Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22)

Zhao, Long; Yang, Tao; Kaiser, Ralf I.; Troy, Tyler P.; Ahmed, Musahid; Belisario-Lara, Daniel; Ribeiro, Joao Marcelo; Mebel, Alexander M.

doi:10.1021/acs.jpca.6b11472

Title: Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)

Journal Article · Mon Jan 16 00:00:00 EST 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.6b11472· OSTI ID:1459383

Zhao, Long ^[1];

^[1];

^[1]; Troy, Tyler P. ^[2]; Ahmed, Musahid ^[2]; Belisario-Lara, Daniel ^[3]; Ribeiro, Joao Marcelo ^[3];

^[3]

Univ. of Hawaii, Honolulu, HI (United States). Dept. of Chemistry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Florida International Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry

Exploiting a high temperature chemical reactor, we explored in this paper the pyrolysis of helium-seeded n-decane as a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) over a temperature range of 1100–1600 K at a pressure of 600 Torr. The nascent products were identified in situ in a supersonic molecular beam via single photon vacuum ultraviolet (VUV) photoionization coupled with a mass spectroscopic analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). Our studies probe, for the first time, the initial reaction products formed in the decomposition of n-decane—including radicals and thermally labile closed-shell species effectively excluding mass growth processes. The present study identified 18 products: molecular hydrogen (H₂), C2 to C7 1-alkenes [ethylene (C₂H₄) to 1-heptene (C₇H₁₄)], C1–C3 radicals [methyl (CH₃), vinyl (C₂H₃), ethyl (C₂H₅), propargyl (C₃H₃), allyl (C₃H₅)], small C1–C3 hydrocarbons [methane (CH₄), acetylene (C₂H₂), allene (C₃H₄), methylacetylene (C₃H₄)], along with higher-order reaction products [1,3-butadiene (C₄H₆), 2-butene (C₄H₈)]. On the basis of electronic structure calculations, n-decane decomposes initially by C–C bond cleavage (excluding the terminal C–C bonds) producing a mixture of alkyl radicals from ethyl to octyl. These alkyl radicals are unstable under the experimental conditions and rapidly dissociate by C–C bond β-scission to split ethylene (C₂H₄) plus a 1-alkyl radical with the number of carbon atoms reduced by two and 1,4-, 1,5-, 1,6-, or 1,7-H shifts followed by C–C β-scission producing alkenes from propene to 1-octene in combination with smaller 1-alkyl radicals. The higher alkenes become increasingly unstable with rising temperature. When the C–C β-scission continues all the way to the propyl radical (C₃H₇), it dissociates producing methyl (CH₃) plus ethylene (C₂H₄). Also, at higher temperatures, hydrogen atoms can abstract hydrogen from C₁₀H₂₂ to yield n-decyl radicals, while methyl (CH₃) can also abstract hydrogen or recombine with hydrogen to form methane. Finally, these n-decyl radicals can decompose via C–C-bond β-scission to C3 to C9 alkenes.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: AC02-05CH11231; FA9550-15-1-0011

OSTI ID:: 1459383

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 121, Issue 6; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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