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- Title
Co-oxidation of ammonia and ethanol in supercritical water, part 2: Modeling demonstrates the importance of H<sub>2</sub>NNO<sub>x</sub>.
- Authors
Ploeger, Jason M.; Green, William H.; Tester, Jefferson W.
- Abstract
A co-oxidation model was constructed from available submechanisms for ammonia and ethanol oxidation. The ammonia submechanism validated for combustion at atmospheric pressure conditions was modified for the higher densities and lower temperatures (655–700°C) of supercritical water. The ethanol submechanism had previously been tested and validated at supercritical water conditions. The initial model poorly reproduced experimental ammonia conversion data and was not able to consistently match nitrous oxide production as a function of temperature over a range from 655–700°C at 246 bar. To improve model predictions, the low-pressure NH2 + NOx submechanism was replaced with a submechanism that included the H2NNOx adduct species that are expected to be stabilized in the high-pressure supercritical water environment. Thermochemical and kinetic parameters for the adduct species were estimated with quantum chemical calculations using Gaussian 98 with the CBS-Q method. The explicit treatment of the H2NNOx adducts resulted in nitrous oxide yield predictions that correctly reproduced experimental trends. This work represents a vital first step in improving the understanding of ammonia oxidation in supercritical water. © 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 653–662, 2008
- Subjects
OXIDATION; AMMONIA; ALCOHOL; NITROUS oxide; SUPERCRITICAL fluids
- Publication
International Journal of Chemical Kinetics, 2008, Vol 40, Issue 10, p653
- ISSN
0538-8066
- Publication type
Article
- DOI
10.1002/kin.20345