Molecular dynamics simulation of temperture effect on diffusion process of water and proton in proton exchange membrane

A molecular dynamics calculation model for the Nafion 117 membrane was constructed with the Materials Studio (MS) software platform to study its micro-structure and transport properties. From the calculation model, cell structure of the Nafion 117 membrane with different water content at 300 K and 353 K was obtained, respectively, and the predicted density values of simulated cell are in good agreement with the experimental data. Moreover, temperature has a significant effect on the diffusion coefficients of both water molecules and hydrogen ions. At the same temperature, the predicted diffusion coefficients of both water molecules and hydrogen ions increase with the water content, and at the same water content, the predicted diffusion coefficients of both water molecules and hydrogen ions increase with the temperature.