Digital Twin for Porous Electrodes in Redox Flow Batteries

TL;DR

This paper develops a detailed 3D digital twin model of porous electrodes in redox flow batteries, using direct numerical simulation of flow and electrochemical reactions, validated experimentally, and introduces novel techniques for faster convergence and a new figure of merit.

Contribution

The work presents a comprehensive, validated digital twin for porous electrodes, including innovative methods for rapid simulation and a new electrode utilization metric.

Findings

Validated the model against experimental data.

Introduced iterative upsampling and model refinement techniques.

Proposed a new figure of merit, $U_{mt}$, for electrode utilization.

Abstract

Porous electrodes are a vital component of redox flow batteries, fuel cells and electrolyzers. We present a 3D digital twin for a porous electrode by direct numerical solution of the governing Navier-Stokes and Nernst-Planck equations for incompressible flow and electrochemical mass transport with Butler-Volmer reaction kinetics. We demonstrate our method by simulating a laboratory sized system at a sub-fiber scale of $1.25 {\mu}m$ using a single workstation. We establish convergence and the consistency of mesh refined lattices, and review an experimental validation of our model. We show the efficacy of two novel techniques to speed convergence to steady state, iterative upsampling and model refinement. We prove that the state of charge ($s$) at steady state can be formulated as the solution to a single PDE in $s$ with a Dirichlet boundary condition, and introduce a novel figure of merit $U_{\text{mt}}$, the utilization of an electrode geometry at the mass transport limit, both of which can be rapidly simulated with explicit methods from a given fluid velocity field. All of our code is highly performant, parallelizable, open source C++ that is published with this work and compatible with the largest modern scientific supercomputers available today.