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Issue 4, 2018
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Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems

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Abstract

In this work, we propose numerical methodologies to combine detailed microkinetic modeling and Eulerian–Lagrangian methods for the multiscale simulation of fluidized bed reactors. In particular, we couple the hydrodynamics description by computational fluid dynamics and the discrete element method (CFD–DEM) with the detailed surface chemistry by means of microkinetic modeling. The governing equations for the gas phase are solved through a segregated approach. The mass and energy balances for each catalytic particle, instead, are integrated adopting both the coupled and the operator-splitting approaches. To reduce the computational burden associated with the microkinetic description of the surface chemistry, in situ adaptive tabulation (ISAT) is employed together with operator-splitting. The catalytic partial oxidation of methane and steam reforming on Rh are presented as a showcase to assess the capability of the methods. An accurate description of the gas and site species is achieved along with up to 4 times speed-up of the simulation, thanks to the combined effect of operator-splitting and ISAT. The proposed approach represents an important step for the first-principles based multiscale analysis of fluidized reactive systems.

Graphical abstract: Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems

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Publication details

The article was received on 30 Mar 2018, accepted on 01 May 2018 and first published on 01 Jun 2018


Article type: Paper
DOI: 10.1039/C8RE00050F
Citation: React. Chem. Eng., 2018,3, 527-539
  • Open access: Creative Commons BY license
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    Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems

    R. Uglietti, M. Bracconi and M. Maestri, React. Chem. Eng., 2018, 3, 527
    DOI: 10.1039/C8RE00050F

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