1. An efficient chemistry-enhanced CFD model for the investigation of the rate-limiting mechanisms in industrial Chemical Vapor Deposition reactors.
- Author
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Papavasileiou, Paris, Koronaki, Eleni D., Pozzetti, Gabriele, Kathrein, Martin, Czettl, Christoph, Boudouvis, Andreas G., Mountziaris, T.J., and Bordas, Stéphane P.A.
- Subjects
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CHEMICAL vapor deposition , *CHEMICAL kinetics , *CHEMICAL models , *GAS phase reactions , *ROTATING disks , *GAS mixtures - Abstract
An efficient CFD model for the deposition of alumina from a gas mixture consisting of AlCl 3 , CO 2 , HCl, H 2 and H 2 S 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 H 2 S 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. [Display omitted] • An efficient CFD model is proposed for an industrial CVD reactor. • A reduced chemistry model for the deposition of alumina is proposed. • Coating thickness is predicted (5% error) in various positions inside the reactor. • The balance between chemical kinetics and diffusion is studied with the CFD model. • Results suggest that the process is in the reaction kinetics limited regime. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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