Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 85: Heterogeneous Catalysis I

O 85.1: Vortrag

Donnerstag, 21. März 2024, 10:30–10:45, TC 006

Gazing into Reactors: Adaptive Experimental Design with Concentration Profiles — •Maryke Kouyate, Frederic Felsen, Christian Kunkel, Christoph Scheurer, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin

Effective kinetic models of heterogeneous catalytic processes are an indispensable tool for reactor design, optimization and control. Employing simple functional forms like power laws, the adjustable parameters of such models are traditionally fitted to kinetic data measured along local line scans, i.e. by systematically changing individual reaction parameters like a reactant concentration or temperature. Besides the uncertainty of which line scans will optimally determine the model’s parameters, this is generally a laborious endeavor involving numerous separate kinetic measurements.

Here we explore the use of profile reactors for an efficient parametrization of effective kinetic models. Developed originally to provide operando information along the axis of tubular reactors, a measured concentration profile is effectively nothing but a more complex line scan that provides the kinetic information for all reaction conditions probed along the tube. We propose an adaptive design algorithm that harnesses this wealth of data and provides guidance as to which initial reaction conditions for the next measurement will yield a line scan with maximally complementary information. As demonstrated with simulated data from a plug-flow reactor model, this surpasses conventional adaptive design approaches with "black box" reactors in terms of parameter convergence and required experiments.

Keywords: adaptive design of experiment; effective kinetics; profile reactors