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

Fan, Xuefeng; Sun, Wenyu; Gao, Yi; Hansen, Nils; Chen, Bingjie; Pitsch, Heinz; Yang, Bin

doi:10.1016/j.combustflame.2021.111592

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

DOI:https://doi.org/10.1016/j.combustflame.2021.111592· OSTI ID:1822250

Fan, Xuefeng ^[1]; Sun, Wenyu ^[1]; Gao, Yi ^[1]; Hansen, Nils ^[2]; ^[3]; Pitsch, Heinz ^[3]; Yang, Bin ^[1]

Tsinghua Univ., Beijing (China)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
RWTH Aachen Univ. (Germany)

To further understand the combustion characteristics and the reaction pathways of acyclic ethers, in this work the oxidation of di-n-propyl ether (DPE) was investigated in a jet-stirred reactor (JSR) combined with a photoionization molecular-beam mass spectrometer. The experiments were carried out at near-atmospheric pressure (700 Torr) and over a temperature range of 425–850 K. Based on the experimental data and previous studies on ether oxidation, a new kinetic model was constructed and used to interpret the oxidation chemistry of DPE. In DPE oxidation, a high reactivity at low temperatures and two negative temperature coefficient (NTC) zones were observed. These behaviors are explained in this work by taking advantage of the obtained species information and the modeling analyses: the two NTC zones are caused by the competition of chain branching and termination reactions of the fuel itself and specific oxidation intermediates, respectively. Furthermore, the general requirements to have double-NTC behavior are discussed. A variety of crucial fuel-specific C₆ species, such as ketohydroperoxides and diones, were detected in the species pool of DPE oxidation. Their formation pathways are illuminated based on rate-of-production (ROP) analyses. Propanal was identified as the most abundant small molecule intermediate, and its related reactions have an important impact on the oxidation process of DPE. Both acetic acid and propionic acid were detected in high concentrations. A new formation pathway of propionic acid is proposed and incorporated into the kinetic model to achieve a more accurate prediction for propionic acid mole fractions.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NSFC); German Research Foundation (DFG)

Grant/Contract Number:: NA0003525

OSTI ID:: 1822250

Report Number(s):: SAND--2021-8899J; 699969

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 233; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

A comprehensive modeling study of iso-octane oxidation Curran, H. Combustion and Flame, Vol. 129, Issue 3 https://doi.org/10.1016/S0010-2180(01)00373-X	journal	May 2002
Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20 Sarathy, S. M.; Westbrook, C. K.; Mehl, M. Combustion and Flame, Vol. 158, Issue 12 https://doi.org/10.1016/j.combustflame.2011.05.007	journal	December 2011
An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures Burke, Ultan; Somers, Kieran P.; O’Toole, Peter Combustion and Flame, Vol. 162, Issue 2 https://doi.org/10.1016/j.combustflame.2014.08.014	journal	February 2015
Experimental and kinetic modeling study of the low- and intermediate-temperature oxidation of dimethyl ether Wang, Zhandong; Zhang, Xiaoyuan; Xing, Lili Combustion and Flame, Vol. 162, Issue 4 https://doi.org/10.1016/j.combustflame.2014.10.003	journal	April 2015
New reaction classes in the kinetic modeling of low temperature oxidation of n-alkanes Ranzi, Eliseo; Cavallotti, Carlo; Cuoci, Alberto Combustion and Flame, Vol. 162, Issue 5 https://doi.org/10.1016/j.combustflame.2014.11.030	journal	May 2015
A chemical kinetic study of the oxidation of dibutyl-ether in a jet-stirred reactor Thion, Sébastien; Togbé, Casimir; Serinyel, Zeynep Combustion and Flame, Vol. 185 https://doi.org/10.1016/j.combustflame.2017.06.019	journal	November 2017
Exploring the negative temperature coefficient behavior of acetaldehyde based on detailed intermediate measurements in a jet-stirred reactor Tao, Tao; Sun, Wenyu; Hansen, Nils Combustion and Flame, Vol. 192 https://doi.org/10.1016/j.combustflame.2018.01.048	journal	June 2018
An experimental chemical kinetic study of the oxidation of diethyl ether in a jet-stirred reactor and comprehensive modeling Serinyel, Zeynep; Lailliau, Maxence; Thion, Sébastien Combustion and Flame, Vol. 193 https://doi.org/10.1016/j.combustflame.2018.04.002	journal	July 2018
Exploration of the oxidation chemistry of dimethoxymethane: Jet-stirred reactor experiments and kinetic modeling Sun, Wenyu; Tao, Tao; Lailliau, Maxence Combustion and Flame, Vol. 193 https://doi.org/10.1016/j.combustflame.2018.04.008	journal	July 2018
Probing the low-temperature chemistry of di-n-butyl ether: Detection of previously unobserved intermediates Tran, Luc-Sy; Wullenkord, Julia; Li, Yuyang Combustion and Flame, Vol. 210 https://doi.org/10.1016/j.combustflame.2019.08.022	journal	December 2019
A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes Nagaraja, Shashank S.; Liang, Jinhu; Dong, Shijun Combustion and Flame, Vol. 219 https://doi.org/10.1016/j.combustflame.2020.06.021	journal	September 2020
Oxidation of di-n-butyl ether: Experimental characterization of low-temperature products in JSR and RCM Belhadj, Nesrine; Benoit, Roland; Dagaut, Philippe Combustion and Flame, Vol. 222 https://doi.org/10.1016/j.combustflame.2020.08.037	journal	December 2020
A comprehensive experimental and kinetic modeling study of 1- and 2-pentene Dong, Shijun; Zhang, Kuiwen; Ninnemann, Erik M. Combustion and Flame, Vol. 223 https://doi.org/10.1016/j.combustflame.2020.09.012	journal	January 2021
A chemical kinetic perspective on the low-temperature oxidation of propane/propene mixtures through experiments and kinetic analyses Ramalingam, Ajoy; Panigrahy, Snehasish; Fenard, Yann Combustion and Flame, Vol. 223 https://doi.org/10.1016/j.combustflame.2020.10.020	journal	January 2021
Understanding the antagonistic effect of methanol as a component in surrogate fuel models: A case study of methanol/n-heptane mixtures Wu, Yingtao; Panigrahy, Snehasish; Sahu, Amrit B. Combustion and Flame, Vol. 226 https://doi.org/10.1016/j.combustflame.2020.12.006	journal	April 2021
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms Gao, Connie W.; Allen, Joshua W.; Green, William H. Computer Physics Communications, Vol. 203 https://doi.org/10.1016/j.cpc.2016.02.013	journal	June 2016
Progress in detailed kinetic modeling of the combustion of oxygenated components of biofuels Tran, Luc Sy; Sirjean, Baptiste; Glaude, Pierre-Alexandre Energy, Vol. 43, Issue 1 https://doi.org/10.1016/j.energy.2011.11.013	journal	July 2012
A high pressure oxidation study of di-n-propyl ether Serinyel, Zeynep; Lailliau, Maxence; Dayma, Guillaume Fuel, Vol. 263 https://doi.org/10.1016/j.fuel.2019.116554	journal	March 2020
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
Advances and challenges in laminar flame experiments and implications for combustion chemistry Egolfopoulos, F. N.; Hansen, N.; Ju, Y. Progress in Energy and Combustion Science, Vol. 43 https://doi.org/10.1016/j.pecs.2014.04.004	journal	August 2014
Exploring hydroperoxides in combustion: History, recent advances and perspectives Wang, Zhandong; Herbinet, Olivier; Hansen, Nils Progress in Energy and Combustion Science, Vol. 73 https://doi.org/10.1016/j.pecs.2019.02.003	journal	July 2019
Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry Qi, Fei Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.09.002	journal	January 2013
A computational study on the kinetics of unimolecular reactions of ethoxyethylperoxy radicals employing CTST and VTST Sakai, Yasuyuki; Ando, Hiromitsu; Chakravarty, Harish Kumar Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.099	journal	January 2015
Low-temperature gas-phase oxidation of diethyl ether: Fuel reactivity and fuel-specific products Tran, Luc-Sy; Herbinet, Olivier; Li, Yuyang Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.05.135	journal	January 2019
Insights into the oxidation kinetics of a cetane improver – 1,2-dimethoxyethane (1,2-DME) with experimental and modeling methods Sun, Wenyu; Lailliau, Maxence; Serinyel, Zeynep Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.06.077	journal	January 2019
Analysis of acetic acid gas phase reactivity: Rate constant estimation and kinetic simulations Cavallotti, Carlo; Pelucchi, Matteo; Frassoldati, Alessio Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.06.137	journal	January 2019
An experimental and kinetic modeling study of the auto-ignition of natural gas blends containing C1–C7 alkanes El-Sabor Mohamed, A. Abd; Panigrahy, Snehasish; Sahu, Amrit Bikram Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.06.015	journal	January 2021
Characterizing the fuel-specific combustion chemistry of acetic acid and propanoic acid: Laminar flame propagation and kinetic modeling studies Zhang, Xiaoyuan; Mei, Bowen; Ma, Siyuan Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.06.220	journal	January 2021
Exploring the oxidation chemistry of diisopropyl ether: Jet-stirred reactor experiments and kinetic modeling Fan, Xuefeng; Sun, Wenyu; Liu, Zhongkai Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.06.242	journal	January 2021
Oxidation of di-n-propyl ether: Characterization of low-temperature products Belhadj, Nesrine; Benoit, Roland; Dagaut, Philippe Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.06.350	journal	January 2021
Towards predictive combustion kinetic models: Progress in model analysis and informative experiments Yang, Bin Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.11.002	journal	January 2021
Alcohol and ether as alternative fuels in spark ignition engine: A review Awad, Omar I.; Mamat, R.; Ali, Obed M. Renewable and Sustainable Energy Reviews, Vol. 82 https://doi.org/10.1016/j.rser.2017.09.074	journal	February 2018
Comprehensive Experimental and Simulation Study of the Ignition Delay Time Characteristics of Binary Blended Methane, Ethane, and Ethylene over a Wide Range of Temperature, Pressure, Equivalence Ratio, and Dilution Baigmohammadi, Mohammadreza; Patel, Vaibhav; Nagaraja, Shashank Energy & Fuels, Vol. 34, Issue 7 https://doi.org/10.1021/acs.energyfuels.0c00960	journal	June 2020
Extreme Low-Temperature Combustion Chemistry: Ozone-Initiated Oxidation of Methyl Hexanoate Rousso, Aric C.; Jasper, Ahren W.; Ju, Yiguang The Journal of Physical Chemistry A, Vol. 124, Issue 48 https://doi.org/10.1021/acs.jpca.0c07584	journal	November 2020
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
Experimental and Modeling Investigation of the Low-Temperature Oxidation of Dimethyl Ether Rodriguez, Anne; Frottier, Ophélie; Herbinet, Olivier The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b01939	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
A Shock Tube Study of n - and iso- Propanol Ignition Johnson, Michael V.; Goldsborough, S. Scott; Serinyel, Zeynep Energy & Fuels, Vol. 23, Issue 12 https://doi.org/10.1021/ef900726j	journal	December 2009
New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides Jalan, Amrit; Alecu, Ionut M.; Meana-Pañeda, Rubén Journal of the American Chemical Society, Vol. 135, Issue 30 https://doi.org/10.1021/ja4034439	journal	July 2013
High-Pressure Rate Rules for Alkyl + O ₂ Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich The Journal of Physical Chemistry A, Vol. 115, Issue 46 https://doi.org/10.1021/jp2079204	journal	November 2011
High-Pressure Rate Rules for Alkyl + O ₂ Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals Villano, Stephanie M.; Huynh, Lam K.; Carstensen, Hans-Heinrich The Journal of Physical Chemistry A, Vol. 116, Issue 21 https://doi.org/10.1021/jp3023887	journal	May 2012
Rate Constant Calculations of H-Atom Abstraction Reactions from Ethers by HȮ ₂ Radicals Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 118, Issue 8 https://doi.org/10.1021/jp412496g	journal	February 2014
Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors Sharma, Sandeep; Raman, Sumathy; Green, William H. The Journal of Physical Chemistry A, Vol. 114, Issue 18 https://doi.org/10.1021/jp9098792	journal	May 2010
An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3−x(CH3)x, x = 0–2, by ˙OH; mechanism and kinetics Zhou, Chong-Wen; Simmie, John M.; Curran, Henry J. Physical Chemistry Chemical Physics, Vol. 12, Issue 26 https://doi.org/10.1039/c002911d	journal	January 2010
To Better Understand the Formation of Short-Chain Acids in Combustion Systems Battin-Leclerc, F.; Konnov, A. A.; Jaffrezo, J. L. Combustion Science and Technology, Vol. 180, Issue 2 https://doi.org/10.1080/00102200701740782	journal	December 2007
Low-Temperature Autoignition of Diethyl Ether/O ₂ Mixtures: Mechanistic Considerations and Kinetic Modeling Eble, Julia; Kiecherer, Johannes; Olzmann, Matthias Zeitschrift für Physikalische Chemie, Vol. 231, Issue 10 https://doi.org/10.1515/zpch-2016-0959	journal	May 2017

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

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