New insights into the low-temperature oxidation of 2-methylhexane

Zhandong Wang; Samah Mohamed; Lidong Zhang; Kai Moshammer; Denisia M. Popolan-Vaida; Vijai Shankar; Arnas Lucassen; Lena Ruwe; Nils Hansen; Philippe Dagaut; Mani Sarathy

doi:10.1016/j.proci.2016.06.085

New insights into the low-temperature oxidation of 2-methylhexane

Zhandong Wang, Samah Mohamed, Lidong Zhang, Kai Moshammer, Denisia M. Popolan-Vaida, Vijai Shankar, Arnas Lucassen, Lena Ruwe, Nils Hansen, Philippe Dagaut, Mani Sarathy

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Abstract

In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O2/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% O2 and 76% Ar and the pressure of the reactor was kept at 780Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O2 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 O2 addition reactions are discussed and model calculations were performed that reveal that third O2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. © 2016 The Combustion Institute.

Original language	English (US)
Pages (from-to)	373-382
Number of pages	10
Journal	Proceedings of the Combustion Institute
Volume	36
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2016.06.085
State	Published - Sep 24 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by: King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program; National Key Scientific Instruments and Equipment Development Program of China2012YQ22011305; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National LaboratoryDEAC02-05CH11231; German DFG ProjectKo1363/31-1; European Research Council under FP7/2007-2013/ERC Grant 291049-2G-CSafe; Sandia Corporation, a Lockheed Martin Company, and under National Nuclear Security Administration Contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DEAC02-05CH11231.

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10.1016/j.proci.2016.06.085

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title = "New insights into the low-temperature oxidation of 2-methylhexane",

abstract = "In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O2/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% O2 and 76% Ar and the pressure of the reactor was kept at 780Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O2 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 O2 addition reactions are discussed and model calculations were performed that reveal that third O2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. {\textcopyright} 2016 The Combustion Institute.",

author = "Zhandong Wang and Samah Mohamed and Lidong Zhang and Kai Moshammer and Popolan-Vaida, {Denisia M.} and Vijai Shankar and Arnas Lucassen and Lena Ruwe and Nils Hansen and Philippe Dagaut and Mani Sarathy",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by: King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program; National Key Scientific Instruments and Equipment Development Program of China2012YQ22011305; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National LaboratoryDEAC02-05CH11231; German DFG ProjectKo1363/31-1; European Research Council under FP7/2007-2013/ERC Grant 291049-2G-CSafe; Sandia Corporation, a Lockheed Martin Company, and under National Nuclear Security Administration Contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DEAC02-05CH11231.",

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T1 - New insights into the low-temperature oxidation of 2-methylhexane

AU - Wang, Zhandong

AU - Mohamed, Samah

AU - Zhang, Lidong

AU - Moshammer, Kai

AU - Popolan-Vaida, Denisia M.

AU - Shankar, Vijai

AU - Lucassen, Arnas

AU - Ruwe, Lena

AU - Hansen, Nils

AU - Dagaut, Philippe

AU - Sarathy, Mani

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was supported by: King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program; National Key Scientific Instruments and Equipment Development Program of China2012YQ22011305; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National LaboratoryDEAC02-05CH11231; German DFG ProjectKo1363/31-1; European Research Council under FP7/2007-2013/ERC Grant 291049-2G-CSafe; Sandia Corporation, a Lockheed Martin Company, and under National Nuclear Security Administration Contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DEAC02-05CH11231.

PY - 2016/9/24

Y1 - 2016/9/24

N2 - In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O2/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% O2 and 76% Ar and the pressure of the reactor was kept at 780Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O2 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 O2 addition reactions are discussed and model calculations were performed that reveal that third O2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. © 2016 The Combustion Institute.

AB - In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O2/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% O2 and 76% Ar and the pressure of the reactor was kept at 780Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O2 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 O2 addition reactions are discussed and model calculations were performed that reveal that third O2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. © 2016 The Combustion Institute.

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UR - http://www.sciencedirect.com/science/article/pii/S1540748916301432

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U2 - 10.1016/j.proci.2016.06.085

DO - 10.1016/j.proci.2016.06.085

M3 - Article

SN - 1540-7489

VL - 36

SP - 373

EP - 382

JO - Proceedings of the Combustion Institute

JF - Proceedings of the Combustion Institute

IS - 1

ER -

New insights into the low-temperature oxidation of 2-methylhexane

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