Simulation studies of polymer electrolytes for battery applications

摘要

We report modeling studies of polyethylene oxide which are carried out with the goal of elucidating the mechanism of ion conduction in the temperature range of interest to battery applications. We review our previous work in which the amorphous regions of the polymer between its glass and melting temperatures is modeled by a moecular dynamics algorithm in which the model system is polymerized from a model monomeric liquid. We describe new work in which the hydrogen centers are added to the model in order to permit comparison with recent neutron work. We compare our simulations of fequency dependent conductivity with experiment and end with a brief discussion of possibilities for improved conductivity which our current understanding suggests.