Exploring the negative temperature coefficient behavior of acetaldehyde based on detailed intermediate measurements in a jet-stirred reactor

Tao, Tao; Sun, Wenyu; Hansen, Nils; Jasper, Ahren W.; Moshammer, Kai; Chen, Bingjie; Wang, Zhandong; Huang, Can; Dagaut, Philippe; Yang, Bin

doi:10.1016/j.combustflame.2018.01.048

Title: Exploring the negative temperature coefficient behavior of acetaldehyde based on detailed intermediate measurements in a jet-stirred reactor

Journal Article · Tue Mar 20 00:00:00 EDT 2018 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2018.01.048· OSTI ID:1474084

Tao, Tao ^[1]; Sun, Wenyu ^[1]; Hansen, Nils ^[2]; Jasper, Ahren W. ^[3]; Moshammer, Kai ^[4]; Chen, Bingjie ^[5];

^[5]; Huang, Can ^[1]; Dagaut, Philippe ^[6];

^[1]

Tsinghua Univ., Beijing (China). Center for Combustion Energy. Dept. of Energy and Power Engineering. Key Lab. for Thermal Science and Power Engineering of MOE
Sandia National Lab. (SNL-CA), Livermore, CA (United States). Combustion Research Facility
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
Sandia National Lab. (SNL-CA), Livermore, CA (United States). Combustion Research Facility; Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany). Dept. of Thermophysical Quantities
King Abdullah Univ. of Science and Technology (KAUST), Thuwal (Saudi Arabia). Clean Combustion Research Center (CCRC)
Inst. of Engineering Sciences and Systems (CNRS-INSIS), Orléans (France). Inst. of Combustion, Aerothermal, Reactivity and Environment (ICARE)

Acetaldehyde is an observed emission species and a key intermediate produced during the combustion and low-temperature oxidation of fossil and bio-derived fuels. Investigations into the low-temperature oxidation chemistry of acetaldehyde are essential to develop a better core mechanism and to better understand auto-ignition and cool flame phenomena. Here, the oxidation of acetaldehyde was studied at low-temperatures (528–946 K) in a jet-stirred reactor (JSR) with the corrected residence time of 2.7 s at 700 Torr. This work describes a detailed set of experimental results that capture the negative temperature coefficient (NTC) behavior in the low-temperature oxidation of acetaldehyde. The mole fractions of 28 species were measured as functions of the temperature by employing a vacuum ultra-violet photoionization molecular-beam mass spectrometer. To explain the observed NTC behavior, an updated mechanism was proposed, which well reproduces the concentration profiles of many observed peroxide intermediates. The kinetic analysis based on the updated mechanism reveals that the NTC behavior of acetaldehyde oxidation is caused by the competition between the O2-addition to and the decomposition of the CH3CO radical.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Tsinghua Univ., Beijing (China)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Natural Science Foundation of China (NSFC); China Scholarship Council; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: NA0003525; AC02-05CH11231; AC02-06CH11357; 91741109; 91541113; DEAC02-05CH11231; AC02-06CH11357DOE-BES

OSTI ID:: 1474084

Alternate ID(s):: OSTI ID: 1483651; OSTI ID: 1515794

Report Number(s):: SAND-2018-10256J; 667990

Journal Information:: Combustion and Flame, Vol. 192; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 25 works

Citation information provided by
Web of Science

References (58)

Biofuel Combustion Chemistry: From Ethanol to Biodiesel Kohse-Höinghaus, Katharina; Oßwald, Patrick; Cool, Terrill A. Angewandte Chemie International Edition, Vol. 49, Issue 21 https://doi.org/10.1002/anie.200905335	journal	May 2010
Alcohol combustion chemistry Sarathy, S. Mani; Oßwald, Patrick; Hansen, Nils Progress in Energy and Combustion Science, Vol. 44 https://doi.org/10.1016/j.pecs.2014.04.003	journal	October 2014
Numerical and experimental study of ethanol combustion and oxidation in laminar premixed flames and in jet-stirred reactor Leplat, N.; Dagaut, P.; Togbé, C. Combustion and Flame, Vol. 158, Issue 4 https://doi.org/10.1016/j.combustflame.2010.12.008	journal	April 2011
Computer modeling of cool flames and ignition of acetaldehyde Cavanagh, J.; Cox, R. A.; Olson, Göran Combustion and Flame, Vol. 82, Issue 1 https://doi.org/10.1016/0010-2180(90)90075-3	journal	October 1990
Novel, multiple-stage ignitions in the spontaneous combustion of acetaldehyde Gray, P.; Griffiths, J.; Hasko, S. Combustion and Flame, Vol. 43 https://doi.org/10.1016/0010-2180(81)90015-8	journal	January 1981
The heat release rates and cool flames of acetaldehyde oxidation in a continuously stirred tank reactor Gray, B. F.; Jones, J. C. Combustion and Flame, Vol. 57, Issue 1 https://doi.org/10.1016/0010-2180(84)90132-9	journal	July 1984
Experimental Investigation and Numerical Simulation of the Structure of CH ₃ CHO/O ₂ /Ar Flames at Different Equivalence Ratios Leplat, N.; Vandooren, J. Combustion Science and Technology, Vol. 182, Issue 4-6 https://doi.org/10.1080/00102200903462813	journal	June 2010
Kinetics of premixed acetaldehyde + air flames Christensen, Moah; Abebe, Mengistu T.; Nilsson, Elna J. K. Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.06.136	journal	January 2015
Investigation of the chemical structures of laminar premixed flames fueled by acetaldehyde Tao, Tao; Sun, Wenyu; Yang, Bin Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.030	journal	January 2017
A shock tube study of the thermal decompositions of acetaldehyde and ethylene oxide Kern, R. D.; Singh, H. J.; Xie, K. Current topics in shock waves 17th international symposium on shock waves and shock tubes Bethlehem, Pennsylvania (USA), AIP Conference Proceedings https://doi.org/10.1063/1.39379	conference	January 1990
Shock-tube and modeling study of acetaldehyde pyrolysis and oxidation Yasunaga, Kenji; Kubo, Satoshi; Hoshikawa, Hiroki International Journal of Chemical Kinetics, Vol. 40, Issue 2 https://doi.org/10.1002/kin.20294	journal	January 2007
Acetaldehyde Oxidation in a JSR and Ignition in Shock Waves: Experimental and Comprehensive Kinetic Modeling Dagaut, P.; Reuillon, M.; Voisin, D. Combustion Science and Technology, Vol. 107, Issue 4-6 https://doi.org/10.1080/00102209508907809	journal	January 1995
Acetaldehyde oxidation in the negative temperature coefficient regime: Experimental and modeling results Kaiser, E. W.; Westbrook, C. K.; Pitz, W. J. International Journal of Chemical Kinetics, Vol. 18, Issue 6 https://doi.org/10.1002/kin.550180606	journal	June 1986
Products and Pathways of Aldehydes Oxidation in the Negative Temperature Coefficient Region Barari, Ghazal; Koroglu, Batikan; Masunov, Artëm E. Journal of Energy Resources Technology, Vol. 139, Issue 1 https://doi.org/10.1115/1.4033589	journal	July 2016
Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates Battin-Leclerc, F. Progress in Energy and Combustion Science, Vol. 34, Issue 4 https://doi.org/10.1016/j.pecs.2007.10.002	journal	August 2008
Kinetics of elementary reactions in low-temperature autoignition chemistry Zádor, Judit; Taatjes, Craig A.; Fernandes, Ravi X. Progress in Energy and Combustion Science, Vol. 37, Issue 4 https://doi.org/10.1016/j.pecs.2010.06.006	journal	August 2011
Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O2 Maranzana, Andrea; Barker, John R.; Tonachini, Glauco Physical Chemistry Chemical Physics, Vol. 9, Issue 31 https://doi.org/10.1039/b705116f	journal	January 2007
Alkyl radicals rule the low temperature oxidation of long chain aldehydes Pelucchi, Matteo; Ranzi, Eliseo; Frassoldati, Alessio Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.051	journal	January 2017
Detection and Identification of the Keto-Hydroperoxide (HOOCH ₂ OCHO) and Other Intermediates during Low-Temperature Oxidation of Dimethyl Ether Moshammer, Kai; Jasper, Ahren W.; Popolan-Vaida, Denisia M. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00101	journal	February 2015
Quantification of the Keto-Hydroperoxide (HOOCH ₂ OCHO) and Other Elusive Intermediates during Low-Temperature Oxidation of Dimethyl Ether Moshammer, Kai; Jasper, Ahren W.; Popolan-Vaida, Denisia M. The Journal of Physical Chemistry A, Vol. 120, Issue 40 https://doi.org/10.1021/acs.jpca.6b06634	journal	September 2016
Experimental and modeling investigation of the low-temperature oxidation of n-heptane Herbinet, Olivier; Husson, Benoit; Serinyel, Zeynep Combustion and Flame, Vol. 159, Issue 12 https://doi.org/10.1016/j.combustflame.2012.07.008	journal	December 2012
Additional chain-branching pathways in the low-temperature oxidation of branched alkanes Wang, Zhandong; Zhang, Lidong; Moshammer, Kai Combustion and Flame, Vol. 164 https://doi.org/10.1016/j.combustflame.2015.11.035	journal	February 2016
Studies of a fuel-rich propane flame with photoionization mass spectrometry Cool, Terrill A.; Nakajima, Koichi; Taatjes, Craig A. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.103	journal	January 2005
Absolute photoionization cross-section of the propargyl radical Savee, John D.; Soorkia, Satchin; Welz, Oliver The Journal of Chemical Physics, Vol. 136, Issue 13 https://doi.org/10.1063/1.3698282	journal	April 2012
Near-threshold absolute photoionization cross-sections of some reaction intermediates in combustion Wang, Juan; Yang, Bin; Cool, Terrill A. International Journal of Mass Spectrometry, Vol. 269, Issue 3 https://doi.org/10.1016/j.ijms.2007.10.013	journal	February 2008
Photoionization cross sections for reaction intermediates in hydrocarbon combustion Cool, Terrill A.; Wang, Juan; Nakajima, Koichi International Journal of Mass Spectrometry, Vol. 247, Issue 1-3 https://doi.org/10.1016/j.ijms.2005.08.018	journal	December 2005
VUV Photoionization Cross Sections of HO ₂ , H ₂ O ₂ , and H ₂ CO Dodson, Leah G.; Shen, Linhan; Savee, John D. The Journal of Physical Chemistry A, Vol. 119, Issue 8 https://doi.org/10.1021/jp508942a	journal	February 2015
Absolute photoionization cross-sections of some combustion intermediates Yang, Bin; Wang, Juan; Cool, Terrill A. International Journal of Mass Spectrometry, Vol. 309 https://doi.org/10.1016/j.ijms.2011.09.006	journal	January 2012
Selective detection of isomers with photoionization mass spectrometry for studies of hydrocarbon flame chemistry Cool, Terrill A.; Nakajima, Koichi; Mostefaoui, Toufik A. The Journal of Chemical Physics, Vol. 119, Issue 16 https://doi.org/10.1063/1.1611173	journal	October 2003
A comprehensive experimental and modeling study of isobutene oxidation Zhou, Chong-Wen; Li, Yang; O'Connor, Eoin Combustion and Flame, Vol. 167 https://doi.org/10.1016/j.combustflame.2016.01.021	journal	May 2016
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene Li, Yang; Zhou, Chong-Wen; Somers, Kieran P. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.052	journal	January 2017
A detailed chemical kinetic modeling, ignition delay time and jet-stirred reactor study of methanol oxidation Burke, Ultan; Metcalfe, Wayne K.; Burke, Sinead M. Combustion and Flame, Vol. 165 https://doi.org/10.1016/j.combustflame.2015.11.004	journal	March 2016
An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements Burke, Sinéad M.; Burke, Ultan; Mc Donagh, Reuben Combustion and Flame, Vol. 162, Issue 2 https://doi.org/10.1016/j.combustflame.2014.07.032	journal	February 2015
An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors Burke, Sinéad M.; Metcalfe, Wayne; Herbinet, Olivier Combustion and Flame, Vol. 161, Issue 11 https://doi.org/10.1016/j.combustflame.2014.05.010	journal	November 2014
A Hierarchical and Comparative Kinetic Modeling Study of C ₁ − C ₂ Hydrocarbon and Oxygenated Fuels : KINETIC STUDY OF C Metcalfe, Wayne K.; Burke, Sinéad M.; Ahmed, Syed S. International Journal of Chemical Kinetics, Vol. 45, Issue 10 https://doi.org/10.1002/kin.20802	journal	August 2013
An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures Kéromnès, Alan; Metcalfe, Wayne K.; Heufer, Karl A. Combustion and Flame, Vol. 160, Issue 6 https://doi.org/10.1016/j.combustflame.2013.01.001	journal	June 2013
Experimental and modeling study of the oxidation of n- and iso-butanal Veloo, Peter S.; Dagaut, Philippe; Togbé, Casimir Combustion and Flame, Vol. 160, Issue 9 https://doi.org/10.1016/j.combustflame.2013.03.018	journal	September 2013
Ab initio and kinetic modeling studies of formic acid oxidation Marshall, Paul; Glarborg, Peter Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.091	journal	January 2015
Experimental and modeling efforts towards a better understanding of the high-temperature combustion kinetics of C3C5 ethyl esters Sun, Wenyu; Tao, Tao; Zhang, Ruzheng Combustion and Flame, Vol. 185 https://doi.org/10.1016/j.combustflame.2017.07.013	journal	November 2017
Laminar burning velocity of acetic acid + air flames Christensen, Moah; Konnov, Alexander A. Combustion and Flame, Vol. 170 https://doi.org/10.1016/j.combustflame.2016.05.007	journal	August 2016
Thermochemical and Kinetic Analysis of the Acetyl Radical (CH ₃ C ^• O) + O ₂ Reaction System Lee, Jongwoo; Chen, Chiung-Ju; Bozzelli, Joseph W. The Journal of Physical Chemistry A, Vol. 106, Issue 31 https://doi.org/10.1021/jp014443g	journal	August 2002
Theoretical Chemical Kinetic Study of the H-Atom Abstraction Reactions from Aldehydes and Acids by Ḣ Atoms and ȮH, HȮ ₂ , and ĊH ₃ Radicals Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 118, Issue 51 https://doi.org/10.1021/jp5072814	journal	October 2014
An experimental and kinetic modeling study of premixed nitroethane flames at low pressure Zhang, Kuiwen; Zhang, Lidong; Xie, Mingfeng Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.010	journal	January 2013
Ab initio study of the OH + CH2O reaction: The effect of the OH··OCH2 complex on the H-abstraction kinetics Xu, Shucheng; Zhu, R. S.; Lin, M. C. International Journal of Chemical Kinetics, Vol. 38, Issue 5 https://doi.org/10.1002/kin.20166	journal	January 2006
The reaction of OH with acetaldehyde and deuterated acetaldehyde: Further insight into the reaction mechanism at both low and elevated temperatures Taylor, Philip H.; Yamada, Takahiro; Marshall, Paul International Journal of Chemical Kinetics, Vol. 38, Issue 8 https://doi.org/10.1002/kin.20179	journal	January 2006
Rate coefficients for the OH + acetaldehyde (CH ₃ CHO) reaction between 204 and 373 K Zhu, Lei; Talukdar, Ranajit K.; Burkholder, James B. International Journal of Chemical Kinetics, Vol. 40, Issue 10 https://doi.org/10.1002/kin.20346	journal	October 2008
Kinetic and mechanistic studies of the reaction of hydroxyl radicals with acetaldehyde over an extended temperature range Taylor, Philip H.; Rahman, M. S.; Arif, M. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80252-9	journal	January 1996
On the Importance of Prereactive Complexes in Molecule−Radical Reactions: Hydrogen Abstraction from Aldehydes by OH Alvarez-Idaboy, J. R.; Mora-Diez, Nelaine; Boyd, Russell J. Journal of the American Chemical Society, Vol. 123, Issue 9 https://doi.org/10.1021/ja003372g	journal	February 2001
Reaction between OH and CH3CHO Cameron, Melanie; Sivakumaran, V.; Dillon, Terry J. Physical Chemistry Chemical Physics, Vol. 4, Issue 15 https://doi.org/10.1039/b202586h	journal	June 2002
Mechanism of the reaction of OH radicals with acetone and acetaldehyde at 251 and 296 K Tyndall, Geoffrey S.; Orlando, John J.; Wallington, Timothy J. Physical Chemistry Chemical Physics, Vol. 4, Issue 11 https://doi.org/10.1039/b111195g	journal	April 2002
Kinetic Study of the Reaction of Acetaldehyde with OH ^† Wang, Jinjin; Chen, Hongbing; Glass, Graham P. The Journal of Physical Chemistry A, Vol. 107, Issue 49 https://doi.org/10.1021/jp036114p	journal	December 2003
Experimental and theoretical studies of gas phase NO3 and OH radical reactions with formaldehyde, acetaldehyde and their isotopomersElectronic supplementary information (ESI) available: program package FACSIMILE for simulation of the complex set of reactions and the kinetics of the reactor system. Kinetic data from the acetaldehyde studies, the spectral ranges and the compounds included in the subtraction procedures, and a full report of the statistical analyses. Calculated energies of the reactants, intermediate stationary points of the potential energy surface, and the products. Calculated vibrational wavenumbers of the reactants and transition states. See http://www.rsc.org/suppdata/cp/b2/b211234p/ D'Anna, Barbara; Bakken, Vebjørn; Are Beukes, Jon Physical Chemistry Chemical Physics, Vol. 5, Issue 9 https://doi.org/10.1039/b211234p	journal	March 2003
Pressure dependent OH yields in the reactions of CH3CO and HOCH2CO with O2 Groß, C. B. M.; Dillon, T. J.; Crowley, J. N. Physical Chemistry Chemical Physics, Vol. 16, Issue 22 https://doi.org/10.1039/c4cp01108b	journal	January 2014
Branching Fractions for H ₂ O Forming Channels of the Reaction of OH Radicals with Acetaldehyde Butkovskaya, N. I.; Kukui, A.; Le Bras, G. The Journal of Physical Chemistry A, Vol. 108, Issue 7 https://doi.org/10.1021/jp036740m	journal	January 2004
Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of the n -Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals da Silva, Gabriel; Bozzelli, Joseph W. The Journal of Physical Chemistry A, Vol. 110, Issue 48 https://doi.org/10.1021/jp063772b	journal	December 2006
Three methods to measure RH bond energies Berkowitz, Joseph; Ellison, G. Barney; Gutman, David The Journal of Physical Chemistry, Vol. 98, Issue 11 https://doi.org/10.1021/j100062a009	journal	March 1994
Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry, Organic Species: Supplement VII Atkinson, R.; Baulch, D. L.; Cox, R. A. Journal of Physical and Chemical Reference Data, Vol. 28, Issue 2 https://doi.org/10.1063/1.556048	journal	March 1999
Temperature Coefficients of Rates of Ethyl Radical Reactions with HBr and Br in the 228−368 K Temperature Range at Millitorr Pressures Dobis, Otto; Benson, Sidney W. The Journal of Physical Chemistry A, Vol. 101, Issue 34 https://doi.org/10.1021/jp970822r	journal	August 1997

Similar Records

A further experimental and modeling study of acetaldehyde combustion kinetics

Journal Article · Wed Jul 11 00:00:00 EDT 2018 · Combustion and Flame · OSTI ID:1474084

Tao, Tao; Kang, Shiqing; Sun, Wenyu; +6 more

Low- and intermediate-temperature oxidation of dimethyl ether up to 100 atm in a supercritical pressure jet-stirred reactor

Journal Article · Wed Feb 23 00:00:00 EST 2022 · Combustion and Flame · OSTI ID:1474084

Yan, Chao; Zhao, Hao; Wang, Ziyu; +6 more

Chemical insights into the multi-regime low-temperature oxidation of di-n-propyl ether: Jet-stirred reactor experiments and kinetic modeling

Journal Article · Wed Jul 28 00:00:00 EDT 2021 · Combustion and Flame · OSTI ID:1474084

Fan, Xuefeng; Sun, Wenyu; Gao, Yi; +4 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
acetaldehyde
negative temperature coefficient
jet-stirred reactor
molecular-beam mass spectrometry

Title: Exploring the negative temperature coefficient behavior of acetaldehyde based on detailed intermediate measurements in a jet-stirred reactor

Citation Formats

References (58)

Similar Records

Related Subjects