First-principles-based simulation of an industrial ethanol dehydration reactor

Kristof van der Borght, Konstantinos Alexopoulos, Kenneth Toch, Joris W. Thybaut, Guy B. Marin, Vladimir V. Galvita

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


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.

Original languageEnglish (US)
Article number921
Issue number11
StatePublished - Nov 2019

All Science Journal Classification (ASJC) codes

  • General Environmental Science
  • Catalysis
  • Physical and Theoretical Chemistry


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