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

Robert BarnettFederico MunicchiJohn KingMatteo Icardi
Dec 2022
摘要
The modelling of electrokinetic flows is a critical aspect spanning manyindustrial applications and research fields. This has introduced great demandin flexible numerical solvers to describe these flows. The underlying phenomenais microscopic, non-linear, and often involving multiple domains. Thereforeoften model assumptions and several numerical approximations are introduced tosimplify the solution. In this work we present a multi-domain multi-specieselectrokinetic flow model including complex interface and bulk reactions. Aftera dimensional analysis and an overview of some limiting regimes, we present aset of general-purpose finite-volume solvers, based on OpenFOAM(R), capable ofdescribing an arbitrary number of electrochemical species over multipleinteracting (solid or fluid) domains. We provide a verification of thecomputational approach for several cases involving electrokinetic flows,reactions between species, and complex geometries. We first present threeone-dimensional verification test-cases for single- and multi-domain cases andthen show the capability of the solver to tackle two- and three-dimensionalelectrically driven flows and ionic transport in random porous structures. Thepurpose of this work is to lay the foundation of a general-purpose open-sourceflexible modelling tool for problems in electrochemistry and electrokinetics atdifferent scales.
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