Bridging Scales to Model Reactive Diffusive Transport in Porous Media

Liu, Jiangjin; García-Salaberri, Pablo A.; Zenyuk, Iryna V.

doi:10.1149/2.0242001jes

Title: Bridging Scales to Model Reactive Diffusive Transport in Porous Media

Journal Article · 01 January 2020 · Journal of the Electrochemical Society (Online)

DOI: https://doi.org/10.1149/2.0242001jes · OSTI ID:1735536

Liu, Jiangjin ^[1];

^[2];

^[3]

Tufts Univ., Medford, MA (United States)
Univ. Carlos III de Madrid, Leganes (Spain)
Tufts Univ., Medford, MA (United States); Univ. of California, Irvine, CA (United States). National Fuel Cell Research Center

Published by ECS. 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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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: MINECO; National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357

OSTI ID:: 1735536

Journal Information:: Journal of the Electrochemical Society (Online), Journal Name: Journal of the Electrochemical Society (Online) Journal Issue: 1 Vol. 167; ISSN 1945-7111

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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