Multi-scale modelling of reaction and transport in porous catalysts

Kočí, Petr; Novák, Vladimír; Štěpánek, František; Marek, M.; Kubı́ček, Milan

doi:10.1016/j.ces.2009.06.068

Cited by 58 publications

(23 citation statements)

References 26 publications

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“…The tortuosity is evaluated using the pathfinder algorithm [32] and is equal to 1.85. This value is in agreement with the reported values in the literature [11,[22][23][24]. …”

Section: Mesh Parameterssupporting

confidence: 83%

“…The model was able to reproduce the same qualitative trend in pore size distribution while the quantitative discrepancy is kept below 10%. Figure 3b shows the comparison between the Koci et al [23] study and the reproduction of their model in the current study. Our approach was able to produce the same qualitative trend for this model as well.…”

Section: Mesh Parametersmentioning

confidence: 99%

“…Two models were generated with the same properties as in the Novak et al and Koci et al studies [22,23] to validate the methodology. The first model used spherical particles with radii r 1 = 4 and r 2 = 8 and with mixing ratio of n 1 /n 2 = 8 and fractional sintering level of 0.15.…”

Section: Catalyst Construction Parametersmentioning

confidence: 99%

“…However, there was no reaction involved in their model. Koci and colleagues have extensively studied the reaction and transport interactions in digitally reconstructed catalysts [15,[22][23][24]. Specifically, a tremendous effort was implemented by the group to improve the understanding of diffusion and transport through the micro-structure with an emphasis on exhaust gas oxidation.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Resolved-Pore Simulation of CO Oxidation on Rh/Al2O3 in a Catalyst Layer

Partopour

Dixon

2017

ChemEngineering

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Abstract:Computational fluid dynamics (CFD) is coupled with reaction and transport in a micro-scale pellet simulation to study CO oxidation over Rh/Al 2 O 3 catalyst. The macro-pores are explicitly modeled to study the interaction of these phenomena in both the solid and fluid phases. A catalyst layer is computationally reconstructed using a distribution of alumina particles and a simple force model. The constructed geometry properties are validated using the existing data in the literature. A surface mesh is generated and modified for the geometry using the shrink-wrap method and the surface mesh is used to create a volumetric mesh for the CFD simulation. The local pressure and velocity profiles are studied and it is shown that extreme changes in velocity profile could be observed. Furthermore, the reaction and species contours show how fast reaction on the surface of the solid phase limits the transport of the reactants from the fluid to meso-and micro-porous solid structures and therefore limits the overall efficiency of the porous structure. Finally, the importance of using a bi-modal pore structure in the diffusion methods for reaction engineering models is discussed.

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“…The tortuosity is evaluated using the pathfinder algorithm [32] and is equal to 1.85. This value is in agreement with the reported values in the literature [11,[22][23][24]. …”

Section: Mesh Parameterssupporting

confidence: 83%

Section: Mesh Parametersmentioning

confidence: 99%

Section: Catalyst Construction Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Resolved-Pore Simulation of CO Oxidation on Rh/Al2O3 in a Catalyst Layer

Partopour

Dixon

2017

ChemEngineering

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“…Second, local scale limits are defined and used in multiscale models (see [2][3][4][5]). Analysis of the local mass transfer processes occurring at individual geometric characteristics (pore constrictions, pore openings, and transition from macropores to mesopores) is not possible with either of the two approaches.…”

Section: Introductionmentioning

confidence: 99%

The Impact of Microstructure Geometry on the Mass Transport in Artificial Pores: A Numerical Approach

Galinsky

Sénéchal

Breitkopf

2014

Modelling and Simulation in Engineering

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The microstructure of porous materials used in heterogeneous catalysis determines the mass transport inside networks, which may vary over many length scales. The theoretical prediction of mass transport phenomena in porous materials, however, is incomplete and is still not completely understood. Therefore, experimental data for every specific porous system is needed. One possible experimental technique for characterizing the mass transport in such pore networks is pulse experiments. The general evaluation of experimental outcomes of these techniques follows the solution of Fick's second law where an integral and effective diffusion coefficient is recognized. However, a detailed local understanding of diffusion and sorption processes remains a challenge. As there is lack of proved models covering different length scales, existing classical concepts need to be evaluated with respect to their ability to reflect local geometries on the nanometer level. In this study, DSMC (Direct Simulation Monte Carlo) models were used to investigate the impact of pore microstructures on the diffusion behaviour of gases. It can be understood as a virtual pulse experiment within a single pore or a combination of different pore geometries.

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Principles of Chemical Reaction Engineering

Westerterp

Wijngaarden

2013

Ullmann's Encyclopedia of Industrial Chemistry

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Multi-scale modelling of reaction and transport in porous catalysts

Cited by 58 publications

References 26 publications

Resolved-Pore Simulation of CO Oxidation on Rh/Al2O3 in a Catalyst Layer

Resolved-Pore Simulation of CO Oxidation on Rh/Al2O3 in a Catalyst Layer

The Impact of Microstructure Geometry on the Mass Transport in Artificial Pores: A Numerical Approach

Principles of Chemical Reaction Engineering

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