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Title: Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)

Abstract

In this paper, we investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane—including radicals and thermally labile closed-shell species—were probed in experiments, which effectively exclude mass growth processes. A total of 15 different products were identified, such as molecular hydrogen (H2), C2 to C7 1-alkenes [ethylene (C2H4) to 1-heptene (C7H14)], C1–C3 radicals [methyl (CH3), ethyl (C2H5), allyl (C3H5)], small C1–C3 hydrocarbons [acetylene (C2H2), allene (C3H4), methylacetylene (C3H4)], as well as the reaction products [1,3-butadiene (C4H6), 2-butene (C4H8)] attributed to higher-order processes. Electronic structure calculations carried out at the G3(CCSD,MP2)//B3LYP/6-311G(d,p) level of theory combined with RRKM/master equation of rate constants for relevant reaction steps showed that n-dodecane decomposes initially by a nonterminal C–C bond cleavage and producingmore » a mixture of alkyl radicals from ethyl to decyl with approximately equal branching ratios. The alkyl radicals appear to be unstable under the experimental conditions and to rapidly dissociate either directly by C–C bond β-scission to produce ethylene (C2H4) plus a smaller 1-alkyl radical with the number of carbon atoms diminished by two or via 1,5-, 1,6-, or 1,7- 1,4-, 1,9-, or 1,8-H shifts followed by C–C β-scission producing alkenes from propene to 1-nonene together with smaller 1-alkyl radicals. The stability and hence the branching ratios of higher alkenes decrease as temperature increases. The C–C β-scission continues all the way to the propyl radical (C3H7), which dissociates to methyl (CH3) plus ethylene (C2H4). Finally, in addition, at higher temperatures, another mechanism can contribute, in which hydrogen atoms abstract hydrogen from C12H26 producing various n-dodecyl radicals and these radicals then decompose by C–C bond β-scission to C3 to C11 alkenes.« less

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [1];  [2];  [2];  [3];  [3]; ORCiD logo [3]
+ Show Author Affiliations
  1. Univ. of Hawaii, Honolulu, HI (United States). Dept. of Chemistry
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
  3. Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1459384
Grant/Contract Number:  
AC02-05CH11231; FA9550-15-1-0011
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 121; Journal Issue: 6; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhao, Long, Yang, Tao, Kaiser, Ralf I., Troy, Tyler P., Ahmed, Musahid, Ribeiro, Joao Marcelo, Belisario-Lara, Daniel, and Mebel, Alexander M. Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26). United States: N. p., 2017. Web. doi:10.1021/acs.jpca.6b11817.
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Zhao, Long, Yang, Tao, Kaiser, Ralf I., Troy, Tyler P., Ahmed, Musahid, Ribeiro, Joao Marcelo, Belisario-Lara, Daniel, & Mebel, Alexander M. Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26). United States. https://doi.org/10.1021/acs.jpca.6b11817
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Zhao, Long, Yang, Tao, Kaiser, Ralf I., Troy, Tyler P., Ahmed, Musahid, Ribeiro, Joao Marcelo, Belisario-Lara, Daniel, and Mebel, Alexander M. Mon . "Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)". United States. https://doi.org/10.1021/acs.jpca.6b11817. https://www.osti.gov/servlets/purl/1459384.
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@article{osti_1459384,
title = {Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26)},
author = {Zhao, Long and Yang, Tao and Kaiser, Ralf I. and Troy, Tyler P. and Ahmed, Musahid and Ribeiro, Joao Marcelo and Belisario-Lara, Daniel and Mebel, Alexander M.},
abstractNote = {In this paper, we investigated temperature-dependent products in the pyrolysis of helium-seeded n-dodecane, which represents a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) aviation fuel. The experiments were performed in a high temperature chemical reactor over a temperature range of 1200 K to 1600 K at a pressure of 600 Torr, with in situ identification of the nascent products in a supersonic molecular beam using single photon vacuum ultraviolet (VUV) photoionization coupled with the analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). For the first time, the initial decomposition products of n-dodecane—including radicals and thermally labile closed-shell species—were probed in experiments, which effectively exclude mass growth processes. A total of 15 different products were identified, such as molecular hydrogen (H2), C2 to C7 1-alkenes [ethylene (C2H4) to 1-heptene (C7H14)], C1–C3 radicals [methyl (CH3), ethyl (C2H5), allyl (C3H5)], small C1–C3 hydrocarbons [acetylene (C2H2), allene (C3H4), methylacetylene (C3H4)], as well as the reaction products [1,3-butadiene (C4H6), 2-butene (C4H8)] attributed to higher-order processes. Electronic structure calculations carried out at the G3(CCSD,MP2)//B3LYP/6-311G(d,p) level of theory combined with RRKM/master equation of rate constants for relevant reaction steps showed that n-dodecane decomposes initially by a nonterminal C–C bond cleavage and producing a mixture of alkyl radicals from ethyl to decyl with approximately equal branching ratios. The alkyl radicals appear to be unstable under the experimental conditions and to rapidly dissociate either directly by C–C bond β-scission to produce ethylene (C2H4) plus a smaller 1-alkyl radical with the number of carbon atoms diminished by two or via 1,5-, 1,6-, or 1,7- 1,4-, 1,9-, or 1,8-H shifts followed by C–C β-scission producing alkenes from propene to 1-nonene together with smaller 1-alkyl radicals. The stability and hence the branching ratios of higher alkenes decrease as temperature increases. The C–C β-scission continues all the way to the propyl radical (C3H7), which dissociates to methyl (CH3) plus ethylene (C2H4). Finally, in addition, at higher temperatures, another mechanism can contribute, in which hydrogen atoms abstract hydrogen from C12H26 producing various n-dodecyl radicals and these radicals then decompose by C–C bond β-scission to C3 to C11 alkenes.},
doi = {10.1021/acs.jpca.6b11817},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 6,
volume = 121,
place = {United States},
year = {Mon Jan 16 00:00:00 EST 2017},
month = {Mon Jan 16 00:00:00 EST 2017}
}
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journal, February 2008

  • Wang, Juan; Yang, Bin; Cool, Terrill A.
  • International Journal of Mass Spectrometry, Vol. 269, Issue 3
  • DOI: 10.1016/j.ijms.2007.10.013

Determination of absolute photoionization cross-sections of alkanes and cyclo -alkanes
journal, May 2010

  • Zhou, Zhongyue; Zhang, Lidong; Xie, Mingfeng
  • Rapid Communications in Mass Spectrometry, Vol. 24, Issue 9
  • DOI: 10.1002/rcm.4523
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    Works referencing / citing this record:

    Enthalpy of Combustion on n -Alkanes. Quantum Chemical Calculations up to n -C 60 H 122 and Power Law Distributions
    journal, August 2018

    • Audran, Gérard; Marque, Sylvain R. A.; Siri, Didier
    • ChemistrySelect, Vol. 3, Issue 31
    • DOI: 10.1002/slct.201802021

    Reactivity of the Indenyl Radical (C 9 H 7 ) with Acetylene (C 2 H 2 ) and Vinylacetylene (C 4 H 4 )
    journal, April 2019

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