Modeling of water-free and water containing solid polyelectrolytes

Abstract

Atomistic molecular modeling was used to construct water-free and water-containing polymer electrolyte materials consisting of poly(ethylene oxide) (PEO), poly(ethylene oxide) with sulfonic acid anion end groups (PEO sulfonic acid anion) and cations. The coordination and the diffusion of the ions and water was studied and compared with experimental results of similar systems and the simulated results of a system containing only PEO sulfonic acid anion and cations in water. The coordination found in the systems was largely in accordance with the experimental results. The influence of the PEO and water concentration of the system on the coordination is discussed. The systems were not conducting, which also applies to similar real water-free materials. The good correlation between the experimental and simulated results shows, that the model may give atomistic information for evaluating new polyelectrolyte materials.