The role of atomic level simulation in the development of batteries was studied. The application of molecular dynamics of polymer electrolytes based on polythylene oxide was also discussed. The purpose of the study was to understand the mechanism of lithium transport in polyethylene oxide and the ionic conductivity of the electrolyte for practical lithium polymer batteries.
Bibliographical noteFunding Information:
This work was supported by the US Department of Energy, Division of Chemical Sciences, Office of Basic Energy Sciences, under grant DEFGO2-93ER14376, and by the Minnesota Supercomputing Institute. We wish to thank Larry Curtiss for providing force field potentials for our molecular dynamics models, John Kerr for discussions of polymer design for improved conductivity and Art Voter for discussions of his parallel replica method.
- First principles
- Microscopic modeling