Numerical simulation

Numerical simulation is commonly employed in electrochemistry to help elucidate reaction mechanisms and kinetics in electrochemical systems. It additionally provides the advantage of acquiring usable data for experimentally challenging conditions or for accelerated testing. The Nernst-Planck equation is used to describe the mass transport of species. It functions as an extension of Fick’s diffusion equations to account for migration in an electric field, relevant in corrosion and batteries, and convection which dominates in flow systems.
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The commonly-used finite element method works by dividing a geometry into a mesh of finite elements and calculating concentrations and fluxes between the boxes based on the equations and boundary conditions imposed on the system. 
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Our group uses COMSOL Multiphysics® for numerical simulation to complement our electrochemical experiments. We routinely employ simulation in our corrosion research to help analyze experimental data in the form of potentiodynamic polarizations curves or SECM approach curves and images. We have built simulations for electrogenerated chemiluminescence, turbulent flow systems and SECM measurements on porous films. Our group has interest in using optimisation techniques such as non-linear least-squares to automatically control some simulation parameters.
Featured group publications
  1. Grandy, L.; Lacasse, R.; Adsetts, J.; Hitz, C.; Chhin, D.; Mauzeroll, J. Observation of natural convection and particle ejection from stainless steel single pits. Corrosion Science. 2024. 241, 112518
  2. Leslie, N.; Mena-Morcillo, E.; Morel, A.; Mauzeroll, J. General Method for Fitting Kinetics from the SECM Images of Reactive Sites on Flat Surfaces. Analytical Chemistry. 2024. 96, 27, 10877-10885
  3. Zhou, H.; Chhin, D.; Morel, A.; Gallant, D.; Mauzeroll, J. Potentiodynamic polarization curves of AA7075 at high scan rates interpreted using the high field model. npj Materials Degradation 2022, 6.