Modeling Studies on Proton Transfer Processes in Polymer Electrolyte

초록

Structural characteristics of polymer electrolytes with Nafionic skeletons, (1) where n = n = m = 1 ~ 10, and the proton transfers between R-groups attached to the polymeric backbones are inverstigatedtheoretically by using the ab initio, density functional theory and molecular dynamics simulation. In this work, three R-groups, P=-SO3H, -PO3H and -CO2H, are chosen as acid groups in order to comparethe effercts of structues and acidities in the proton transfers. This could be a good model system corresponding to fuel cell systems actig at high temperatures with small water content