Effect of Temperature on Nanophase-segregation and Transport in Polysulfone-Based Anion Exchange Membrane Fuel Cell: Molecular Dynamics Simulation Approach

The effect of temperature on hydrated polysulfone-based anion exchange membrane is studied using molecular dynamics. Various temperature conditions such as 313K, 353 K and 393K with two different water contents (10 wt {\%} and 20 wt {\%}) are simulated. From the viewpoint of structure-property relationship, we scrutinize the change in the nanophase-segregated structure of membrane and transport of anionic charge carrier (hydroxide) as a function of temperature. Since it is well known that the anion transport is less than the proton transport, we attempt to pursue a fundamental understanding of the difference between anion transport and proton transport. For this purpose, we simulate the polysulfone-based proton exchange membrane that has the same molecular structure and molecular weight. By analyzing the pair-correlation of charge carriers, we observe the correlation among hydroxides is much stronger than that among hydroniums. The extent of nanophase-segregation is also analyzed using structure factor profile.