Molecular dynamics simulations of Li ion and H-conduction in polymer electrolytes
D. Brandell, Uppsala University, Sweden
This chapter describes the use of molecular dynamics (MD) simulations to understand structure and transport processes in polymer electrolytes for energy storage and conversion applications. For batteries, the polymer electrolytes studied with MD techniques have generally been of poly(ethylene oxide) (PEO)-type, while the fuel cell polymer electrolytes have been perfluorosulphonic acid (PFSA) membrane materials. The MD methodology, its benefits and its limitations are explained in the chapter, together with a review of some significant MD studies of polymer electrolytes.
computational chemistry ...