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An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements
Zhou, Chong-Wen; Li, Yang; Burke, Ultan; Banyon, Colin; Somers, Kieran P.; Ding, Shuiting; Khan, Saadat; Hargis, Joshua W.; Sikes, Travis; Mathieu, Olivier; Petersen, Eric L.; AlAbbad, Mohammed; Farooq, Aamir; Pan, Youshun; Zhang, Yingjia; Huang, Zuohua; Lopez, Joseph; Loparo, Zachary; Vasu, Subith S.; Curran, Henry J.
Ignition delay times for 1,3-butadiene oxidation were measured in five different shock tubes and in a rapid compression machine (RCM) at thermodynamic conditions relevant to practical combustors. The ignition delay times were measured at equivalence ratios of 0.5, 1.0, and 2.0 in 'air' at pressures of 10, 20 and 40 atm in both the shock tubes and in the RCM. Additional measurements were made at equivalence ratios of 0.3, 0.5, 1.0 and 2.0 in argon, at pressures of 1, 2 and 4 atm in a number of different shock tubes. Laminar flame speeds were measured at unburnt temperatures of 295 K, 359 K and 399 K at atmospheric pressure in the equivalence ratio range of 0.6-1.7, and at a pressure of 5 atm at equivalence ratios in the range 0.6-1.4. These experimental data were then used as validation targets for a newly developed detailed chemical kinetic mechanism for 1,3-butadiene oxidation.A detailed chemical kinetic mechanism (AramcoMech 3.0) has been developed to describe the combustion of 1,3-butadiene and is validated by a comparison of simulation results to the new experimental measurements. Important reaction classes highlighted via sensitivity analyses at different temperatures include: (a) (O) over dotH radical addition to the double bonds on 1,3-butadiene and their subsequent reactions. The branching ratio for addition to the terminal and central double bonds is important in determining the reactivity at low-temperatures. The alcohol-alkene radical adducts that are subsequently formed can either react with HO2 radicals in the case of the resonantly stabilized radicals or O-2 for other radicals. (b) H(O) over dot(2) radical addition to the double bonds in 1,3-butadiene and their subsequent reactions. This reaction class is very important in determining the fuel reactivity at low and intermediate temperatures (600-900 K). Four possible addition reactions have been considered. (c) O-3 atom addition to the double bonds in 1,3-butadiene is very important in determining fuel reactivity at intermediate to high temperatures (> 800 K). In this reaction class, the formation of two stable molecules, namely CH2O + allene, inhibits reactivity whereas the formation of two radicals, namely C2H3 and CH2CHO, promotes reactivity. (d) H atom addition to the double bonds in 1,3-butadiene is very important in the prediction of laminar flame speeds. The formation of ethylene and a vinyl radical promotes reactivity and it is competitive with H atom abstraction by H atoms from 1,3-butadiene to form the resonantly stabilized C4H5-i radical and H-2 which inhibits reactivity. Ab initio chemical kinetics calculations were carried out to determine the thermochemistry properties and rate constants for some of the important species and reactions involved in the model development. The present model is a decent first model that captures most of the high-temperature IDTs and flame speeds quite well, but there is room for considerable improvement especially for the lower temperature chemistry before a robust model is developed. (C) 2018 The Combustion Institute. Published by Elsevier Inc. All rights reserved. The work at NUI Galway was supported by Saudi Aramco under the FUELCOM program. Chong-Wen Zhou also thanks the support from Beihang University, China. Computational resources were provided by the Irish Centre for High-End Computing, ICHEC. Ultan Burke sincerely thanks Science Foundation Ireland, (SFI) under Grant number [08/IN1./I2055] for funding this project. The work at TAMU was funded in part by the Texas A&M Engineering Experiment Station, the Texas A&M University at Qatar, and the Mary Kay O'Connor Process Safety Center. Research at KAUST was supported by funding from Saudi Aramco under the FUELCOM program. The work at XJTU was supported by the National Natural Science Foundation of China (No. 91541115). Research at UCF was based upon work supported partially by the National Science Foundation Graduate Research Fellowship Program under Grant no. 1144246, Donors of the American Chemical Society Petroleum Research Fund, and the Defense Threat Reduction Agency (grant number: HDTRA1-16-1-0009). J. L. acknowledges funding provided by the National Aeronautics and Space Administration Florida Space Grant Consortium. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Government. 2020-09-10
Keyword(s): 1,3-butadiene oxidation; Shock tube; Rapid compression machine; Chemical kinetic modeling; Flame speed; Ab initio calculations; MULTIREFERENCE PERTURBATION-THEORY; SHOCK-TUBE; ELEVATED PRESSURES; LASER-ABSORPTION; DIMETHYL ETHER; RATE CONSTANTS; OXIDATION; METHANE; OH; HYDROCARBONS
Publication Date:
Type: Journal article
Peer-Reviewed: Yes
Language(s): English
Contributor(s): Saudi Aramco; Beihang University, China; Science Foundation Ireland
Institution: NUI Galway
Publisher(s): Elsevier
File Format(s): application/pdf
First Indexed: 2019-03-23 06:44:33 Last Updated: 2019-03-23 06:44:33