SINOPSIS

Nanoscale transport phenomena in a membrane electrode assembly (MEA) of polymer electrolyte fuel cell (PEFC) is analyzed by large scale molecular dynamics (MD) simulations. Especially, the transport phenomena of proton in polymer electrolyte membrane (PEM) which has highly anisotropic water structures, oxygen permeability, oxygen scattering and proton diffusivity of ionomer in catalyst layer (CL), and scattering of oxygen molecule on ionomer were simulated, and nanoscale transport characteristics were analyzed in detail to achieve the design of new concept of MEA for next generation PEFC.