Molecular Study of Nonequilibrium Transport Mechanism for Proton and Water in Porous Proton Exchange Membranes

The transport process of proton and water through a porous exchange membrane (PEM) under pressure difference is significant to fuel cell performance. Nonequilibrium molecular dynamics simulations were conducted investigate the diffusion mechanisms hydronium ions molecules differences. Here, different driving forces (0.15 kcal/(mol·Å)–0.45 kcal/(mol·Å)) applied as they transported Nafion 117 at temperatures between 300 K 350 K. Results indicated that coefficient was larger than drops due lower weight activation energy (20.25 kJ/mol). Hydronium formed stronger hydrogen bonds with sulfonic acid groups molecules, which resulted in higher for (21.15 conductivity rose increase difference. Moreover, positively correlated temperature. This because kinetic increased pore size enlarged high temperatures. In addition, bond groups/water accelerated elevated temperatures, further promoted transfer.