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Open AccessArticle

First-Principles-Based Simulation of an Industrial Ethanol Dehydration Reactor

Laboratory for Chemical Technology, Ghent University, Technologiepark 125, B-9052 Ghent, Belgium
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Catalysts 2019, 9(11), 921; https://doi.org/10.3390/catal9110921
Received: 26 August 2019 / Revised: 30 October 2019 / Accepted: 31 October 2019 / Published: 5 November 2019
(This article belongs to the Special Issue Catalytic Transformation of Renewables (Olefin, Bio-sourced, et. al))
The achievement of new economically viable chemical processes often involves the translation of observed lab-scale phenomena into performance in an industrial reactor. In this work, the in silico design and optimization of an industrial ethanol dehydration reactor were performed, employing a multiscale model ranging from nano-, over micro-, to macroscale. The intrinsic kinetics of the elementary steps was quantified through ab initio obtained rate and equilibrium coefficients. Heat and mass transfer limitations for the industrial design case were assessed via literature correlations. The industrial reactor model developed indicated that it is not beneficial to utilize feeds with high ethanol content, as they result in lower ethanol conversion and ethene yield. Furthermore, a more pronounced temperature drop over the reactor was simulated. It is preferred to use a more H2O-diluted feed for the operation of an industrial ethanol dehydration reactor. View Full-Text
Keywords: diffusion; ab initio; industrial design; H-ZSM-5; multiscale modeling; adiabatic reactor; zeolite catalysis diffusion; ab initio; industrial design; H-ZSM-5; multiscale modeling; adiabatic reactor; zeolite catalysis
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Van der Borght, K.; Alexopoulos, K.; Toch, K.; Thybaut, J.W.; Marin, G.B.; Galvita, V.V. First-Principles-Based Simulation of an Industrial Ethanol Dehydration Reactor. Catalysts 2019, 9, 921.

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