Coupling CFD-DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems

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 (...

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Bibliographic Details
Published in:Reaction chemistry & engineering 2018-08, Vol.3 (4), p.527-539
Main Authors: Uglietti, Riccardo, Bracconi, Mauro, Maestri, Matteo
Format: Article
Language:English
Subjects:
Catalysis
Computational fluid dynamics
Computer simulation
Discrete element method
First principles
Fluid flow
Fluidized bed reactors
Fluidized beds
Hydrodynamics
Mathematical models
Multiscale analysis
Organic chemistry
Oxidation
Reforming
Simulation
Splitting
Surface chemistry
Tabulation
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Summary: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. A numerical framework is proposed to couple detailed microkinetic modeling and CFD-DEM for the simulation of gas-solid fluidized systems.
ISSN:2058-9883
2058-9883
DOI:10.1039/c8re00050f