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

Abstract

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.