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arXiv · 2010.08778

Modeling electrochemical systems with weakly imposed Dirichlet boundary conditions

Sungu Kim·Makrand A. Khanwale·Robbyn K. Anand·Baskar Ganapathysubramanian
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Abstract

Finite element modeling of charged species transport has enabled analysis, design, and optimization of a diverse array of electrochemical and electrokinetic devices. These systems are represented by the Poisson-Nernst-Planck equations coupled with the Navier-Stokes equation, with a key quantity of interest being the current at the system boundaries. Accurately computing the current flux is challenging due to the small critical dimension of the boundary layers (small Debye layer) that require fine mesh resolution at the boundaries. We resolve this challenge by using the Dirichlet-to-Neumanntransformation to weakly impose the Dirichlet conditions for the Poisson-Nernst-Planck equations. The results obtained with weakly imposed Dirichlet boundary conditions showed excellent agreement with those obtained when conventional boundary conditions with highly resolved mesh we reemployed. Furthermore, the calculated current flux showed faster mesh convergence using weakly imposed conditions compared to the conventionally imposed Dirichlet boundary conditions. We illustrate the approach on canonical 3D problems that otherwise would have been computationally intractable to solve accurately. This approach substantially reduces the computational cost of model-ing electrochemical systems.

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Sungu Kim, Makrand A. Khanwale, Robbyn K. Anand, Baskar Ganapathysubramanian. 2021-08-22. Modeling electrochemical systems with weakly imposed Dirichlet boundary conditions. https://doi.org/10.1016/j.finel.2022.103749

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