Publication: Bridging scales to model reactive diffusive transport in porous media
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2020-01
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IOP Science
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Abstract
Two novel scale-bridging algorithms to model reaction-diffusion transport in porous media are presented. The algorithms are based on direct numerical simulations and couple the information of a micro-scale model, which accounts for the large field of view provided by micro X-ray computed tomography (X-ray CT), and a nano-scale model, which locally resolves transport in the fine structure extracted from nano X-ray CT. The micro-scale model is discretized in the through-plane direction into a 1D grid, where effective properties and internal boundaries are determined based on the results from the nano-scale model. The validated algorithms are used to examine transport of oxygen in precious group metal-free electrodes considering both zero- and first-order kinetics. Unlike conventional methods, the results show that the effective diffusivity is not a passive property but increases in regions where the reaction-rate coefficient is large. The proposed algorithms account for the multiscale coupling of reaction-diffusion transport and material microstructure, thus improving the predictions compared to conventional methods.
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This paper is part of the JES Focus Issue on Mathematical Modeling of Electrochemical Systems at Multiple Scales in Honor of Richard Alkire.
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Liu, J., García-Salaberri, P. A., & Zenyuk, I. V. (2020). Bridging scales to model reactive diffusive transport in porous media. Journal of The Electrochemical Society, 167(1), 013524.