Chemical Vapor Deposition; Computational Fluid Dynamics; Industrial reactor modeling; Rate-limiting step; α-Al2O3 deposition; CFD-model; Chemical vapor deposition reactors; Chemical vapour deposition; Industrial reactors; Rate limiting; Rate-limiting steps; Reactor modelling; Species diffusion; Α-al2O3 deposition; Chemistry (all); Chemical Engineering (all); a-Al2O3 deposition; General Chemical Engineering; General Chemistry
Abstract :
[en] An efficient CFD model for the deposition of alumina from a gas mixture consisting of AlCl3, CO2, HCl, H2 and H2S in an industrial CVD reactor with multiple disks and a rotating feeding tube, is proposed. The goal is twofold: (i) to predict the thickness of the deposited material, (ii) to investigate whether the process rate is determined by the reaction rate or by diffusion. A reaction model that consists of a gas-phase homogeneous reaction and a heterogeneous reaction is implemented, with a proposed kinetics rate that includes the effect of the H2S concentration. The latter has a catalytic effect, but the mechanism is not entirely understood. The entire reactor geometry (consisting of 40–50 perforated disks) is divided into appropriately chosen 7-disk sections. The 2D, time-dependent CFD model is validated using production data for the deposition thickness. The proposed computational tool delivers accurate predictions (average relative error 5%) for different geometries corresponding to real reactor set-ups. Extending the functionality beyond prediction, a computational experiment is performed to illuminate the interplay between species diffusion and chemical reaction rates, which determines the rate-limiting mechanism. The results indicate that species diffusion is fast enough and therefore reaction kinetics determine the overall deposition rate.
Disciplines :
Chemical engineering
Author, co-author :
PAPAVASILEIOU, Paris ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Engineering (DoE) ; School of Chemical Engineering, National Technical University of Athens, Attiki, Greece
KORONAKI, Eleni ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Engineering (DoE) ; School of Chemical Engineering, National Technical University of Athens, Attiki, Greece
Czettl, Christoph; CERATIZIT Austria GmbH, Reutte, Austria
Boudouvis, Andreas G.; School of Chemical Engineering, National Technical University of Athens, Attiki, Greece
Mountziaris, T.J.; William A. Brookshire Department of Chemical & Biomolecular Engineering, University of Houston, Houston, United States
BORDAS, Stéphane ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Engineering (DoE) ; School of Chemical Engineering, National Technical University of Athens, Attiki, Greece
External co-authors :
yes
Language :
English
Title :
An efficient chemistry-enhanced CFD model for the investigation of the rate-limiting mechanisms in industrial Chemical Vapor Deposition reactors
H2020 Marie Skłodowska-Curie Actions University of Houston Fonds National de la Recherche Luxembourg Université du Luxembourg Horizon 2020 Horizon 2020 Framework Programme
Funding text :
The authors would like to thank Dr. G.P. Gakis and Dr. I.G. Aviziotis for their valuable input and our fruitful discussions at the initial stages of this work. P.P. and E.D.K. acknowledge financial support by the Fonds National de la Recherche (FNR) Luxembourg(BRIDGE grant HybridSimCVD). E.D.K. has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 890676 - DataProMat . S.P.A.B received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 811099 TWINNING Project DRIVEN for the University of Luxembourg. T.J.M acknowledges financial support by the University of Houston through the William A. Brookshire Endowed Chair.The authors would like to thank Dr. G.P. Gakis and Dr. I.G. Aviziotis for their valuable input and our fruitful discussions at the initial stages of this work. P.P. and E.D.K. acknowledge financial support by the Fonds National de la Recherche (FNR) Luxembourg(BRIDGE grant HybridSimCVD). E.D.K. has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 890676 - DataProMat. S.P.A.B received funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 811099 TWINNING Project DRIVEN for the University of Luxembourg. T.J.M acknowledges financial support by the University of Houston through the William A. Brookshire Endowed Chair.
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