Mesoscopic morphology of proton-conducting polyelectrolyte membranes of nafion® type: A self-consistent mean field simulation

Summary: A SCMF simulation is presented for a coarse-grained model of Nafion®. Based on a number of simplifying assumptions, this study predicts distinct morphological changes in the material upon alteration of temperature and water content. We found that the hydration level corresponding to the microphase segregation depends on the temperature of the system. Spherical clusters constituting the hydrophilic microphase of the membrane at relatively low water content (but above the transition point) grow in size, coalesce and form a network of channels responsible for the ionic transport at higher hydration levels. This hydrophilic phase is shielded from the hydrophobic matrix by the sidechains of Nafion®, their end-groups being turned towards the water clusters. The results obtained are similar to those reported from dissipative particle dynamics studies and support the “cluster-network” model for the low hydration levels and the “sponge” model at higher hydration levels. The simulation approach chosen proved to be effective for the mesoscopic structure analysis of the heterogeneous polymeric material. Schematic representation of the structure of Nafion®-water blends.