LE, Tien Dung; LASSEUX, Didier

doi:10.1016/j.mex.2022.101655

Institut de Mécanique et d'Ingénierie [I2M]

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Article de revue

Ce document a été publié dans

MethodsX. 2022-01-01, vol. 9, p. 101655

Résumé en anglais

Modeling of diffusion/enzymatic reaction in porous electrodes operating in direct electron transfer mode is developed. The solution at the pore-scale is extremely cumbersome due to the complex geometry of the porous material. The upscaled model is much easier to solve, while keeping the essential of the physico-chemical behavior. The method to carry out the solution can be described as follows • The effective diffusion coefficient involved in the macroscopic equations is accurately computed by solving a closure problem in a representative elementary volume. • Electrochemical parameters are identified by a direct resolution of the macroscopic model solved with a COMSOL Multiphysics code coupled to a curve fit procedure carried out on voltammetry experimental results using a Matlab code. Electrodes with different thicknesses may be considered in the fitting procedure to improve accuracy. An alternative use of the COMSOL Multiphysics code is to predict the electrode behavior and further optimize its design, if all the electrochemical parameters are identified. • To validate the upscaled model, the pore scale model may be solved with direct numerical simulations carried out in a 3D microstructure using another COMSOL Multiphysics code to compare with the solution of the upscaled model in the 1D-reduced geometry.< Réduire

Mots clés en anglais

Enzymatic porous electrode

Direct electron transfer

Upscaled model

Parameters identification

URI

https://oskar-bordeaux.fr/handle/20.500.12278/139892

DOI

http://dx.doi.org/10.1016/j.mex.2022.101655

Lien vers les données de la recherche

https://doi.org/10.1016/j.mex.2022.101655

Project ANR

Modélisation d'électrodes poreuses pour leur conception optimisée - ANR-17-CE08-0005

Unités de recherche

Institut de Mécanique et d’Ingénierie de Bordeaux (I2M) - UMR 5295

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Numerical tools for the simulation of enzymatic bio porous-electrodes operating in DET mode