Symposium 15
Physical Modeling and Simulation of Electrochemical Processes in Fuel Cells

Sponsoring Division: Division 3, Electrochemical Energy Conversion and Storage

Fuel cells have attracted much attention and research efforts due to their potential as clean and silent power sources for many applications: traction of vehicles, portable devices, and stationary production of electricity. This has resulted in tremendous technological progress. However, in order to be competitive in the most attractive markets, the fuel cell technologies need further improvement, particularly in terms of cost, reliability and durability. Fuel cells are usually complex multi-scale and multi-physics electrochemical reactors: because of the strong coupling between different physicochemical phenomena, interpretation of experimental observations is difficult, and analysis through physical modeling becomes crucial in order to establish microstructure-performance relationships, to elucidate the dominating electrochemical mechanisms, and to help improving both fuel cell electrochemical performance and durability. This symposium will focus on fundamental understanding of the electrochemical mechanisms and the physical modeling of structure and properties of complex media in fuel cells, including (but not restricted to) Polymer Electrolyte (PEFC) and Solid Oxide (SOFC) fuel cells. In particular, the symposium emphasizes the relevant physico-chemical and electrochemical processes, as well as non-linear operation of the cell as a whole. This Symposium can be extended to Electrolyser Cells modeling. Organized through several sessions, we are soliciting contributions on modeling-based diagnostics, and advanced design of materials and cells that will provide a balanced topical view on recent progress and the pertinent challenges. The outmost premises are that fuel cells could be markedly improved, in spite of proven demonstrations of fuel cell powered vehicles and devices in recent years.

Topics will include:
- Fundamentals of electrocatalytic phenomena in fuel cell environments: elementary pathways, double-layer and solvation effects
- Nanostructure-activity-stability relationships and influence of the electrocatalyst support and the electrolyte
- Prediction of experimental observables (e.g. CV, EIS...) from atomic-scale and relevant elementary kinetic modeling
- Modeling-based prediction of fuel cell components transport properties: water, reactants and charge transfers in electrode, diffusion and electrolyte media
- Modeling of materials degradation phenomena (e.g. catalyst support corrosion, catalyst oxidation/ripening, membrane degradation...)
- Modeling of materials thermo-mechanical stresses
- Modeling of materials poisoning (e.g. PEFC catalyst CO poisoning...) and extreme working conditions (e.g. PEFC cold start...)
- Electrode and cell level modeling: transport and transfer phenomena, electrode performance and durability optimisation
- Stack and system level modeling: mass and heat transfer, design optimisation
- System dynamics and control approaches : non-linear behaviour of fuel cell potential
- Nano-meso scale statistical computational methods of fuel cell materials including DFT, MD, coarse grained MD and meso-dynamics
- Mean-field and Monte-Carlo methods
- Computational Fluid Dynamics (CFD) methods
- Direct Numerical Simulation (DNS) methods
- Multi-scale methods: hybrid Monte-Carlo-CFD, model reduction and upscaling techniques
Contributions on experimental validation techniques will also be appreciated: in-situ chemical, electrical and microstructural characterization, imaging techniques and spectroelectrochemistry, model experiments for determination of model parameters

Symposium organizers
Alejandro A. Franco, (Coordinator) CEA, Grenoble, France
alejandro.franco@cea.fr
Kourosh Malek, NRC-IFCI, Vancouver, Canada
kourosh.malek@nrc-cnrc.gc.ca
Yann Bultel, Clarkson University, Potsdam, USA
yann.bultel@lepmi.inpg.fr
Elzbieta Frackowiak, University of Muenster, Germany
elzbieta.frackowiak@put.poznan.pl