The temperature effect on the diffusion processes of water and proton in the proton exchange membrane using molecular dynamics simulation

A molecular dynamics calculation model for the Nafion 117 membrane is constructed by Materials Studio (MS) software platform to study its transport properties. Cell structures of different water content of Nafion 117 membrane at 300 K and 353 K are obtained, respectively, and the predicted density values of simulated cell are in good agreement with available experimental data. It is found that 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.