RT Journal Article
T1 Bridging scales to model reactive diffusive transport in porous media
A1 Liu, Jianjing
A1 García-Salaberri, Pablo A.
A1 Zenyuk, Iryna V.
AB 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.
PB IOP Science
SN 0013-4651
YR 2020
FD 2020-01
LK https://hdl.handle.net/10016/38157
UL https://hdl.handle.net/10016/38157
LA eng
NO This paper is part of the JES Focus Issue on Mathematical Modeling of Electrochemical Systems at Multiple Scales in Honor of Richard Alkire.
NO The work was supported by NSF CAREER award #1652445. Pablo A. García-Salaberri thanks support from Project ENE2015-68703-C2-1-R (MINECO/FEDER, UE) and the research grant 'Ayudas a la Investigación en Energía y Medio Ambiente' of the Spanish Iberdrola Foundation, as well as support from the US-Spain Fulbright Commission during his stay at Lawrence Berkeley National Lab. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DEAC02-06CH11357.
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RD 18 jul. 2024