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

Yan, Chao; Zhao, Hao; Wang, Ziyu; Song, Guohui; Lin, Ying; Mulvihill, Clayton R.; Jasper, Ahren W.; Klippenstein, Stephen J.; Ju, Yiguang

doi:10.1016/j.combustflame.2022.112059

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

Journal Article · Tue Feb 22 23:00:00 EST 2022 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2022.112059· OSTI ID:1865797

Yan, Chao ^[1]; ^[2]; ^[2]; Song, Guohui ^[2]; Lin, Ying ^[2]; Mulvihill, Clayton R. ^[3]; Jasper, Ahren W. ^[3]; Klippenstein, Stephen J. ^[3]; Ju, Yiguang ^[2]

Princeton Univ., NJ (United States); Princeton University
Princeton Univ., NJ (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Understanding the low- and intermediate-temperature oxidation chemistry of oxygenated fuels like dimethyl ether (DME) at high pressure is paramount to the development of advanced engines with low carbon emissions. The supercritical pressure jet-stirred reactor (SP-JSR) recently developed at Princeton provides a new platform for conducting kinetic studies at low and intermediate temperatures at extremely high pressures with a uniform temperature distribution and a short flow residence time. This paper uses the SP-JSR to investigate DME oxidation at equivalence ratios of 0.175, 1.0, and 1.72, for pressures of 10 and 100 atm, and temperatures ranging from 400 to 900 K. The results demonstrate weakened NTC behavior at 100 atm relative to 10 atm due to increased flux through QOOH + O₂ = O₂QOOH relative to QOOH = 2 CH₂O + OH at 100 atm. Furthermore, the intermediate-temperature oxidation window is shifted to lower temperatures at 100 atm. The experimental data are compared with several chemical kinetic models from the literature. The existing models are seen to agree quite well with the experimental data at 10 atm. However, the models fail to properly capture the NTC behavior at 100 atm. Reaction pathway analyses indicate that both the low- and intermediate-temperature chemistries are controlled by RO₂ consumption pathways. The reaction rates for several of the important reactions, such as DME + OH = CH₃OCH₂ + H₂O, H₂O₂ (+M) = 2 OH (+M), and 2 HO₂ = 2 OH + O₂ are updated in this work. Furthermore, the updated model improves the predictability for all key species compared to the original model.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; US Army Research Office (ARO)

Grant/Contract Number:: SC0021135; AC02-06CH11357

OSTI ID:: 1865797

Alternate ID(s):: OSTI ID: 1891160
OSTI ID: 1958310

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Vol. 243; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (41)

A wide range modeling study of dimethyl ether oxidation Curran, H. J.; Pitz, W. J.; Westbrook, C. K. International Journal of Chemical Kinetics, Vol. 30, Issue 3 https://doi.org/10.1002/(SICI)1097-4601(1998)30:3<229::AID-KIN9>3.0.CO;2-U	journal	January 1998
The reaction kinetics of dimethyl ether. I: High-temperature pyrolysis and oxidation in flow reactors Fischer, S. L.; Dryer, F. L.; Curran, H. J. International Journal of Chemical Kinetics, Vol. 32, Issue 12 https://doi.org/10.1002/1097-4601(2000)32:12<713::AID-KIN1>3.0.CO;2-9	journal	January 2000
Thermal decomposition reaction and a comprehensive kinetic model of dimethyl ether Zhao, Zhenwei; Chaos, Marcos; Kazakov, Andrei International Journal of Chemical Kinetics, Vol. 40, Issue 1 https://doi.org/10.1002/kin.20285	journal	January 2008
Experimental measurements and kinetic modeling of CO/H ₂ /O ₂ /NO _x conversion at high pressure Rasmussen, Christian Lund; Hansen, Jørn; Marshall, Paul International Journal of Chemical Kinetics, Vol. 40, Issue 8 https://doi.org/10.1002/kin.20327	journal	August 2008
Kinetics modeling of shock-induced ignition in low-dilution CH4/O2 mixtures at high pressures and intermediate temperatures Petersen, E.; Davidson, D.; Hanson, R. Combustion and Flame, Vol. 117, Issue 1-2 https://doi.org/10.1016/S0010-2180(98)00111-4	journal	April 1999
Chemical kinetic study of dimethylether oxidation in a jet stirred reactor from 1 to 10 ATM: Experiments and kinetic modeling Dagaut, Philippe; Boettner, Jean-Claude; Cathonnet, Michel Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80269-4	journal	January 1996
Self-ignition of diesel-relevant hydrocarbon-air mixtures under engine conditions Pfahl, U.; Fieweger, K.; Adomeit, G. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80287-6	journal	January 1996
The oxidation and ignition of dimethylether from low to high temperature (500–1600 K): Experiments and kinetic modeling Dagaut, Philippe; Daly, Catherine; Simmie, John M. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80424-4	journal	January 1998
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
Numerical simulations of premixed cool flames of dimethyl ether/oxygen mixtures Ju, Yiguang; Reuter, Christopher B.; Won, Sang Hee Combustion and Flame, Vol. 162, Issue 10 https://doi.org/10.1016/j.combustflame.2015.06.014	journal	October 2015
A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation Dames, Enoch E.; Rosen, Andrew S.; Weber, Bryan W. Combustion and Flame, Vol. 168 https://doi.org/10.1016/j.combustflame.2016.02.021	journal	June 2016
High-pressure oxidation of methane Hashemi, Hamid; Christensen, Jakob M.; Gersen, Sander Combustion and Flame, Vol. 172 https://doi.org/10.1016/j.combustflame.2016.07.016	journal	October 2016
High-pressure oxidation of ethane Hashemi, Hamid; Jacobsen, Jon G.; Rasmussen, Christian T. Combustion and Flame, Vol. 182 https://doi.org/10.1016/j.combustflame.2017.03.028	journal	August 2017
Impact of non-ideal behavior on ignition delay and chemical kinetics in high-pressure shock tube reactors Kogekar, Gandhali; Karakaya, Canan; Liskovich, Gary J. Combustion and Flame, Vol. 189 https://doi.org/10.1016/j.combustflame.2017.10.014	journal	March 2018
Counterflow flame experiments and chemical kinetic modeling of dimethyl ether/methane mixtures Reuter, Christopher B.; Zhang, Rui; Yehia, Omar R. Combustion and Flame, Vol. 196 https://doi.org/10.1016/j.combustflame.2018.06.004	journal	October 2018
Studies of low temperature oxidation of n-pentane with nitric oxide addition in a jet stirred reactor Zhao, Hao; Wu, Lingnan; Patrick, Charles Combustion and Flame, Vol. 197 https://doi.org/10.1016/j.combustflame.2018.07.014	journal	November 2018
Studies of high pressure 1,3-butadiene flame speeds and high temperature kinetics using hydrogen and oxygen sensitization Zhao, Hao; Zhang, Zunhua; Rezgui, Yacine Combustion and Flame, Vol. 200 https://doi.org/10.1016/j.combustflame.2018.11.018	journal	February 2019
High-pressure pyrolysis and oxidation of DME and DME/CH4 Hashemi, Hamid; Christensen, Jakob M.; Glarborg, Peter Combustion and Flame, Vol. 205 https://doi.org/10.1016/j.combustflame.2019.03.028	journal	July 2019
Studies of multi-channel spark ignition of lean n-pentane/air mixtures in a spherical chamber Zhao, Hao; Zhao, Ningbo; Zhang, Tianhan Combustion and Flame, Vol. 212 https://doi.org/10.1016/j.combustflame.2019.11.022	journal	February 2020
HȮ2 + HȮ2: High level theory and the role of singlet channels Klippenstein, Stephen J.; Sivaramakrishnan, Raghu; Burke, Ultan Combustion and Flame https://doi.org/10.1016/j.combustflame.2021.111975	journal	January 2022
Experimental and modeling study of the mutual oxidation of N-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor Zhao, Hao; Dana, Alon G.; Zhang, Zunhua Energy, Vol. 165 https://doi.org/10.1016/j.energy.2018.10.013	journal	December 2018
Laminar flame speed measurements of dimethyl ether in air at pressures up to 10atm de Vries, Jaap; Lowry, William B.; Serinyel, Zeynep Fuel, Vol. 90, Issue 1 https://doi.org/10.1016/j.fuel.2010.07.040	journal	January 2011
Measurements of burning velocities of dimethyl ether and air premixed flames at elevated pressures Qin, Xiao; Ju, Yiguang Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.251	journal	January 2005
Measurements of H2O2 in low temperature dimethyl ether oxidation Guo, Huijun; Sun, Wenting; Haas, Francis M. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.056	journal	January 2013
Self-sustaining n -heptane cool diffusion flames activated by ozone Won, Sang Hee; Jiang, Bo; Diévart, Pascal Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.021	journal	January 2015
Quantitative measurements of HO 2 /H 2 O 2 and intermediate species in low and intermediate temperature oxidation of dimethyl ether Kurimoto, Naoki; Brumfield, Brian; Yang, Xueliang Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.120	journal	January 2015
From theoretical reaction dynamics to chemical modeling of combustion Klippenstein, Stephen J. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.07.100	journal	January 2017
Laminar flame propagation in supercritical hydrogen/air and methane/air mixtures Liang, Wenkai; Li, Weiyu; Law, Chung K. Proceedings of the Combustion Institute, Vol. 37, Issue 2 https://doi.org/10.1016/j.proci.2018.06.070	journal	January 2019
High-pressure oxidation of propane Hashemi, Hamid; Christensen, Jakob M.; Harding, Lawrence B. Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.07.009	journal	January 2019
Ignition delay times of methane and hydrogen highly diluted in carbon dioxide at high pressures up to 300 atm Shao, Jiankun; Choudhary, Rishav; Davidson, David F. Proceedings of the Combustion Institute, Vol. 37, Issue 4 https://doi.org/10.1016/j.proci.2018.08.002	journal	January 2019
Studies of high-pressure n-butane oxidation with CO2 dilution up to 100 atm using a supercritical-pressure jet-stirred reactor Zhao, Hao; Yan, Chao; Zhang, Tianhan Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.08.047	journal	January 2021
Understanding cool flames and warm flames Ju, Yiguang Proceedings of the Combustion Institute, Vol. 38, Issue 1 https://doi.org/10.1016/j.proci.2020.09.019	journal	January 2021
Kinetics and extinction of non-premixed cool and warm flames of dimethyl ether at elevated pressure Wang, Ziyu; Yan, Chao; Lin, Ying Proceedings of the Combustion Institute https://doi.org/10.1016/j.proci.2022.06.007	journal	July 2022
Studies of Low and Intermediate Temperature Oxidation of Propane up to 100 Atm in a Supercritical-Pressure Jet-Stirred Reactor Zhao, Hao; Yan, Chao; Song, Guohui Proceedings of the Combustion Institute https://doi.org/10.1016/j.proci.2022.07.086	journal	September 2022
Non-Boltzmann Effects in Chain Branching and Pathway Branching for Diethyl Ether Oxidation Mulvihill, Clayton R.; Danilack, Aaron D.; Goldsmith, C. Franklin Energy & Fuels, Vol. 35, Issue 21 https://doi.org/10.1021/acs.energyfuels.1c02196	journal	October 2021
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
Falloff Curves for the Reaction CH ₃ + O ₂ (+ M) → CH ₃ O ₂ (+ M) in the Pressure Range 2−1000 Bar and the Temperature Range 300−700 K Fernandes, Ravi X.; Luther, Klaus; Troe, Jürgen The Journal of Physical Chemistry A, Vol. 110, Issue 13 https://doi.org/10.1021/jp056850o	journal	April 2006
A jet-stirred reactor for kinetic studies of homogeneous gas-phase reactions at pressures up to ten atmospheres (≈1 MPa) Dagaut, P.; Cathonnet, M.; Rouan, J. P. Journal of Physics E: Scientific Instruments, Vol. 19, Issue 3 https://doi.org/10.1088/0022-3735/19/3/009	journal	March 1986
Combustion and ignition chemistry in internal combustion engines Reitz, Rolf D. International Journal of Engine Research, Vol. 14, Issue 5 https://doi.org/10.1177/1468087413498047	journal	October 2013

Similar Records

Studies of high-pressure n-butane oxidation with CO₂ dilution up to 100 atm using a supercritical-pressure jet-stirred reactor

Journal Article · Wed Oct 07 00:00:00 EDT 2020 · Proceedings of the Combustion Institute · OSTI ID:1865794

Methanol oxidation up to 100 atm in a supercritical pressure jet-stirred reactor

Journal Article · Wed Sep 07 00:00:00 EDT 2022 · Proceedings of the Combustion Institute · OSTI ID:2375487

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Dimethyl ether
Jet-stirred reactor
Low-temperature chemistry
SP-JSR
Ultra-high pressure

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

Citation Formats

References (41)

Similar Records

Related Subjects