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

摘要

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: