Methanol Oxidation in Gas-Phase Batch Reactor 

Kinetics of methanol/oxygen mixtures was studied in work [1]. In [1], a reaction mechanism of methanol oxidation was suggested (22 species and 97 reactions) and validated against many experiments including data obtained in the laboratory batch reactor [2]. Here we repeat the calculations [1] with some modifications in order to demonstrate the Chemked ability to simulate complex real devices. A fixed pressure and fixed temperature problem was solved.


Input values

Pressure: 205 torr
Temperature: 823K
Gas mixture: CH3OH/N2/O2, mole fraction XCH3OH = 0.06, equivalence ratio φ = 2


Solution


Fig 1. Methanol oxidation in batch reactor.
Black lines - calculations [1], symbols - measurements [2], blue lines - Chemked calculations.

Detailed information about this problem can be found in [3].

 

References

[1] T. J. Held, F. L. Dryer. A comprehensive Mechanism for Methanol Oxidation. Int. Journal of Chemical Kinetics, V. 30, p. 805 – 830 (1998)
[2] M. Cathonnet, J. C. Boettner, H. James, J. Chim. Phys., 79, 475 (1982).
[3] M. Jelezniak, I. Jelezniak, Use of Chemked for Simulation of Gas-Phase Chemical Reactors
http://www.chemked.com/aaux_files/reactor.pdf