Electrochemical transport modelling and open-source simulation of pore-scale solid-liquid systems

TL;DR

This paper introduces a versatile open-source simulation framework for modeling complex electrokinetic flows involving multiple species, domains, and reactions, validated through various 1D, 2D, and 3D test cases.

Contribution

It presents a multi-domain, multi-species electrokinetic flow model with finite-volume solvers capable of handling complex geometries and reactions, advancing flexible simulation tools in electrochemistry.

Findings

Validated solver with verification cases

Successfully modeled flows in porous structures

Demonstrated multi-dimensional capabilities

Abstract

The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are microscopic, non-linear, and often involve multiple domains. Therefore often model assumptions and several numerical approximations are introduced to simplify the solution. In this work, we present a multi-domain multi-species electrokinetic flow model including complex interface and bulk reactions. After a dimensional analysis and an overview of some limiting regimes, we present a set of general purpose finite-volume solvers, based on \of, capable of describing an arbitrary number of electrochemical species over multiple interacting (solid or fluid) domains \cite{spnpfoam}. We provide verification of the computational approach for several cases involving electrokinetic flows, reactions between species, and complex geometries. We first present three one-dimensional verification test cases, and then show the capability of the solver to tackle two- and three-dimensional electrically driven flows and ionic transport in random porous structures. The purpose of this work is to lay the foundation for a general-purpose open-source flexible modelling tool for problems in electrochemistry and electrokinetics at different scales.