A pyrolysis study of allylic hydrocarbon fuels

Nagaraja, Shashank S.; Kukkadapu, Goutham; Panigrahy, Snehasish; Liang, Jinhu; Lu, Haitao; Pitz, William J.; Curran, Henry J.

doi:10.1002/kin.21414

A pyrolysis study of allylic hydrocarbon fuels

Journal Article · Mon Aug 17 00:00:00 EDT 2020 · International Journal of Chemical Kinetics

DOI:https://doi.org/10.1002/kin.21414· OSTI ID:1826472

^[1]; Kukkadapu, Goutham ^[2]; Panigrahy, Snehasish ^[1]; Liang, Jinhu ^[3]; Lu, Haitao ^[4]; ^[2]; ^[1]

National University of Ireland, Galway (Ireland)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
National University of Ireland, Galway (Ireland); North University of China, Taiyuan (China)
National University of Ireland, Galway (Ireland); Chinese Academy of Sciences (CAS), Beijing (China); University of Chinese Academy of Sciences, Beijing (China)

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; Science Foundation Ireland; Key R&D Programs in Shanxi Province

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1826472

Report Number(s):: LLNL-JRNL--825652; 1039783

Journal Information:: International Journal of Chemical Kinetics, Journal Name: International Journal of Chemical Kinetics Journal Issue: 12 Vol. 52; ISSN 0538-8066

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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