Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 21: Poster Heterogeneous Catalysis
O 21.1: Poster
Montag, 17. März 2025, 18:00–20:00, P2
Disentangling Transport and Kinetics in Complex Reaction Chambers by Novel Reduced-Order Modeling Approaches — •Tobias Hülser1, Maryke Kouyate1, Uzair Qureshi2, Daniel Runge3, Georg Brösigke2, Christian Merdon3, Jürgen Fuhrmann3, Karsten Reuter1, Christoph Scheurer1, and Sebastian Matera1 — 1Fritz-Haber-Institut der MPG, Berlin — 2Technische Unviversität Berlin — 3Weierstraß-Institut für Angewandte Analysis und Stochastik, Berlin
Operando catalytic characterization chambers are governed by mass transport interplaying with highly-nonlinear chemical kinetics, which needs to be accounted for by corresponding coupled simulations. Often, these chambers can not be modelled with established reactor models, instead requiring high-cost Computational Fluid Dynamics simulations. We have developed reduced-order methods which disentangle the computational treatment for transport and kinetics into an offline (OffPh) and online phase (OnPh). In the OffPh, we determine a suitable solution space of the transport operator, which is independent of the employed kinetic model and therefore reusable. In the OnPh, the solution from this space is determined from the balance of transport and kinetics at the catalytic surfaces. This drastically reduces the costs as the OffPh is a linear problem and, particularly, the nonlinear online phase typically involves only very few degrees of freedom. We demonstrate this idea on mesoscale core-shell particles, an asymptotic expansion for small catalyst samples and a quasi-exact reduced basis strategy for general problem settings.
Keywords: multiscale modelling; Computational Fluid Dynamics; microkinetic modelling; catalytic characterization; reduced order