High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks)
Tim Hsu,
Rubayyat Mahbub,
Jerry H. Mason,
William K. Epting,
Harry W. Abernathy,
Gregory A. Hackett,
Anthony D. Rollett,
Shawn Litster,
Paul A. Salvador
Affiliations
Tim Hsu
U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA
Rubayyat Mahbub
U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA
Jerry H. Mason
U.S. DOE National Energy Technology Laboratory, 3610 Collins Ferry Road, Morgantown, WV 26505, USA; Leidos Research Support Team, 3610 Collins Ferry Road, Morgantown, WV 26505, USA
William K. Epting
U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA; U.S. DOE National Energy Technology Laboratory, 3610 Collins Ferry Road, Morgantown, WV 26505, USA
Harry W. Abernathy
Leidos Research Support Team, 3610 Collins Ferry Road, Morgantown, WV 26505, USA; Leidos Research Support Team, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA
Gregory A. Hackett
Leidos Research Support Team, 3610 Collins Ferry Road, Morgantown, WV 26505, USA
Anthony D. Rollett
U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA
Shawn Litster
U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA; Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA
Paul A. Salvador
U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA; Corresponding author at: Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Electrochemical energy devices, such as batteries and fuel cells, contain active electrode components that have highly porous, multiphase microstructures for improved performance. Predictive electrochemical models of solid oxide fuel cell (SOFC) electrode performance based on measured microstructures have been limited to small length scales, a small number of simulations, and/or relatively homogeneous microstructures. To overcome the difficulty in modeling electrochemical activity of inhomogeneous microstructures at considerable length scales, we have developed a high-throughput simulation application that operates on high-performance computing platforms. The open-source application, named Electrochemical Reactions in MIcrostructural NEtworks (ERMINE), is implemented within the MOOSE computational framework, and solves species transport coupled to both three-phase boundary and two-phase boundary electrochemical reactions. As the core component, this application is further incorporated into a high-throughput computational workflow. The main advantages of the workflow include: • Straightforward image-based volumetric meshing that conforms to complex, multi-phased microstructural features • Computation of local electrochemical fields in morphology-resolved microstructures at considerable length scales • Implementation on high performance computing platforms, leading to fast, high-throughput computations
