Publication:
Bridging scales to model reactive diffusive transport in porous media

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dc.affiliation.dptoUC3M. Departamento de IngenierĂ­a TĂ©rmica y de Fluidoses
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Mecánica de Fluidoses
dc.contributor.authorLiu, Jianjing
dc.contributor.authorGarcĂ­a-Salaberri, Pablo A.
dc.contributor.authorZenyuk, Iryna V.
dc.contributor.funderMinisterio de Economía y Competitividad (España)es
dc.date.accessioned2023-08-31T09:43:15Z
dc.date.available2023-08-31T09:43:15Z
dc.date.issued2020-01
dc.descriptionThis paper is part of the JES Focus Issue on Mathematical Modeling of Electrochemical Systems at Multiple Scales in Honor of Richard Alkire.en
dc.description.abstractTwo 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.en
dc.description.sponsorshipThe work was supported by NSF CAREER award #1652445. Pablo A. GarcĂ­a-Salaberri thanks support from Project ENE2015-68703-C2-1-R (MINECO/FEDER, UE) and the research grant 'Ayudas a la InvestigaciĂłn en EnergĂ­a 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.en
dc.format.extent10
dc.identifier.bibliographicCitationLiu, J., GarcĂ­a-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.en
dc.identifier.doihttp://dx.doi.org/10.1149/2.0242001JES
dc.identifier.issn0013-4651
dc.identifier.publicationfirstpage1
dc.identifier.publicationissue1, 013524
dc.identifier.publicationlastpage10
dc.identifier.publicationtitleJournal of The Electrochemical Societyen
dc.identifier.publicationvolume167
dc.identifier.urihttps://hdl.handle.net/10016/38157
dc.identifier.uxxiAR/0000025989
dc.language.isoeng
dc.publisherIOP Scienceen
dc.relation.projectIDGobierno de España. ENE2015-68703-C2-1-Res
dc.rights© The Author(s) 2019.en
dc.rightsAtribución 3.0 España*
dc.rights.accessRightsopen accessen
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subject.ecienciaEnergĂ­as Renovableses
dc.subject.ecienciaIngenierĂ­a Industriales
dc.subject.ecienciaIngeniería Mecánicaes
dc.subject.ecienciaMatemáticases
dc.subject.ecienciaMaterialeses
dc.subject.ecienciaQuĂ­micaes
dc.titleBridging scales to model reactive diffusive transport in porous mediaen
dc.typeresearch article*
dc.type.hasVersionVoR*
dspace.entity.typePublication
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