Modeling for success

Pacific Northwest National Laboratory's unique approach to computational modeling with solid oxide fuel cells combines computational chemistry codes, computational fluid dynamics and computational mechanics. It allows PNNL researchers to study not only the electrochemical reactions in fuel cells, but also how the electrochemical reactions interact with fuel cell design.

Computational modeling is used with fuel cell development both on a global level and on the microstructure level. "The success of fuel cell programs relies on the big picture, but we also try out things to tailor the microstructure and get the behavior we need," said Moe Khaleel, who manages the computer modeling team working on fuel cells at the Laboratory. "On the global level, we look at what electrochemical reactions happen, where and at what level. From this we can design manifolds, channel heights, materials and smooth things out so we have a more reliable fuel cell system."

Using system-level modeling, PNNL researchers also predict overall system performance and evaluate controllers for the various components in the fuel cell system. They test operating conditions to improve fuel usage to make sure that the fuel cell is using as much hydrogen as possible and to yield steady electrical output during all phases of operational cycles.

Researchers also look at the fuel cell's anode, cathode and triple-phase boundary using electrochemical analysis tools to optimize microstructure performance.