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Towards rigorous multiscale flow models of nanoparticle reactivity in chemical looping applications

Towards rigorous multiscale flow models of nanoparticle reactivity in chemical looping applications

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Tidsskriftspublikasjon
Sammendrag
A 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 pore-unresolved 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.
Oppdragsgiver
  • Notur/NorStore / NN9355K
  • Notur/NorStore / NN9353K
  • EC/FP7 / 604656
Språk
Engelsk
Forfatter(e)
Institusjon(er)
  • SINTEF Industri / Metallproduksjon og prosessering
  • Technische Universität Graz
  • SINTEF Industri / Materialer og nanoteknologi
  • University College London
  • SINTEF Industri / Prosessteknologi
År
2019
Publisert i
Catalysis Today
ISSN
0920-5861
Årgang
338
Side(r)
152 - 163