(452d) Atomistic Simulations of Novel Proton Exchange Membranes for Fuel Cell Applications

Blend membranes of SPEEK (sulfonated poly(ether ether ketone)) and polysulfone tethered with heterocyclic bases such as benzimidazole, pyrimidine etc constitute promising alternatives to Nafion for DMFC(Direct Methanol Fuel Cell) applications.  In this talk, the results of extensive all-atom simulations of such water and methanol solvated  membranes are reported and compared with the corresponding characteristics of SPEEK and Nafion. Methanol diffusivity is found to be lower in blends. Variation of blend performance (in terms of its methanol diffusivity) is studied by changing the kind of tethered base, thus changing its basic strength. Structural characteristics such as clusters and distribution functions are analyzed to obtain insights into the diffusivities observed. Our results are consistent with earlier experimental findings, and provide additional insights into the interplay between the chemistry, structure and properties.