Abstract
Proton transport properties in Nafion thin films have been investigated using molecular dynamics simulations to characterize the nanoscopic flow phenomena in the electrode of polymer electrolyte fuel cell. Protons transfer in the ionomer by a combination of the Vehicle mechanism and the Grotthuss mechanism. In this study, the Grotthuss mechanism is described using the anharmonic two-state empirical valence bond method to evaluate quantitative proton transport within the framework of classical molecular dynamics simulations. The electrode consists of platinum-supported carbon and ionomers, and it is well known that the wettability of supported carbon depends on materials and operating environment. Our results suggested that the wettability affects morphology of the ionomer and proton transport.
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