A particle dynamic simulation for morphological aspects of proton exchange membranes

Abstract

The morphological characteristics of proton exchange membranes were estimated using coarse-grained beads in a dissipation particle dynamics simulation. We enlarged the time and sizes of the simulation above the micro-scale, resulting in stable particle diffusivity during simulation. Two membranes, a well known material (perfluorosulfonic acid, PFSA) and a recently developed material, disulfonated poly(arylene ether sulfone), were used in this study. The simulated cells reached an equilibrium state after time scales of 500 (DPD units), then demonstrated a microphase segregation suggested by many researchers over the last decade. We compared the structures of the as-hydrated membrane with the cluster network model by Gierke, the cluster channel network model by Kreuer and the modified cluster network model by Newman. The simulation results correspond well with experimental atomic force microscopy (AFM) data as well as various suggested physical models at different simulation conditions.