four authors were supported by a Grant 2004403 from the US–Israel Binational Science Foundation.

Keywords

  • Brownian particles
  • Conduction in a single PEO molecule
  • PEO conductivity
  • Smoluchowski dynamics
  • Thin-film batteries

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