Role of atomic level simulation in development of batteries

Unlike modeling at other levels as described in this workshop, the role of modeling at the atomic level has its main usefulness in the selection and design of materials for high performance batteries. Recent progress in studies of transport mechanisms of lithium in polymer electrolytes are presented, which suggest new approaches to the search for electrolytes with higher conductivity. The model gives a lithium diffusion constant for lithium perchlorate in polyethylene oxide that is in rough agreement with experiment. The lithium motions associated with the diffusion are rare events of durations on the order of picoseconds separated by times of the order of nanoseconds.