Yetter_1991_hydrogen_mechanism - Downloaded By: [Sandia...

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Downloaded By: [Sandia National Laboratories] At: 17:26 14 November 2007 Combust. Sci. and Tech., 1991. Vol. 79, pp. 97-128 Photocopying permitted by license only © Gordon and Breach Science Publishers S.A. Printed in United Kingdom A Comprehensive Reaction Mechanism For Carbon Monoxide/Hydrogen/Oxygen Kinetics R. A. YETTER and F. L. DRYER Department of Mechanical and Aerospace Engineering. Princeton Universitv, Princeton. NJ 08544 and H. RABITZ Department of Chemistry, Princeton University. Princeton. NJ 08544 (Received October 17, 1990; in final form March 12, 1991) Abstract-A comprehensive reaction mechanism for the oxidation ofcarbon monoxide in the presence of hydrogen is described. Model predictions are compared with experimental data over wide ranges of physical conditions. The data. obtained from shock tube experiments and various types of reactor experiments, encompassed a combined temperature range of 823-2870 K, fuel-oxidizer equivalence ratios between 0.0005 and 6.0. C/H ratios between 0.005 and: 28, and pressures between 0.3 and 2.2 atmospheres. Validation of the reaction mechanism is obtained with reproduction of the experimental results by the model predictions and from sensitivity analysis calculations. Results from the latter calculations provided a quantitative measure of the sensitivity of the model predictions to the imposed input parameters over the complete range of experimental parameters noted above. Key words: reaction mechanisms. CO/H 2 oxidation, modelling, sensitivity analysis. INTRODUCTION A comprehensive reaction mechanism is a set of reactions which has been tested and validated against experimental data over a wide range of physical conditions. The purpose of a comprehensive mechanism is to have a generalized reaction mechanism which can reproduce without modification all of the available experimental data and furthermore predict, with some degree of confidence, the kinetic behavior of systems for which experimental data are not available. This latter condition is generally valid when the kinetics to be predicted fall within the boundaries for which the mechanism has been validated. Outside this region of calibration, predictions from comprehen- sive mechanisms should be used cautiously. In the present paper, a comprehensive reaction mechanism for moist CO oxidation is reported. The mechanism for the carbon monoxide/hydrogen/oxygen system, like the hydrogen/oxygen system, is an integral part of all hydrocarbon mechanisms. In the hierarchical structure ofcomplex hydrocarbons, it is a fundamental sub-mechan- ism falling between the simpler H,/O, system and the more complex formaldehyde system. The carbon monoxide/hydrogen/oxygen system has been reviewed in detail by Dixon-Lewis and Williams (1977) through the 1975literature, by Gardiner and Olson (1980) through 1979, and subsequently by Westbrook and Dryer (1984). The general conclusions of these reviews are that most of the important elementary reactions and chemical species have been identified and that the rates ofmost reactions are reason- ably well known over an extended temperature range. However, past modeling studies
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Yetter_1991_hydrogen_mechanism - Downloaded By: [Sandia...

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