Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs

Abstract We prepared two types of perfluorosulfonic acid (PFSA) ionomers with Aquivion (short side chain) and Nafion (long on a Pt surface varied their water contents (2.92 ? ? 13.83) to calculate the solubility permeability O 2 in hydrated PFSA using full atomistic molecular dynamics (MD) simulations. The molecules were greater than those at same content, indicating that permeation is affected not only by diffusion coefficient but also . Notably, are more densely distributed regions where hydronium ions have lower density Pt/PFSA ionomers. Radial distribution function (RDF) analysis was performed investigate preferentially dissolve surface. results showed dissolved between hydrophilic hydrophobic ionomer. RDF provide details location evaluate influence chains different lengths. coordination number C(center)–O(O ) O(side chain)–O(O pairs higher content. Our investigation provides detailed information about properties various contents, potentially enabling design better-performing for use polymer electrolyte membrane fuel cells.