Nanophase-segregated Structures and Transport in Aquivion Membrane for Polymer Electrolyte Membrane Fuel Cell

In this study, molecular dynamic simulation method is employed to investigate the structure and transport properties of polymer membrane (Aquivion) consisting of perfluorinated polymers with short side chain in comparison to Nafion. From experimental and computational work, there is a general consensus that the favored properties of polymer electrolyte membrane (PEM) system are a result of nano-phase segregation of hydrophilic clusters in a hydrophobic matrix. Aquivion has a similar chemical structure to Nafion with hydrophobic backbone and hydrophilic sulfonate group. By performing MD simulations of Aquivion and Nafion under the same conditions such as temperature and water content, we compared the nanophase-segregation, transport of water and proton, local structures in water phase, and solvation of sulfonate and hydronium.