Journal
PROCEEDINGS OF THE COMBUSTION INSTITUTE
Volume 36, Issue 1, Pages 373-382Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.proci.2016.06.085
Keywords
Auto-oxidation; Highly oxidized multifunctional molecules; Peroxides; Alternative isomerization; Synchrotron VUV photoionization mass spectrometry
Funding
- King Abdullah University of Science and Technology (KAUST)
- Saudi Aramco under FUEL-COM program
- National Key Scientific Instruments and Equipment Development Program of China [2012YQ22011305]
- Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National Laboratory [DEAC02-05CH11231]
- German DFG Project [Ko1363/31-1]
- European Research Council [291049-2G-CSafe]
- Sandia Corporation
- Lockheed Martin Company
- National Nuclear Security Administration [DE-AC04-94-AL85000]
- Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DEAC02-05CH11231]
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In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O-2/Ar mixture in a jet-stirred reactor coupled with synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry. The initial gas mixture was composed of 2% 2-methyhexane, 22% O-2 and 76% Ar and the pressure of the reactor was kept at 780 Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O-2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O-2 addition and subsequent reactions leading to C7H14O5 (keto-dihydroperoxide and dihydroperoxy cyclic ether) and C7H12O4 (diketo-hydroperoxide and keto-hydroperoxy cyclic ether) species. The kinetics of the third O-2 addition reactions are discussed and model calculations were performed that reveal that third O-2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. (C) 2016 by The Combustion Institute. Published by Elsevier Inc.
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