Influence of the double bond position in combustion chemistry of methyl butene isomers: A shock tube and laser absorption study

Arafin, Farhan; Laich, Andrew; Ninnemann, Erik; Greene, Robert; Rahman, Ramees K.; Vasu, Subith S.

doi:10.1002/kin.21396

Influence of the double bond position in combustion chemistry of methyl butene isomers: A shock tube and laser absorption study

Journal Article · Wed Jun 24 00:00:00 EDT 2020 · International Journal of Chemical Kinetics

DOI:https://doi.org/10.1002/kin.21396· OSTI ID:1763376

Arafin, Farhan ^[1]; Laich, Andrew ^[2]; Ninnemann, Erik ^[2]; Greene, Robert ^[2]; Rahman, Ramees K. ^[2]; ^[2]

Univ. of Central Florida, Orlando, FL (United States); University of Central Florida
Univ. of Central Florida, Orlando, FL (United States)

Shock tube experiments have been carried out on 2–methyl–1–butene (2M1B), 2–methyl–2–butene (2M2B), and 3–methyl–1–butene (3M1B)—the three isomers of methyl butene compound. Here, carbon monoxide (CO) time–histories and ignition delay times are obtained behind reflected shockwaves over the temperature range of 1350–1630 K and pressures of 8.3–10.5 atm with stoichiometric mixtures of 0.075% fuel in O₂/Ar. Comparative ignition study reveals that 3M1B ignites significantly faster than the other two isomers, while 2M1B dissociates earlier but ignites later than 2M2B. Possible mechanisms for this behavior are discussed with ignition delay time sensitivity and reaction path analysis. In addition, time–resolved CO measurements are compared with three different reaction mechanisms from the literature. Sensitivity analyses have been carried out to identify important reactions that need attention to accurately predict the chemistry of these isomers. Further investigation into the rates of unimolecular fuel decomposition reactions and C₃H₃ + O₂ = CH₂CO + HCO reaction are suggested based on the current investigation.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office

Grant/Contract Number:: EE0007982; EE0007984

OSTI ID:: 1763376

Alternate ID(s):: OSTI ID: 1634861

Journal Information:: International Journal of Chemical Kinetics, Journal Name: International Journal of Chemical Kinetics Journal Issue: 11 Vol. 52; ISSN 0538-8066

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (33)

Measurements of Propanal Ignition Delay Times and Species Time Histories Using Shock Tube and Laser Absorption: MEASUREMENTS OF PROPANAL IGNITION DELAY TIMES AND SPECIES TIME HISTORIES Koroglu, Batikan; Vasu, Subith S. International Journal of Chemical Kinetics, Vol. 48, Issue 11 https://doi.org/10.1002/kin.21024	journal	July 2016
Self-ignition of S.I. engine model fuels: A shock tube investigation at high pressure Fieweger, K.; Blumenthal, R.; Adomeit, G. Combustion and Flame, Vol. 109, Issue 4 https://doi.org/10.1016/S0010-2180(97)00049-7	journal	June 1997
A Comprehensive Modeling Study of n-Heptane Oxidation Curran, H. J.; Gaffuri, P.; Pitz, W. J. Combustion and Flame, Vol. 114, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00282-4	journal	July 1998
The chemistry of pre-ignition of n-pentane and 1-pentene Minetti, R.; Roubaud, A.; Therssen, E. Combustion and Flame, Vol. 118, Issue 1-2 https://doi.org/10.1016/S0010-2180(98)00151-5	journal	July 1999
Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study Mehl, Marco; Vanhove, Guillaume; Pitz, William J. Combustion and Flame, Vol. 155, Issue 4 https://doi.org/10.1016/j.combustflame.2008.07.004	journal	December 2008
A jet fuel surrogate formulated by real fuel properties Dooley, Stephen; Won, Sang Hee; Chaos, Marcos Combustion and Flame, Vol. 157, Issue 12 https://doi.org/10.1016/j.combustflame.2010.07.001	journal	December 2010
Shock tube ignition delay times and methane time-histories measurements during excess CO2 diluted oxy-methane combustion Koroglu, Batikan; Pryor, Owen M.; Lopez, Joseph Combustion and Flame, Vol. 164 https://doi.org/10.1016/j.combustflame.2015.11.011	journal	February 2016
Consumption and hydrocarbon growth processes in a 2-methyl-2-butene flame Ruwe, Lena; Moshammer, Kai; Hansen, Nils Combustion and Flame, Vol. 175 https://doi.org/10.1016/j.combustflame.2016.06.032	journal	January 2017
High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis Barari, Ghazal; Pryor, Owen; Koroglu, Batikan Combustion and Flame, Vol. 177 https://doi.org/10.1016/j.combustflame.2016.12.003	journal	March 2017
New insights into the shock tube ignition of H2/O2 at low to moderate temperatures using high-speed end-wall imaging Ninnemann, Erik; Koroglu, Batikan; Pryor, Owen Combustion and Flame, Vol. 187 https://doi.org/10.1016/j.combustflame.2017.08.021	journal	January 2018
A physics-based approach to modeling real-fuel combustion chemistry - I. Evidence from experiments, and thermodynamic, chemical kinetic and statistical considerations Wang, Hai; Xu, Rui; Wang, Kun Combustion and Flame, Vol. 193 https://doi.org/10.1016/j.combustflame.2018.03.019	journal	July 2018
An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements Zhou, Chong-Wen; Li, Yang; Burke, Ultan Combustion and Flame, Vol. 197 https://doi.org/10.1016/j.combustflame.2018.08.006	journal	November 2018
Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane León, Larisa; Ruwe, Lena; Moshammer, Kai Combustion and Flame, Vol. 208 https://doi.org/10.1016/j.combustflame.2019.06.029	journal	October 2019
DMMP pyrolysis and oxidation studies at high temperature inside a shock tube using laser absorption measurements of CO Neupane, Sneha; Rahman, Ramees K.; Baker, Jessica Combustion and Flame, Vol. 214 https://doi.org/10.1016/j.combustflame.2019.12.014	journal	April 2020
Co-optima fuels combustion: A comprehensive experimental investigation of prenol isomers Ninnemann, Erik; Kim, Gihun; Laich, Andrew Fuel, Vol. 254 https://doi.org/10.1016/j.fuel.2019.115630	journal	October 2019
Clean combustion: Chemistry and diagnostics for a systems approach in transportation and energy conversion Kohse-Höinghaus, Katharina Progress in Energy and Combustion Science, Vol. 65 https://doi.org/10.1016/j.pecs.2017.10.001	journal	March 2018
On the influence of the position of the double bond on the low-temperature chemistry of hexenes Vanhove, G.; Ribaucour, M.; Minetti, R. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.042	journal	January 2005
The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times Metcalfe, Wayne K.; Pitz, William J.; Curran, Henry J. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.207	journal	January 2007
Autoignition behavior of unsaturated hydrocarbons in the low and high temperature regions Mehl, Marco; Pitz, William J.; Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.040	journal	January 2011
A new shock tube study of the H+O2→OH+O reaction rate using tunable diode laser absorption of H2O near 2.5μm Hong, Z.; Davidson, D. F.; Barbour, E. A. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.101	journal	January 2011
Detailed chemical kinetic modeling of the effects of CC double bonds on the ignition of biodiesel fuels Westbrook, C. K.; Pitz, W. J.; Sarathy, S. M. Proceedings of the Combustion Institute, Vol. 34, Issue 2 https://doi.org/10.1016/j.proci.2012.05.025	journal	January 2013
Influence of the double bond position on the oxidation of decene isomers at high pressures and temperatures Fridlyand, Aleksandr; Goldsborough, S. Scott; Brezinsky, Kenneth Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.06.020	journal	January 2015
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
Experimental and Kinetic Modeling Study of 2-Methyl-2-Butene: Allylic Hydrocarbon Kinetics Westbrook, Charles K.; Pitz, William J.; Mehl, Marco The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00687	journal	February 2015
Emulating the Combustion Behavior of Real Jet Aviation Fuels by Surrogate Mixtures of Hydrocarbon Fluid Blends: Implications for Science and Engineering Dryer, Frederick L.; Jahangirian, Saeed; Dooley, Stephen Energy & Fuels, Vol. 28, Issue 5 https://doi.org/10.1021/ef500284x	journal	April 2014
Reactions of OH with Butene Isomers: Measurements of the Overall Rates and a Theoretical Study Vasu, Subith S.; Huynh, Lam K.; Davidson, David F. The Journal of Physical Chemistry A, Vol. 115, Issue 12 https://doi.org/10.1021/jp112294h	journal	March 2011
Reactions over Multiple, Interconnected Potential Wells: Unimolecular and Bimolecular Reactions on a C ₃ H ₅ Potential ^† Miller, James A.; Senosiain, Juan P.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 112, Issue 39 https://doi.org/10.1021/jp804510k	journal	October 2008
Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost St. John, Peter C.; Guan, Yanfei; Kim, Yeonjoon Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16201-z	journal	May 2020
Influences of the molecular fuel structure on combustion reactions towards soot precursors in selected alkane and alkene flames Ruwe, Lena; Moshammer, Kai; Hansen, Nils Physical Chemistry Chemical Physics, Vol. 20, Issue 16 https://doi.org/10.1039/C7CP07743B	journal	January 2018
Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature Barak, Samuel; Rahman, Ramees K.; Neupane, Sneha Proceedings of the National Academy of Sciences, Vol. 117, Issue 7 https://doi.org/10.1073/pnas.1920223117	journal	February 2020
Broadband mid-infrared optical parametric oscillator for dynamic high-temperature multi-species measurements in reacting systems Loparo, Zachary E.; Ninnemann, Erik; Ru, Qitian Optics Letters, Vol. 45, Issue 2 https://doi.org/10.1364/OL.382308	journal	January 2020
Acousto-optically modulated quantum cascade laser for high-temperature reacting systems thermometry Loparo, Zachary E.; Ninnemann, Erik; Thurmond, Kyle Optics Letters, Vol. 44, Issue 6 https://doi.org/10.1364/OL.44.001435	journal	January 2019
Overview of the National Jet Fuels Combustion Program Colket, Meredith; Heyne, Joshua; Rumizen, Mark AIAA Journal, Vol. 55, Issue 4 https://doi.org/10.2514/1.J055361	journal	April 2017

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