Industrial reactor behavior relies on a complex interplay of various phenomena, including hydrodynamics, mass and heat transport, chemical kinetics, thermodynamics, etc. While the strive for maximum production will typically result in a combination of these phenomena becoming significant in determining the overall performance, no straightforward down-sizing for optimization at a smaller scale is possible. As a result, individual research of decoupled elementary phenomena is to be performed. It allows the construction of fundamental models for each of these phenomena such that the relevant ones can be coupled into an industrial reactor simulation model.<br/>The above strategy has been applied to a series of relevant chemical reactions, ranging from classical refining to the valorization of (waste) biomass. Hydrogen transport effects have been found to become dominant in hydrotreating reactions. On top of that, a careful balance between homogeneous and heterogeneously catalyzed reactions was found to be crucial in amination reactions. The validation of these simulation results against real-life data, even if limited, demonstrates the importance and success of the methodology, a key concern being to tailor the model detail to the needs of the individual example.

From the active site to the chemical reactor: Intrinsic kinetics based industrial reactor simulation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.