Molecular dynamics simulations of modified PEEK polymeric membrane for fuel cell application

In this study, we synthesize a novel poly(ether ether ketone) (PEEK) polymer with sulfonic acid and ammonium moiety, and then tested the properties of the polymeric membrane for fuel cell applications. Furthermore, we investigate the effect of the functional groups on the hydronium and hydroxide ions in hydrated PEEK using molecular dynamics simulations using the COMPASS force field. The amount of functional group is controlled to be from 0 to 40 mol% in both the simulation and experimental processes. The ion diffusivity of the PEEK membranes increases with increasing amounts of functional groups and water molecules. Furthermore, when a large amount of water is added to the simulated cell, the polymer density of the functional group is reduced due to the salvation effect of water. According to the diffusion coefficient results, the simulation data are in good agreement with the experimental ion conductivity.