A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes

Nagaraja, Shashank S.; Liang, Jinhu; Dong, Shijun; Panigrahy, Snehasish; Sahu, Amrit; Kukkadapu, Goutham; Wagnon, Scott W.; Pitz, William J.; Curran, Henry J.

doi:10.1016/j.combustflame.2020.06.021

Title: A hierarchical single-pulse shock tube pyrolysis study of C₂–C₆ 1-alkenes

Journal Article · 27 June 2020 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2020.06.021 · OSTI ID:1635288

^[1]; Liang, Jinhu ^[2]; Dong, Shijun ^[1]; Panigrahy, Snehasish ^[1]; Sahu, Amrit ^[1]; Kukkadapu, Goutham ^[3]; Wagnon, Scott W. ^[3]; Pitz, William J. ^[3]; Curran, Henry J. ^[1]

National Univ. of Ireland, Galway (Ireland)
National Univ. of Ireland, Galway (Ireland); North Univ. of China, Taiyuan (China)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

A single-pulse shock tube study of the pyrolysis of 2% C₂–C₆ 1-alkenes is presented at 2 bar in the temperature range 900–1800 K in the current study. Reactant, intermediate and product species are obtained and quantified using gas chromatography-mass spectrometry (GC–MS) analysis. MS is used for species identification and a flame ionization detector is used for quantification. The experiments show the effect of carbon chain length on the production of smaller C₁–C₃ fragments. A new detailed kinetic mechanism, NUIGMech1.0, is used to simulate the data and the predictions for the major species are satisfactory. The improvement in predictions of the current mechanism, which includes C₆ and C₇ species, is substantial compared to AramcoMech3.0. Kinetic analyses are conducted with the current mechanism to identify the formation and consumption pathways of the quantified species. The experimental data are expected to contribute to a database for the validation of mechanisms at pyrolytic conditions. Additionally, the mechanism aims to provide a fundamental understanding of the pyrolytic chemistry of olefins.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); Science Foundation Ireland; Key R&D Programs in Shanxi Province

Grant/Contract Number:: AC52-07NA27344; 15/IA/3177; 16/SP/3829; 201803D421101

OSTI ID:: 1635288

Alternate ID(s):: OSTI ID: 1671179

Report Number(s):: LLNL-JRNL-795880; 997136

Journal Information:: Combustion and Flame, Vol. 219, Issue na; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
1-alkenes
single-pulse shock tube
gas chromatography mass spectrometry
chemical kinetic modeling

Title: A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes

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Figures / Tables (20)

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Title: A hierarchical single-pulse shock tube pyrolysis study of C₂–C₆ 1-alkenes