Abstract In 2006, Dixon et al. published the comprehensive review article entitled “Packed tubular reactor modeling and catalyst design using computational fluid dynamics.” More than one decade later, many researchers have contributed to novel insights, as well as a deeper understanding of the topic. Likewise, complexity has grown and new issues have arisen, for example, by coupling microkinetics with computational fluid dynamics (CFD). In this review article, the latest advances are summarized in the field of modeling fixed-bed reactors with particle-resolved CFD, i.e. a geometric resolution of every pellet in the bed. The current challenges of the detailed modeling are described, i.e. packing generation, meshing, and solving with an emphasis on coupling microkinetics with CFD. Applications of this detailed approach are discussed, i.e. fluid dynamics and pressure drop, dispersion, heat and mass transfer, as well as heterogeneous catalytic systems. Finally, conclusions and future prospects are presented.

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Advances in fixed-bed reactor modeling using particle-resolved computational fluid dynamics (CFD)

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide qualitatively or even quantitatively accurate prediction of real-world behavior because of new advances i...

Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis

Random Forests for mapping and analysis of microkinetics models

First-principles kinetic Monte Carlo (1p-kMC) simulations for CO oxidation on two RuO2 facets, RuO2(110) and RuO2(111), were coupled to the computational fluid dynamics (CFD) simulations package MFIX, and reactor-scale simulations were then performed. 1p-kMC coupled with CFD has recently been shown as a feasible method for translating molecular scale mechanistic knowledge to the reactor scale, enabling comparisons to in situ and online experimental measurements. Only a few studies with such coupling have been published. This work incorporates multiple catalytic surface facets into the scale-coupled simulation, and three possibilities were investigated: the two possibilities of each facet individually being the dominant phase in the reactor, and also the possibility that both facets were present on the catalyst particles in the ratio predicted by an ab initio thermodynamics-based Wulff construction. When lateral interactions between adsorbates were included in the 1p-kMC simulations, the two surfaces, RuO2...

Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2

https://re.public.polimi.it/bitstream/11311/1150621/1/1-s2.0-S1385894720314613-main%20%282%29.pdf

Training set design for machine learning techniques applied to the approximation of computationally intensive first-principles kinetic models

Efficient interpolation of precomputed kinetic data employing reduced multivariate Hermite Splines

N2O selectivity in industrial NH3 oxidation on Pt-gauze is determined by interaction of local flow and surface chemistry: A simulation study using mechanistic kinetics

Markus Klingenberger

Papers

Efficient interpolation of precomputed kinetic data employing reduced multivariate Hermite Splines

N2O selectivity in industrial NH3 oxidation on Pt-gauze is determined by interaction of local flow and surface chemistry: A simulation study using mechanistic kinetics