(373q) Hydrated Sulfonated Syndiotactic Polystyrene Membrane for Application to Fuel Cell: Molecular Dynamics Simulation Approach

In polymer membrane fuel cell systems, the performance, especially the proton conduction is strongly depending on the nanophase-segregated structure of the hydrated polymer membrane. Our primary goal is to investigate nanophase-segregation and water/proton transport of polymer electrolyte membrane using first-principle computational methods such as quantum mechanics and molecular dynamics simulation. Once we capture the underpinning relationship, we can establish design guideline of new materials at molecular level. In this presentation, we report the hydrated sulfonated syndiotactic polystyrene membrane in comparison with Nafion and S-PEEK, focusing the effect of water content and temperature on the structure and transport properties , which could be used as a basis for new polymer membranes. This objective will create a long-standing understanding of the relationship between the architecture of the polymers and their ability to conduct protons through the membrane for a more efficient fuel cell.