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

Barnett, Robert; Municchi, Federico; King, John; Icardi, Matteo

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 involving 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 OpenFOAM® , capable of describing an arbitrary number of electrochemical species over multiple interacting (solid or fluid) domains (Icardi and Barnett in F Municchi spnpFoam, 2021. https://doi.org/10.5281/zenodo.4973896). We provide a 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 of a general-purpose open-source flexible modelling tool for problems in electrochemistry and electrokinetics at different scales.

Citation

Barnett, R., Municchi, F., King, J., & Icardi, M. (2023). Electrochemical transport modelling and open-source simulation of pore-scale solid–liquid systems. Engineering with Computers, 39(6), 4129-4152. https://doi.org/10.1007/s00366-023-01828-5

• Journal Article Type: Article
• Acceptance Date: Apr 19, 2023
• Online Publication Date: Sep 26, 2023
• Publication Date: Sep 26, 2023
• Deposit Date: Oct 2, 2023
• Publicly Available Date: Oct 20, 2023
• Journal: Engineering with Computers
• Print ISSN: 0177-0667
• Electronic ISSN: 1435-5663
• Publisher: Springer Verlag
• Peer Reviewed: Peer Reviewed
• Volume: 39
• Issue: 6
• Pages: 4129-4152
• DOI: https://doi.org/10.1007/s00366-023-01828-5
• Keywords: Electrochemical modelling · Stokes-Poisson-Nernst-Planck · OpenFOAM · Porous media · Fluid-solid systems
• Public URL: https://nottingham-repository.worktribe.com/output/25395332
• Additional Information: Received: 27 December 2022; Accepted: 19 April 2023; First Online: 26 September 2023; : ; : The authors declare that they have no conflicts of interest. MI and RB have been supported by the University of Nottingham Impact Acceleration Award.