C07N – Multiscale and Engineering Modeling of Catalytic Reactors

This project focuses on a multiscale and engineering model accurately predicting the behavior of washcoated catalytic reactors. The model will be based on data from tomograms of technical catalysts obtained from collaborative projects within the CRC. It will consist of three coupled submodels: a reactor scale model, a macropore scale model, and a mesopore scale model. All three models will be connected through derived geometric and transport parameters. The multiscale model will be validated using data from experiments in CRC projects, and it will be utilized to optimize the design of catalyst structures and operating conditions.

Project-related publications by participating researchers

Project- and subject-related list of publications

A. Bufe, M. Klee, G.D. Wehinger, T. Turek, G. Brenner, 3D Modeling of a Catalyst Layer with Transport Pores for Fischer-Tropsch Synthesis, Chem. Ing. Tech. 2017, 89(10), 1385-1390.

DOI: 10.1002/cite.201700066

E.A. Daymo, M. Hettel, O. Deutschmann, G.D. Wehinger, Accelerating particle-resolved CFD simulations of catalytic fixed-bed reactors with DUO. Chem. Eng. Sci. 2022, 250,117408.

DOI: 10.1016/j.ces.2021.117408

B. Kreitz, G.D. Wehinger, C. F. Goldsmith, T. Turek, Microkinetic Modeling of the Transient CO2 Methanation with DFT-Based Uncertainties in a Berty Reactor, ChemCatChem 2022, 14(18), e202200570.

DOI: 10.1002/cctc.202200570

K. Kuhlmann, C. Sinn, J. M. U. Siebert, G.D. Wehinger, J. Thöming, G. R. Pesch, From μCT data to CFD: an open-source workflow for engineering applications. Eng. Appl. Comput. Fluid Mech. 2022, 16 (1), 1706-1723.

DOI: 10.1080/19942060.2022.2109758

M. Kutscherauer, S. Anderson, S. Böcklein, G. Mestl, T. Turek, G.D. Wehinger, A conjugated heat and mass transfer model to implement reaction in particle-resolved CFD simulations of catalytic fixed bed reactors. Eng. Appl. Comput. Fluid Mech. 2024, 18(1), 2292100.

DOI: 10.1080/19942060.2023.2292100

G.D. Wehinger, T. Eppinger, M. Kraume, Fluidic effects on kinetic parameter estimation in lab-scale catalysis testing–A critical evaluation based on computational fluid dynamics. Chem. Eng. Sci. 2014, 111, 220-230.

DOI: 10.1016/j.ces.2014.02.025

G. D. Wehinger, M. Kraume, V. Berg, K. Mette, M. Behrens, R. Schlögl, O. Korup, R. Horn, Investigating dry reforming of methane with spatial reactor profiles and particle-resolved CFD simulations, AIChE J. 2016, 62(12), 4436-4452.

DOI: 10.1002/aic.15520

G.D. Wehinger, F. Klippel, M. Kraume, Modeling pore processes for particle-resolved CFD simulations of catalytic fixed-bed reactors. Comp. Chem. Eng. 2017, 101, 11-22.

DOI: 10.1016/j.compchemeng.2017.02.029

G.D. Wehinger, M. Ambrosetti, R. Cheula, Z.B. Ding, M. Isoz, B. Kreitz, B. Kuhlmann, M. Kutscherauer, K. Niyogi, J. Poissonier, R. Réocreux, D. Rudolf, J. Wagner, R. Zimmermann, M. Bracconi, H. Freund, U. Krewer, M. Maestri, Quo vadis multiscale modeling in reaction engineering? – A perspective. Chem. Eng. Res. Des. 2022, 184, 39-58.

DOI: 10.1016/j.cherd.2022.05.030

G.D. Wehinger, B. Kreitz, C.F. Goldsmith, Non-Idealities in Lab-Scale Kinetic Testing: A Theoretical Study of a Modular Temkin Reactor. Catalysts 2022, 12(3), 349.

DOI: 10.3390/catal12030349

 

Project Area C - Catalytic reactors