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dc.contributor.authorAndersson, Stefan
dc.contributor.authorRadl, Stefan
dc.contributor.authorSvenum, Ingeborg-Helene
dc.contributor.authorShevlin, Stephen
dc.contributor.authorAmini, Shahriar
dc.contributor.authorGuo, Xiao
dc.date.accessioned2020-01-02T12:03:08Z
dc.date.available2020-01-02T12:03:08Z
dc.date.created2019-08-23T09:21:34Z
dc.date.issued2019
dc.identifier.issn0920-5861
dc.identifier.urihttp://hdl.handle.net/11250/2634594
dc.description.abstractA multiscale modeling framework is described and applied to the reactivity of iron oxide nanoparticles in a chemical looping reforming (CLR) reactor. At the atomic scale/nanoscale, we have performed kinetic Monte Carlo modeling, guided by Density Functional Theory calculations, on the detailed kinetics of the CH4 conversion to products as a function of temperature. These results have been post-processed for use in macroscopic models with the goal to integrate process information with materials information. Two levels of macroscopic models have been used to evaluate the performance of the nanoparticles in their final application: (1) a poreunresolved intra-particle transport model that accounts for limitations via an effective diffusivity and an effectiveness factor, and (2) a fluid-particle multiphase flow model that allows the study of the consequences of clustering and intra-particle transport on overall reactor performance. This modeling approach ultimately leads to better descriptors of material performance that can be used in future materials screening activities.nb_NO
dc.language.isoengnb_NO
dc.publisherElseviernb_NO
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/deed.no*
dc.subjectChemical loopingnb_NO
dc.subjectNanoparticlesnb_NO
dc.subjectIron oxidenb_NO
dc.subjectMultiscale modelingnb_NO
dc.subjectKinetic Monte Carlonb_NO
dc.subjectFlow modelingnb_NO
dc.titleTowards rigorous multiscale flow models of nanoparticle reactivity in chemical looping applicationsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionpublishedVersionnb_NO
dc.rights.holder© 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/BY-NC-ND/4.0/).nb_NO
dc.source.pagenumber152-163nb_NO
dc.source.volume338nb_NO
dc.source.journalCatalysis Todaynb_NO
dc.identifier.doi10.1016/j.cattod.2019.06.024
dc.identifier.cristin1718182
cristin.unitcode7401,80,63,0
cristin.unitcode7401,80,64,0
cristin.unitcode7401,80,40,0
cristin.unitnameMetallproduksjon og prosessering
cristin.unitnameMaterialer og nanoteknologi
cristin.unitnameProsessteknologi
cristin.ispublishedtrue
cristin.qualitycode2


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Attribution-NonCommercial-NoDerivatives 4.0 Internasjonal
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