Abstract
In this paper, we report large-scale molecular dynamics (MD) simulations to analyze nanoscale flow phenomena in Polymer Electrolyte Fuel Cells (PEFC). In particular, transport phenomena of proton and water in a polymer electrolyte membrane (PEM) and oxygen permeability of ionomers in a catalyst layer (CL) were simulated and their characteristics are discussed. In the analysis of proton transfer in a PEM, the diffusion coefficients obtained by this simulation were consistent with the experimental data. In the analysis of oxygen permeability of ionomers, the dependence of water content on the permeability was estimated and the difference between ionomer and bulk membrane was clarified.
