1. A pyrolysis study of allylic hydrocarbon fuels
- Author
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Jinhu Liang, William J. Pitz, Snehasish Panigrahy, Henry J. Curran, S. Nagaraja, Haitao Lu, Goutham Kukkadapu, Science Foundation Ireland, U.S. Department of Energy, International Scientific Cooperation Projects of Key R&D Programs, and China Scholarship Council
- Subjects
010304 chemical physics ,Chemistry ,Organic Chemistry ,010402 general chemistry ,pyrolysis ,01 natural sciences ,7. Clean energy ,Biochemistry ,0104 chemical sciences ,Management ,Inorganic Chemistry ,Design phase ,Scholarship ,Work (electrical) ,13. Climate action ,propene ,0103 physical sciences ,isobutene ,Physical and Theoretical Chemistry ,China ,trans-2-butene ,2-methyl -2-butene - Abstract
The pyrolysis of selected C3 C5 allylic hydrocarbons has been studied using a single-pulse shock tube. A new single-pulse shock tube has been designed and constructed by recommissioning an existing conventional shock tube. This facility enables the investigation of high-temperature chemical kinetics with an emphasis on combustion chemistry. The modifications performed on the existing shock tube are described, and the details of the sampling system to analyze the species concentration using a gas chromatography-mass spectrometry-flame ionization detection (GC-MS with a flame ionization detector) system are also provided. This facility is characterized and validated by performing cyclohexene pyrolysis experiments. Furthermore, the performance of the shock tube is demonstrated by reproducing previous literature measurements on the pyrolysis of isobutene. Postvalidation, this setup is used to study the pyrolysis of trans-2- butene and 2-methyl-2-butene (2M2B). A newly developed mechanism, NUIGMech1.0, is used to simulate the experimental data of propene, isobutene, 2- butene, and 2M2B, allylic hydrocarbon fuels. A description using two different kinetic simulation approaches is provided using our isobutene experiments as a reference. We found no significant differences between the two methods. Additionally, the contribution of different reaction classes on fuel consumption is detailed and the influence of geometry on fuel consumption and first aromatic ring: benzene is discussed. The authors would like to acknowledge Science Foundation Ireland for funding via project numbers 15/IA/3177 and 16/SP/3829. The work at LLNL was performed under the auspices of the U.S. Department of Energy (DOE), Contract DE-AC52-07NA27344, and was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers, Mike Weismiller and Gurpreet Singh. Jinhu Liang acknowledges the International Scientific Cooperation Projects of Key R&D Programs in Shanxi Province via project number 201803D421101. Haitao Lu acknowledges financial support from China Scholarship Council. The authors would also like to acknowledge Dr. Kenji Yasunaga, Dr. Robert Tranter and Prof. Karl Alexander Heufer for their input during the design phase. peer-reviewed 2021-08-17
- Published
- 2020