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

doi:10.1016/j.mex.2020.100822

High performance modeling of heterogeneous SOFC electrode microstructures using the MOOSE framework: ERMINE (Electrochemical Reactions in MIcrostructural NEtworks)

MethodsX. 2020 Feb 20:7:100822. doi: 10.1016/j.mex.2020.100822. eCollection 2020.

Authors

Tim Hsu^{1

2}, Rubayyat Mahbub^{1

2}, Jerry H Mason^{3

4}, William K Epting^{1

3}, Harry W Abernathy^{4

5}, Gregory A Hackett⁴, Anthony D Rollett^{1

2}, Shawn Litster^{1

2

6}, Paul A Salvador^{1

2}

Affiliations

¹ U.S. DOE National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA.
² Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
³ U.S. DOE National Energy Technology Laboratory, 3610 Collins Ferry Road, Morgantown, WV 26505, USA.
⁴ Leidos Research Support Team, 3610 Collins Ferry Road, Morgantown, WV 26505, USA.
⁵ Leidos Research Support Team, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA.
⁶ Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.

Abstract

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.

Keywords: Electrodes; Finite element; Fuel cells; High performance computation; Microstructures.