0820518_Taylor_i

1. Simulation of Proton Transport in PEM Fuel CellsCraig P. Taylor, Colorado School of Mines, DMR 0820518 The complexity of polymer electrolytes has constrained theoretical attempts to model these systems. Classical molecular dynamics (MD) simulations cannot study proton transfer, while ab initio techniques are too expensive. We are using multistate empirical valence bond theory (MS-EVB) as a novel approach to study proton transfer within PFSA membranes. With MS-EVB, accurate calculation of the potential energy surface of proton transfer is enabled at time and length scales that cannot be achieved by any other methods. We are able to extract macroscopic transport properties such as diffusion constants and conductivity that may be tested by experimental measurements.