Steady-State Simulation of a Fixed-Bed Reactor for the Total Oxidation of Volatile Organic Components: Application of the Barkelew Criterion

A steady-state tubular reactor for total oxidation reaction under typical industrial conditions in the removal of volatile organic components (VOC) is described using a one-dimensional heterogeneous reactor model with intraparticle diffusion, using a fully developed Langmuir–Hinshelwood reaction rat...

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Veröffentlicht in:	ChemEngineering Jg. 9; H. 3; S. 46
Hauptverfasser:	Heynderickx, Philippe M., Thybaut, Joris W.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Basel MDPI AG 01.06.2025
Schlagworte:	Criteria Diffusion rate Exothermic reactions Fractions Heat transfer hotspot Oxidation Oxidation-reduction reaction Propane Reactor design Reactors runaway Simulation Steady state steady-state kinetics Temperature total oxidation Volatile organic compounds
ISSN:	2305-7084, 2305-7084
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Abstract	A steady-state tubular reactor for total oxidation reaction under typical industrial conditions in the removal of volatile organic components (VOC) is described using a one-dimensional heterogeneous reactor model with intraparticle diffusion, using a fully developed Langmuir–Hinshelwood reaction rate expression. The effectiveness factor, accounting for these intraparticle diffusion limitations, is calculated with a generalized Thiele modulus. The actual inclusion of this factor shows that higher operational reactor temperatures can be possible, since this diffusion limitation restricts the heat production inside the catalyst particle. Special attention is given to the outlet concentration of propane, taken as the model VOC, and runaway criteria, reported in the literature, are evaluated. Furthermore, the well-known Barkelew criterion (to evaluate runaway for exothermic reactions) is implemented for practical and safe reactor design. This work identifies that the critical couples populating the Barkelew diagram are positioned lower (up to a 50% difference, compared to Barkelew’s original report), so that operation of the reactor under higher hydrocarbon molar inlet fractions is possible while maintaining safe performance.
AbstractList	A steady-state tubular reactor for total oxidation reaction under typical industrial conditions in the removal of volatile organic components (VOC) is described using a one-dimensional heterogeneous reactor model with intraparticle diffusion, using a fully developed Langmuir–Hinshelwood reaction rate expression. The effectiveness factor, accounting for these intraparticle diffusion limitations, is calculated with a generalized Thiele modulus. The actual inclusion of this factor shows that higher operational reactor temperatures can be possible, since this diffusion limitation restricts the heat production inside the catalyst particle. Special attention is given to the outlet concentration of propane, taken as the model VOC, and runaway criteria, reported in the literature, are evaluated. Furthermore, the well-known Barkelew criterion (to evaluate runaway for exothermic reactions) is implemented for practical and safe reactor design. This work identifies that the critical couples populating the Barkelew diagram are positioned lower (up to a 50% difference, compared to Barkelew’s original report), so that operation of the reactor under higher hydrocarbon molar inlet fractions is possible while maintaining safe performance.
Audience	Academic
Author	Thybaut, Joris W. Heynderickx, Philippe M.
Author_xml	– sequence: 1 givenname: Philippe M. orcidid: 0000-0002-6376-5890 surname: Heynderickx fullname: Heynderickx, Philippe M. – sequence: 2 givenname: Joris W. orcidid: 0000-0002-4187-7904 surname: Thybaut fullname: Thybaut, Joris W.
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SubjectTerms	Criteria Diffusion rate Exothermic reactions Fractions Heat transfer hotspot Oxidation Oxidation-reduction reaction Propane Reactor design Reactors runaway Simulation Steady state steady-state kinetics Temperature total oxidation Volatile organic compounds
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Title	Steady-State Simulation of a Fixed-Bed Reactor for the Total Oxidation of Volatile Organic Components: Application of the Barkelew Criterion
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