Modeling and simulation of Li-ion conduction in poly(ethylene oxide)
- Faculty of Applied Mathematics, Technion, Haifa 32000 (Israel)
- Faculty of Computer Science, Technion, Haifa 32000 (Israel)
- School of Electrical Engineering, Tel Aviv University, Tel Aviv 69978 (Israel)
- School of Mathematical Sciences, Department of Applied Mathematics, Tel Aviv University, Tel Aviv 69978 (Israel)
- School of Chemistry, Tel Aviv University, Tel Aviv 69978 (Israel)
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{sup +} 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{sup +}, K{sup +}, and other ions, and the PEO helical chain that conducts Li{sup +} 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.
- OSTI ID:
- 21028297
- Journal Information:
- Journal of Computational Physics, Vol. 227, Issue 2; Other Information: DOI: 10.1016/j.jcp.2007.08.033; PII: S0021-9991(07)00386-5; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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