Simulation of battery components and interfaces on the atomic scale: examples of what we can learn

In the lithium polymer advanced battery program, the stated target of 10−3 (Ω cm)−1 for polymer electrolytes at room temperatures is, to our knowledge, not attained by any of the polymer electrolytes in current use in prototypes, without adding plasticizers [F. Gray, Solid Polymer Electrolytes, VCH, New York, 1991, 108–111] or raising the temperature. In the program on which progress is reported here, we are trying to elucidate the mechanism of ion transport in one of the prototype electrolytes, in the expectation that a better understanding will reveal promising directions for the solution of this engineering problem. We are also beginning studies of the polymer–cathode interface.