A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors
Modelling catalytic fixed bed reactors with a small tube-to-particle diameter ratio requires a detailed description of the interactions between fluid flow, intra-particle transport, and the chemical reaction(s) within the catalyst. Particle-resolved computational fluid dynamics (PRCFD) simulations a...
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Taylor & Francis Group
2024-12-01
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| Series: | Engineering Applications of Computational Fluid Mechanics |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/19942060.2023.2292100 |
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| author | Martin Kutscherauer Scott D. Anderson Sebastian Böcklein Gerhard Mestl Thomas Turek Gregor D. Wehinger |
| author_facet | Martin Kutscherauer Scott D. Anderson Sebastian Böcklein Gerhard Mestl Thomas Turek Gregor D. Wehinger |
| author_sort | Martin Kutscherauer |
| collection | DOAJ |
| description | Modelling catalytic fixed bed reactors with a small tube-to-particle diameter ratio requires a detailed description of the interactions between fluid flow, intra-particle transport, and the chemical reaction(s) within the catalyst. Particle-resolved computational fluid dynamics (PRCFD) simulations are the most promising approach to predict the behaviour of these reactors accurately, since they take into account the local packed bed structure explicitly. In this work, a conjugated heat and mass transfer model for use in PRCFD simulations is presented in order to couple the fluid flow through the fixed bed with transport and reaction in the porous catalyst, while guaranteeing the no-slip boundary condition at the fluid–solid interface. For this purpose, the solutions of the solid and fluid domain are computed separately and are coupled by calculation and updating the boundary condition at the particle surface. Owing to the consideration of secondary gradients, the developed transfer model is also valid for unstructured calculation meshes containing non-orthogonal cells at the fluid–solid interface. Such meshes are often used to resolve complex geometries, such as a packed bed, in a computationally efficient manner. The coupling approach is validated using cases for which an analytical solution or literature correlations derived from experimental data are available. The simulation results of a short catalytic packed bed with rings catalysing the partial oxidation of n-butane to maleic anhydride exemplify the potential of PRCFD involving reactions to analyse the catalyst performance in great detail. |
| format | Article |
| id | doaj-art-db776df1475048f2a2ace214526e076b |
| institution | Kabale University |
| issn | 1994-2060 1997-003X |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Engineering Applications of Computational Fluid Mechanics |
| spelling | doaj-art-db776df1475048f2a2ace214526e076b2024-12-09T09:43:45ZengTaylor & Francis GroupEngineering Applications of Computational Fluid Mechanics1994-20601997-003X2024-12-0118110.1080/19942060.2023.2292100A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactorsMartin Kutscherauer0Scott D. Anderson1Sebastian Böcklein2Gerhard Mestl3Thomas Turek4Gregor D. Wehinger5Institute of Chemical and Electrochemical Process Engineering, Clausthal University of Technology, Clausthal-Zellerfeld, GermanyInstitute of Chemical and Electrochemical Process Engineering, Clausthal University of Technology, Clausthal-Zellerfeld, GermanyClariant AG, Heufeld, GermanyClariant AG, Heufeld, GermanyInstitute of Chemical and Electrochemical Process Engineering, Clausthal University of Technology, Clausthal-Zellerfeld, GermanyInstitute of Chemical and Electrochemical Process Engineering, Clausthal University of Technology, Clausthal-Zellerfeld, GermanyModelling catalytic fixed bed reactors with a small tube-to-particle diameter ratio requires a detailed description of the interactions between fluid flow, intra-particle transport, and the chemical reaction(s) within the catalyst. Particle-resolved computational fluid dynamics (PRCFD) simulations are the most promising approach to predict the behaviour of these reactors accurately, since they take into account the local packed bed structure explicitly. In this work, a conjugated heat and mass transfer model for use in PRCFD simulations is presented in order to couple the fluid flow through the fixed bed with transport and reaction in the porous catalyst, while guaranteeing the no-slip boundary condition at the fluid–solid interface. For this purpose, the solutions of the solid and fluid domain are computed separately and are coupled by calculation and updating the boundary condition at the particle surface. Owing to the consideration of secondary gradients, the developed transfer model is also valid for unstructured calculation meshes containing non-orthogonal cells at the fluid–solid interface. Such meshes are often used to resolve complex geometries, such as a packed bed, in a computationally efficient manner. The coupling approach is validated using cases for which an analytical solution or literature correlations derived from experimental data are available. The simulation results of a short catalytic packed bed with rings catalysing the partial oxidation of n-butane to maleic anhydride exemplify the potential of PRCFD involving reactions to analyse the catalyst performance in great detail.https://www.tandfonline.com/doi/10.1080/19942060.2023.2292100Particle-resolved computational fluid dynamicsConjugated heat and mass transferHeterogeneous catalysisCatalytic fixed bedInter- and intra-particle transport |
| spellingShingle | Martin Kutscherauer Scott D. Anderson Sebastian Böcklein Gerhard Mestl Thomas Turek Gregor D. Wehinger A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors Engineering Applications of Computational Fluid Mechanics Particle-resolved computational fluid dynamics Conjugated heat and mass transfer Heterogeneous catalysis Catalytic fixed bed Inter- and intra-particle transport |
| title | A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors |
| title_full | A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors |
| title_fullStr | A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors |
| title_full_unstemmed | A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors |
| title_short | A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors |
| title_sort | conjugated heat and mass transfer model to implement reaction in particle resolved cfd simulations of catalytic fixed bed reactors |
| topic | Particle-resolved computational fluid dynamics Conjugated heat and mass transfer Heterogeneous catalysis Catalytic fixed bed Inter- and intra-particle transport |
| url | https://www.tandfonline.com/doi/10.1080/19942060.2023.2292100 |
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