A Versatile Multi-Scale Framework for Transient Simulations of Solid Oxide Cells and Stack Modules Integrated in DETCHEM

This paper presents the comprehensive multi-scale modeling framework integrated in the DETCHEM detailed chemistry software package, designed for the transient simulation of solid oxide cells (SOC), including button cells, planar repeating units, and stack modules. The framework uses a hierarchical approach, enabling calibration with button cell experiments and subsequent application to larger systems. Key features of the model include transient 1D simulations for generating electrochemical impedance spectra (EIS), spatially resolved mass and charge transport models for microstructure optimization, 2D mass and heat transport for planar cell simulations and a 3D homogenized model for performance analysis of SOC stack modules. Additionally, the model incorporates a thermocatalytic chemistry module to simulate the decomposition of a variety of fuels and an internal manifold model to study flow maldistribution in SOC stacks. The framework’s versatility is demonstrated through case studies, including the calibration and validation of a co-electrolysis cell model using experimental EIS and polarization curves, transient simulations of ammonia-fed repeating units, and the evaluation of flow maldistribution effects in a stack module.