Modeling and simulation of Li-ion conduction in poly(ethylene oxide)
In most solid state lithium-ion batteries a thin layer solid polymer electrolyte (SPE) is sandwiched between two electrodes and the ionic conductivity of SPE is a key parameter of the batteries' performance. A classical example of SPE is polyethylene oxide (PEO). Pure PEO in room temperature has an extended helical structure which is bent many times. The incorporation of salt into the polymer reduces the freedom of polymer-chain motion. It has been known that cation transport occurs primarily along the helical axes and thus stretching films of Li-PEO complexes results in enhancement of the DC along the stretch direction. Ion transport can be modelled at different level of resolution: as interaction between individual ions modelled by a large number of ordinary differential equations coupled to Poisson's equation, at the Brownian resolution and as a continuum level. The authors model and simulate \(\text{Li}^{+}\) ion conduction in a single PEO molecule at the Brownian level, where ions are treated as charged spherical Brownian particles. The model is based on analogy between protein channels that conduct ions and the PEO helical chain conducting \(\text{Li}^{+}\). It is assumed that each helix forms a random angle with the axis between the electrodes and that the polymeric film is composed of many uniformly distributed oriented boxes that include molecules with the same direction. In this model the mechanical stretching aligns the molecular structure along the axis of stretching. The model predicts the PEO conductivity as a function of stretching, the salt concentration and the temperature and simulations based on this model are in good agreement with experimental results.
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