Achievement

The Task Three team's research objective is to study the structure and property relationships in fuel cells. Trainee J. Clark is using ab initio molecular dynamics (AIMD) simulations and electronic structure calculations to explore the microstructure and proton dynamics in proton exchange membrane (PEM) ionomers for fuel cell application. The utilization of these techniques provides a means to investigate the roles primary hydration and side chain functionality play in proton dissociation and transfer. This molecular-level understanding of the factors that contribute to proton transport in PEMs is of vital importance in the development of novel materials for the fuel cell electrolyte.