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Assessing the predictions of a NOx kinetic mechanism on recent hydrogen and syngas experimental data
Zhang, Yingjia; Mathieu, Olivier; Petersen, Eric L.; Bourque, Gilles; Curran, Henry J.
A detailed chemical kinetic mechanism has been developed to describe the pyrolysis and oxidation of the hydrogen/NOx and syngas/NOx systems. The thermodynamic data of nitrogenous compounds have been updated based on the study of Bugler et al. (2016). The rate constants of individual elementary reactions associated with the Zeldovich mechanism, the N/O sub-mechanism (NO2, N2O and NO3), the H/N/O sub mechanism (HNO/HON, HNO2/HONO and HONO2) and the NH3 mechanism (NNH and NH2OH) have been selected through a synthetic comparison of the data available in the literature and the adoption of the latest available published rate constant data. The proposed mechanism has been validated against a large number of experimental data including pyrolysis histories, ignition delay time data, species profile versus time and temperature and flame speed measurements over a wide range of initial combustion conditions and various experimental devices including shock tubes, flow reactors, jet-stirred reactors and spherical combustion bombs.The simulations of the proposed model have also been compared to those from five recently published kinetic models available in the literature. It was found that although these mechanisms generally reproduced well the data for which they were validated, they did not globally capture the combustion characteristics of all of the hydrogen/NOx and syngas/NOx systems.Finally, the proposed model has been used to simulate the formation of NO at practical gas-turbine relevant conditions. A detailed flux analysis has been performed to kinetically explore the NO formation mechanism under various combustion conditions. (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved. The authors would like to thank the support from the National Natural Science Foundation of China (No. 91541115). 2019-05-02
Keyword(s): NOx chemistry; Hydrogen; Syngas; Chemical kinetics; Model application; GAS-PHASE REACTIONS; HIGH-TEMPERATURE PHOTOCHEMISTRY; AB-INITIO DYNAMICS; RATE-CONSTANT; NITRIC-OXIDE; NITROUS-OXIDE; SHOCK-TUBE; PRESSURE-DEPENDENCE; O(P-3)+N2O REACTION; FLOW REACTOR; Chemistry
Publication Date:
2017
Type: Journal article
Peer-Reviewed: Yes
Language(s): English
Contributor(s): |~|
Institution: NUI Galway
Publisher(s): Elsevier
File Format(s): application/pdf
First Indexed: 2018-02-28 06:20:20 Last Updated: 2018-02-28 06:20:20