Multi-fuel surrogate chemical kinetic mechanisms for real world applications

Westbrook, Charles K.; Mehl, Marco; Pitz, William J.; Kukkadapu, Goutham; Wagnon, Scott; Zhang, Kuiwen

doi:10.1039/C7CP07901J

Title: Multi-fuel surrogate chemical kinetic mechanisms for real world applications

Journal Article · 24 January 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C7CP07901J · OSTI ID:1488791

^[1]; Mehl, Marco ^[1]; Pitz, William J. ^[1]; Kukkadapu, Goutham ^[1];

^[1]; Zhang, Kuiwen ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems. Here, this article reviews the parallel evolution of kinetic reaction mechanisms and applications of those models to practical, real engines. Early, quite simple, kinetic models for small fuel molecules were extremely valuable in analyzing long-standing, poorly understood applied ignition and flame quenching problems, and later kinetic models have been applied to much more complex flame propagation, problems including autoignition in spark-ignition engines and issues related to octane numbers and knock in modern, high compression ratio and other engines. The recent emergence of very large, multi-fuel surrogate kinetic mechanisms that can address many different fuel types and real engine applications is discussed as a modern analytical tool that can be used for a wide variety of practical applications.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1488791

Report Number(s):: LLNL-JRNL-742928; PPCPFQ; 897869

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 16; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (160)

A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane Westbrook, Charles K.; Pitz, William J.; Herbinet, Olivier Combustion and Flame, Vol. 156, Issue 1 https://doi.org/10.1016/j.combustflame.2008.07.014	journal	January 2009
The autoignition of iso-cetane at high to moderate temperatures and elevated pressures: Shock tube experiments and kinetic modeling Oehlschlaeger, Matthew A.; Steinberg, Justin; Westbrook, Charles K. Combustion and Flame, Vol. 156, Issue 11 https://doi.org/10.1016/j.combustflame.2009.05.007	journal	November 2009
Combustion at a crossroads: Status and prospects Law, Chung K. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.124	journal	January 2007
Correlation of autoignition phenomena in internal combustion engines and rapid compression machines Livengood, J. C.; Wu, P. C. Symposium (International) on Combustion, Vol. 5, Issue 1 https://doi.org/10.1016/S0082-0784(55)80047-1	journal	January 1955
A detailed chemical reaction mechanism for the oxidation of hydrocarbons and its application to the analysis of benzene formation in fuel-rich premixed laminar acetylene and propene flames Hoyermann, Karlheinz; Mauß, Fabian; Zeuch, Thomas Phys. Chem. Chem. Phys., Vol. 6, Issue 14 https://doi.org/10.1039/B404632C	journal	January 2004
Chemical kinetics of hydrocarbon oxidation in gaseous detonations Westbrook, Charles K. Combustion and Flame, Vol. 46 https://doi.org/10.1016/0010-2180(82)90015-3	journal	January 1982
Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models Battin-Leclerc, Frédérique; Blurock, Edward; Bounaceur, Roda Chemical Society Reviews, Vol. 40, Issue 9 https://doi.org/10.1039/c0cs00207k	journal	January 2011
Detailed Kinetic Mechanism for the Oxidation of Vegetable Oil Methyl Esters: New Evidence from Methyl Heptanoate Dayma, Guillaume; Togbé, Casimir; Dagaut, Philippe Energy & Fuels, Vol. 23, Issue 9 https://doi.org/10.1021/ef900184y	journal	September 2009
Computer-Aided Derivation of Gas-Phase Oxidation Mechanisms: Application to the Modeling of the Oxidation of n-Butane Warth, V.; Stef, N.; Glaude, P. A. Combustion and Flame, Vol. 114, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00273-3	journal	July 1998
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
Chemical kinetics of octane sensitivity in a spark-ignition engine Westbrook, Charles K.; Mehl, Marco; Pitz, William J. Combustion and Flame, Vol. 175 https://doi.org/10.1016/j.combustflame.2016.05.022	journal	January 2017
A comprehensive modeling study of hydrogen oxidation: A Comprehensive Modeling Study of Hydrogen Oxidation Ó Conaire, Marcus; Curran, Henry J.; Simmie, John M. International Journal of Chemical Kinetics, Vol. 36, Issue 11 https://doi.org/10.1002/kin.20036	journal	August 2004
Low-temperature combustion: Automatic generation of primary oxidation reactions and lumping procedures Ranzi, Eliseo; Faravelli, Tiziano; Gaffuri, Paolo Combustion and Flame, Vol. 102, Issue 1-2 https://doi.org/10.1016/0010-2180(94)00253-O	journal	July 1995
Inhibition of Laminar Methane-Air and Methanol-Air Flames by Hydrogen Bromide Westbrook, Charles K. Combustion Science and Technology, Vol. 23, Issue 5-6 https://doi.org/10.1080/00102208008952410	journal	September 1980
Fuel decomposition and hydrocarbon growth processes for oxygenated hydrocarbons: butyl alcohols McEnally, Charles S.; Pfefferle, Lisa D. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.07.033	journal	January 2005
Hydrocarbon Oxidation at High Temperatures Warnatz, Jürgen Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 87, Issue 11 https://doi.org/10.1002/bbpc.19830871111	journal	November 1983
Autoignition of gasoline and its surrogates in a rapid compression machine Kukkadapu, Goutham; Kumar, Kamal; Sung, Chih-Jen Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.135	journal	January 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
Chemical kinetic modeling of hydrocarbon combustion Westbrook, Charles K.; Dryer, Frederick L. Progress in Energy and Combustion Science, Vol. 10, Issue 1 https://doi.org/10.1016/0360-1285(84)90118-7	journal	January 1984
A high-pressure rapid compression machine study of n-propylbenzene ignition Darcy, D.; Nakamura, H.; Tobin, C. J. Combustion and Flame, Vol. 161, Issue 1 https://doi.org/10.1016/j.combustflame.2013.08.001	journal	January 2014
An experimental and modeling study of shock tube and rapid compression machine ignition of n-butylbenzene/air mixtures Nakamura, Hisashi; Darcy, Daniel; Mehl, Marco Combustion and Flame, Vol. 161, Issue 1 https://doi.org/10.1016/j.combustflame.2013.08.002	journal	January 2014
Progress toward a unified detailed kinetic model for the autoignition of alkanes from C4 to C10 between 600 and 1200 K Buda, F.; Bounaceur, R.; Warth, V. Combustion and Flame, Vol. 142, Issue 1-2 https://doi.org/10.1016/j.combustflame.2005.03.005	journal	July 2005
The reaction of hydroxyethyl radicals with O2: A theoretical analysis and experimental product study Zádor, Judit; Fernandes, Ravi X.; Georgievskii, Yuri Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.05.020	journal	January 2009
Flame inhibition by phosphorus-containing compounds over a range of equivalence ratios Jayaweera, T. M.; Melius, C. F.; Pitz, W. J. Combustion and Flame, Vol. 140, Issue 1-2 https://doi.org/10.1016/j.combustflame.2004.11.001	journal	January 2005
Recent progress in the development of diesel surrogate fuels Pitz, William J.; Mueller, Charles J. Progress in Energy and Combustion Science, Vol. 37, Issue 3 https://doi.org/10.1016/j.pecs.2010.06.004	journal	June 2011
Experimental and kinetic modeling study of the oxidation of n-propylbenzene Dagaut, P.; Ristori, A.; El Bakali, A. Fuel, Vol. 81, Issue 2 https://doi.org/10.1016/S0016-2361(01)00139-9	journal	January 2002
Measurement of Knock Characteristics of Gasoline in Terms of a Standard Fuel ¹ Edgar, Graham Industrial & Engineering Chemistry, Vol. 19, Issue 1 https://doi.org/10.1021/ie50205a049	journal	January 1927
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
Experimental and modelling study of methane and ethane oxidation between 773 and 1573 K Barbe, P.; Battin-Leclerc, F.; Côme, Gm Journal de Chimie Physique, Vol. 92 https://doi.org/10.1051/jcp/1995921666	journal	January 1995
Chemical kinetics and modeling of combustion processes Westbrook, Charles K.; Dryer, Frederick L. Symposium (International) on Combustion, Vol. 18, Issue 1 https://doi.org/10.1016/S0082-0784(81)80079-3	journal	January 1981
Experimental and modeling study of the oxidation of toluene Bounaceur, R.; Da Costa, I.; Fournet, R. International Journal of Chemical Kinetics, Vol. 37, Issue 1 https://doi.org/10.1002/kin.20047	journal	January 2004
Shock-tube investigation of self-ignition of n-heptane-air mixtures under engine relevant conditions Ciezki, H. K.; Adomeit, G. Combustion and Flame, Vol. 93, Issue 4 https://doi.org/10.1016/0010-2180(93)90142-P	journal	June 1993
Exploring the chemical kinetics of partially oxidized intermediates by combining experiments, theory, and kinetic modeling Hoyermann, Karlheinz; Mauß, Fabian; Olzmann, Matthias Physical Chemistry Chemical Physics, Vol. 19, Issue 28 https://doi.org/10.1039/C7CP02759A	journal	January 2017
Energy transfer in master equation simulations: A new approach Barker, John R. International Journal of Chemical Kinetics, Vol. 41, Issue 12 https://doi.org/10.1002/kin.20447	journal	December 2009
Rapeseed oil methyl ester oxidation over extended ranges of pressure, temperature, and equivalence ratio: Experimental and modeling kinetic study Dagaut, Philippe; Gaı¨l, Sandro; Sahasrabudhe, Mayuresh Proceedings of the Combustion Institute, Vol. 31, Issue 2 https://doi.org/10.1016/j.proci.2006.07.142	journal	January 2007
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
A comparative study of the chemical kinetics of methyl and ethyl propanoate Farooq, A.; Davidson, D. F.; Hanson, R. K. Fuel, Vol. 134 https://doi.org/10.1016/j.fuel.2014.05.035	journal	October 2014
The mechanism of inhibition of knock by lead additives, a chain debranching reaction Benson, Sidney W. The Journal of Physical Chemistry, Vol. 92, Issue 6 https://doi.org/10.1021/j100317a031	journal	March 1988
Low temperature oxidation of benzene and toluene in mixture with n-decane Herbinet, Olivier; Husson, Benoit; Ferrari, Maude Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.005	journal	January 2013
Detailed Kinetic Modelling of N-Heptane Combustion Lindstedt, R. P.; Maurice, L. Q. Combustion Science and Technology, Vol. 107, Issue 4-6 https://doi.org/10.1080/00102209508907810	journal	January 1995
Kinetic study of the combustion of organophosphorus compounds Glaude, P. A.; Curran, H. J.; Pitz, W. J. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80576-7	journal	January 2000
Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate Herbinet, Olivier; Pitz, William J.; Westbrook, Charles K. Combustion and Flame, Vol. 157, Issue 5 https://doi.org/10.1016/j.combustflame.2009.10.013	journal	May 2010
Numerical Modeling of Flame Inhibition by CF ₃ Br Westbrook, CHARLES k. Combustion Science and Technology, Vol. 34, Issue 1-6 https://doi.org/10.1080/00102208308923693	journal	October 1983
The octane numbers of ethanol blended with gasoline and its surrogates Foong, Tien Mun; Morganti, Kai J.; Brear, Michael J. Fuel, Vol. 115 https://doi.org/10.1016/j.fuel.2013.07.105	journal	January 2014
Kinetic modeling of gasoline surrogate components and mixtures under engine conditions Mehl, Marco; Pitz, William J.; Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.027	journal	January 2011
High-temperature ignition of propane with MTBE as an additive: Shock tube experiments and modeling Gray, Jeffrey A.; Westbrook, Charles K. International Journal of Chemical Kinetics, Vol. 26, Issue 7 https://doi.org/10.1002/kin.550260710	journal	July 1994
Comparison between Experimental Measurements and Numerical Calculations of the Structure of Heptane-Air Diffusion Flames Bui-Pham, M.; Seshadri, K. Combustion Science and Technology, Vol. 79, Issue 4-6 https://doi.org/10.1080/00102209108951771	journal	October 1991
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
A jet-stirred reactor and kinetic modeling study of ethyl propanoate oxidation Metcalfe, W. K.; Togbé, C.; Dagaut, P. Combustion and Flame, Vol. 156, Issue 1 https://doi.org/10.1016/j.combustflame.2008.09.007	journal	January 2009
A comparison of saturated and unsaturated C4 fatty acid methyl esters in an opposed flow diffusion flame and a jet stirred reactor Sarathy, S. M.; Gaïl, S.; Syed, S. A. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.019	journal	January 2007
The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study Silke, Emma J.; Curran, Henry J.; Simmie, John M. Proceedings of the Combustion Institute, Vol. 30, Issue 2 https://doi.org/10.1016/j.proci.2004.08.180	journal	January 2005
Slow-Combustion of n-Heptane, iso-Octane and a Toluene/n-Heptane Mixture Ciajolo, A.; D'Anna, A.; Mercogijano, R. Combustion Science and Technology, Vol. 90, Issue 5 https://doi.org/10.1080/00102209308907622	journal	April 1993
Optimization of a hydrogen combustion mechanism using both direct and indirect measurements Varga, T.; Nagy, T.; Olm, C. Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.06.071	journal	January 2015
Experimental formulation and kinetic model for JP-8 surrogate mixtures Violi, A.; Yan, S.; Eddings, E. G. Combustion Science and Technology, Vol. 174, Issue 11-12 https://doi.org/10.1080/00102200215080	journal	November 2002
Extents of alkane combustion during rapid compression leading to single-and two-stage ignition Cox, A.; Griffiths, J. F.; Mohamed, C. Symposium (International) on Combustion, Vol. 26, Issue 2 https://doi.org/10.1016/S0082-0784(96)80104-4	journal	January 1996
An experimental and modeling study of surrogate mixtures of n-propyl- and n-butylbenzene in n-heptane to simulate n-decylbenzene ignition Darcy, Daniel; Nakamura, Hisashi; Tobin, Colin J. Combustion and Flame, Vol. 161, Issue 6 https://doi.org/10.1016/j.combustflame.2013.12.006	journal	June 2014
An Analytical Study of the Shock Tube Ignition of Mixtures of Methane and Ethane Westbrook, Charles K. Combustion Science and Technology, Vol. 20, Issue 1-2 https://doi.org/10.1080/00102207908946891	journal	July 1979
An evaluation of methane combustion mechanisms Olson, D. B.; Gardiner, W. C. The Journal of Physical Chemistry, Vol. 81, Issue 25 https://doi.org/10.1021/j100540a031	journal	December 1977
Detailed chemical kinetic reaction mechanisms for incineration of organophosphorus and fluoroorganophosphorus compounds Glaude, P. A.; Melius, C.; Pitz, W. J. Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80301-7	journal	January 2002
Combustion, a chemical and kinetic view Benson, Sidney W. Symposium (International) on Combustion, Vol. 21, Issue 1 https://doi.org/10.1016/S0082-0784(88)80302-3	journal	January 1988
Unimolecular Dissociation of the CH ₃ OCO Radical: An Intermediate in the CH ₃ O + CO Reaction ^† McCunn, Laura R.; Lau, Kai-Chung; Krisch, Maria J. The Journal of Physical Chemistry A, Vol. 110, Issue 4 https://doi.org/10.1021/jp054238r	journal	February 2006
The Reaction of HCCO + O ₂ : Experimental Evidence of Prompt CO ₂ by Time-Resolved Fourier Transform Spectroscopy Osborn, David L. The Journal of Physical Chemistry A, Vol. 107, Issue 19 https://doi.org/10.1021/jp022571e	journal	May 2003
Rate Rules, Branching Ratios, and Pressure Dependence of the HO ₂ + Olefin Addition Channels Villano, Stephanie M.; Carstensen, Hans-Heinrich; Dean, Anthony M. The Journal of Physical Chemistry A, Vol. 117, Issue 30 https://doi.org/10.1021/jp405262r	journal	July 2013
Initiation of spherical detonation in hydrogenair Atkinson, R.; Bull, D. C.; Shuff, P. J. Combustion and Flame, Vol. 39, Issue 3 https://doi.org/10.1016/0010-2180(80)90025-5	journal	November 1980
High pressure auto-ignition and oxidation mechanisms of o-xylene, o-ethyltoluene, and n-butylbenzene between 600 and 900 K Roubaud, A.; Lemaire, O.; Minetti, R. Combustion and Flame, Vol. 123, Issue 4 https://doi.org/10.1016/S0010-2180(00)00174-7	journal	December 2000
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
Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics Mueller, Charles J.; Cannella, William J.; Bruno, Thomas J. Energy & Fuels, Vol. 26, Issue 6 https://doi.org/10.1021/ef300303e	journal	May 2012
Flame quenching in front of a cold wall under two-step kinetics Hocks, W.; Peters, N.; Adomeit, G. Combustion and Flame, Vol. 41 https://doi.org/10.1016/0010-2180(81)90049-3	journal	January 1981
Kinetics of Oxidation of 2-Butanol and Isobutanol in a Jet-Stirred Reactor: Experimental Study and Modeling Investigation Togbé, Casimir; Mzé-Ahmed, Amir; Dagaut, Philippe Energy & Fuels, Vol. 24, Issue 9 https://doi.org/10.1021/ef1008488	journal	September 2010
An Approach for Formulating Surrogates for Gasoline with Application toward a Reduced Surrogate Mechanism for CFD Engine Modeling Mehl, M.; Chen, J. Y.; Pitz, W. J. Energy & Fuels, Vol. 25, Issue 11 https://doi.org/10.1021/ef201099y	journal	November 2011
Combustion of methane in fuel-rich mixtures Olson, D. B.; Gardiner, W. C. Combustion and Flame, Vol. 32 https://doi.org/10.1016/0010-2180(78)90089-5	journal	January 1978
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
An ignition delay time and chemical kinetic modeling study of the pentane isomers Bugler, John; Marks, Brandon; Mathieu, Olivier Combustion and Flame, Vol. 163 https://doi.org/10.1016/j.combustflame.2015.09.014	journal	January 2016
A comparison of longer alkane and alcohol ignition including new experimental results for n-pentanol and n-hexanol Heufer, K. A.; Bugler, J.; Curran, H. J. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.103	journal	January 2013
The Use of Transient Operation to Evaluate Fuel Effects on Knock Limits Well beyond RON Conditions in Spark-Ignition Engines Vuilleumier, David; Sjöberg, Magnus International Powertrains, Fuels & Lubricants Meeting, SAE Technical Paper Series https://doi.org/10.4271/2017-01-2234	conference	October 2017
Chemical Kinetic Study of the Oxidation of a Biodiesel−Bioethanol Surrogate Fuel: Methyl Octanoate−Ethanol Mixtures ^† Togbé, C.; May-Carle, J. -B.; Dayma, G. The Journal of Physical Chemistry A, Vol. 114, Issue 11 https://doi.org/10.1021/jp906882h	journal	March 2010
A wide-range modeling study of n-heptane oxidation Ranzi, E. Combustion and Flame, Vol. 103, Issue 1-2 https://doi.org/10.1016/0010-2180(95)00091-J	journal	October 1995
Experimental and Detailed Kinetic Modeling Study of 1-Hexanol Oxidation in a Pressurized Jet-Stirred Reactor and a Combustion Bomb Togbé, C.; Dagaut, P.; Mzé-Ahmed, A. Energy & Fuels, Vol. 24, Issue 11 https://doi.org/10.1021/ef101255w	journal	November 2010
Systematic Computational Study on the Unimolecular Reactions of Alkylperoxy (RO ₂ ), Hydroperoxyalkyl (QOOH), and Hydroperoxyalkylperoxy (O ₂ QOOH) Radicals Miyoshi, Akira The Journal of Physical Chemistry A, Vol. 115, Issue 15 https://doi.org/10.1021/jp112152n	journal	April 2011
Knocking Characteristics of Hydrocarbons Lovell, Wheeler G. Industrial & Engineering Chemistry, Vol. 40, Issue 12 https://doi.org/10.1021/ie50468a033	journal	December 1948
Resolving the mystery of prompt CO2: The HCCO+O2 reaction Klippenstein, Stephen J.; Miller, James A.; Harding, Lawrence B. Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80150-X	journal	January 2002
A comprehensive experimental and modeling study of iso-pentanol combustion Mani Sarathy, S.; Park, Sungwoo; Weber, Bryan W. Combustion and Flame, Vol. 160, Issue 12 https://doi.org/10.1016/j.combustflame.2013.06.022	journal	December 2013
Quantum Tunneling Affects Engine Performance Som, Sibendu; Liu, Wei; Zhou, Dingyu D. Y. The Journal of Physical Chemistry Letters, Vol. 4, Issue 12 https://doi.org/10.1021/jz400874s	journal	June 2013
Flame structure studies of bromotrifluoromethane-inhibited methane flames. 4. Reactions of inhibitor-related species in flames containing initially 1.1% bromotrifluoromethane Biordi, Joan C.; Lazzara, Charles P.; Papp, John F. The Journal of Physical Chemistry, Vol. 82, Issue 2 https://doi.org/10.1021/j100491a001	journal	January 1978
Comprehensive Mechanism for Methanol Oxidation Westbrook, Charles K.; Dryer, Frederick L. Combustion Science and Technology, Vol. 20, Issue 3-4 https://doi.org/10.1080/00102207908946902	journal	September 1979
High-temperature oxidation chemistry of n-butanol – experiments in low-pressure premixed flames and detailed kinetic modeling Hansen, N.; Harper, M. R.; Green, W. H. Physical Chemistry Chemical Physics, Vol. 13, Issue 45 https://doi.org/10.1039/c1cp21663e	journal	January 2011
The outlook for fuels for internal combustion engines Kalghatgi, Gautam T. International Journal of Engine Research, Vol. 15, Issue 4 https://doi.org/10.1177/1468087414526189	journal	March 2014
The Application of Chemistry to the Conservation of Motor Fuels Midgley, Thomas.; Boyd, T. A. Journal of Industrial & Engineering Chemistry, Vol. 14, Issue 9 https://doi.org/10.1021/ie50153a050	journal	September 1922
Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines ^† Westbrook, Charles K.; Pitz, William J.; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 110, Issue 21 https://doi.org/10.1021/jp056362g	journal	June 2006
An Experimental and Kinetic Modeling Study of the Oxidation of the Four Isomers of Butanol Moss, Jeffrey T.; Berkowitz, Andrew M.; Oehlschlaeger, Matthew A. The Journal of Physical Chemistry A, Vol. 112, Issue 43 https://doi.org/10.1021/jp806464p	journal	October 2008
Sensitization of hydrocarbon-oxygen mixtures to detonation via cool-flame oxidation Romano, M. P.; Radulescu, M. I.; Higgins, A. J. Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80346-7	journal	January 2002
Decomposition and Hydrocarbon Growth Processes for Esters in Non-Premixed Flames ^† Schwartz, William R.; McEnally, Charles S.; Pfefferle, Lisa D. The Journal of Physical Chemistry A, Vol. 110, Issue 21 https://doi.org/10.1021/jp0549576	journal	June 2006
A numerical study of laminar flame wall quenching Westbrook, Charles K.; Adamczyk, Andrew A.; Lavoie, George A. Combustion and Flame, Vol. 40 https://doi.org/10.1016/0010-2180(81)90112-7	journal	January 1981
A rapid compression machine investigation of oxidation and auto-ignition of n-Heptane: Measurements and modeling Minetti, R.; Carlier, M.; Ribaucour, M. Combustion and Flame, Vol. 102, Issue 3 https://doi.org/10.1016/0010-2180(94)00236-L	journal	August 1995
A comprehensive iso-octane combustion model with improved thermochemistry and chemical kinetics Atef, Nour; Kukkadapu, Goutham; Mohamed, Samah Y. Combustion and Flame, Vol. 178 https://doi.org/10.1016/j.combustflame.2016.12.029	journal	April 2017
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
Chemical kinetics of the high pressure oxidation of n-butane and its relation to engine knock Pitz, William J.; Westbrook, Charles K. Combustion and Flame, Vol. 63, Issue 1-2 https://doi.org/10.1016/0010-2180(86)90115-X	journal	January 1986
Revisiting the Kinetics and Thermodynamics of the Low-Temperature Oxidation Pathways of Alkanes: A Case Study of the Three Pentane Isomers Bugler, John; Somers, Kieran P.; Silke, Emma J. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00837	journal	February 2015
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
A wide-ranging kinetic modeling study of methyl butanoate combustion Gaïl, S.; Thomson, M. J.; Sarathy, S. M. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.051	journal	January 2007
Propagation of a flame through a stratified charge combustion chamber Westbrook, Charles K. Acta Astronautica, Vol. 5, Issue 11-12 https://doi.org/10.1016/0094-5765(78)90019-X	journal	November 1978
Effects of Propane on Ignition of Methane –Ethane – Air Mixtures Westbrook, Charles K.; Pitz, William J. Combustion Science and Technology, Vol. 33, Issue 5-6 https://doi.org/10.1080/00102208308923684	journal	September 1983
The oxidation of large alkylbenzenes: An experimental and modeling study Battin-Leclerc, Frédérique; Warth, Valérie; Bounaceur, Roda Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.087	journal	January 2015
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
Structure of lean acetylene-oxygen flames Eberius, K. H.; Hoyermann, K.; Wagner, H. Cg. Symposium (International) on Combustion, Vol. 14, Issue 1 https://doi.org/10.1016/S0082-0784(73)80016-5	journal	January 1973
Shock-tube investigation of comparative ignition delay times for C1-C5 alkanes Burcat, Alexander; Scheller, Karl; Lifshitz, Assa Combustion and Flame, Vol. 16, Issue 1 https://doi.org/10.1016/S0010-2180(71)80007-X	journal	February 1971
Detailed chemical kinetic mechanisms for combustion of oxygenated fuels Fisher, E. M.; Pitz, W. J.; Curran, H. J. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80555-X	journal	January 2000
The oxidation of n-butylbenzene: Experimental study in a JSR at 10atm and detailed chemical kinetic modeling Diévart, Pascal; Dagaut, Philippe Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.013	journal	January 2011
A wide-range modeling study of iso-octane oxidation Ranzi, Eliseo; Faravelli, Tiziano; Gaffuri, Paolo Combustion and Flame, Vol. 108, Issue 1-2 https://doi.org/10.1016/S0010-2180(95)00274-X	journal	January 1997
Mechanism of inhibition of hydrogen-air flames by hydrogen bromide and its relevance to the general problem of flame inhibition Dixon-Lewis, G. Combustion and Flame, Vol. 36 https://doi.org/10.1016/0010-2180(79)90041-5	journal	January 1979
An experimental and modeling study of n -octanol combustion Cai, Liming; Uygun, Yasar; Togbé, Casimir Proceedings of the Combustion Institute, Vol. 35, Issue 1 https://doi.org/10.1016/j.proci.2014.05.088	journal	January 2015
Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels Westbrook, C. K.; Naik, C. V.; Herbinet, O. Combustion and Flame, Vol. 158, Issue 4 https://doi.org/10.1016/j.combustflame.2010.10.020	journal	April 2011
Mapping surrogate gasoline compositions into RON/MON space Morgan, Neal; Smallbone, Andrew; Bhave, Amit Combustion and Flame, Vol. 157, Issue 6 https://doi.org/10.1016/j.combustflame.2010.02.003	journal	June 2010
Hydrocarbon ignition: Automatic generation of reaction mechanisms and applications to modeling of engine knock Chevalier, C.; Pitz, W. J.; Warnatz, J. Symposium (International) on Combustion, Vol. 24, Issue 1 https://doi.org/10.1016/S0082-0784(06)80016-0	journal	January 1992
HO + CO Reaction Rates and H/D Kinetic Isotope Effects: Master Equation Models with ab Initio SCTST Rate Constants Weston, Ralph E.; Nguyen, Thanh Lam; Stanton, John F. The Journal of Physical Chemistry A, Vol. 117, Issue 5 https://doi.org/10.1021/jp311928w	journal	January 2013
Analyses of the cellular structure of detonations Shepherd, J. E.; Moen, I. O.; Murray, S. B. Symposium (International) on Combustion, Vol. 21, Issue 1 https://doi.org/10.1016/S0082-0784(88)80398-9	journal	January 1988
Gaseous hydrocarbonair detonations Tieszen, Sheldon R.; Stamps, Douglas W.; Westbrook, Charles K. Combustion and Flame, Vol. 84, Issue 3-4 https://doi.org/10.1016/0010-2180(91)90013-2	journal	April 1991
Diesel Surrogate Fuels for Engine Testing and Chemical-Kinetic Modeling: Compositions and Properties Mueller, Charles J.; Cannella, William J.; Bays, J. Timothy Energy & Fuels, Vol. 30, Issue 2 https://doi.org/10.1021/acs.energyfuels.5b02879	journal	February 2016
The autoignition of hydrocarbon fuels at high temperatures and pressures—Fitting of a mathematical model Halstead, M. P.; Kirsch, L. J.; Quinn, C. P. Combustion and Flame, Vol. 30 https://doi.org/10.1016/0010-2180(77)90050-5	journal	January 1977
Experimental and modeling study of the kinetics of oxidation of ethanol-n-heptane mixtures in a jet-stirred reactor Dagaut, Philippe; Togbé, Casimir Fuel, Vol. 89, Issue 2 https://doi.org/10.1016/j.fuel.2009.06.035	journal	February 2010
Ab Initio Chemical Kinetics for the CH ₃ + O( ³ P) Reaction and Related Isomerization–Decomposition of CH ₃ O and CH ₂ OH Radicals Xu, Z. F.; Raghunath, P.; Lin, M. C. The Journal of Physical Chemistry A, Vol. 119, Issue 28 https://doi.org/10.1021/acs.jpca.5b00553	journal	February 2015
Development of a reduced chemical mechanism targeted for a 5-component gasoline surrogate: A case study on the heat release nature in a GCI engine Chen, Yulin; Wolk, Benjamin; Mehl, Marco Combustion and Flame, Vol. 178 https://doi.org/10.1016/j.combustflame.2016.12.018	journal	April 2017
A laser flash photolysis/time-resolved FTIR emission study of a new channel in the reaction of methyl + oxygen atom: production of carbon monoxide(v) Seakins, Paul W.; Leone, Stephen R. The Journal of Physical Chemistry, Vol. 96, Issue 11 https://doi.org/10.1021/j100190a065	journal	May 1992
A Comprehensive Chemical Kinetic Reaction Mechanism for Oxidation and Pyrolysis of Propane and Propene Westbrook, Charles K.; Pitz, William J. Combustion Science and Technology, Vol. 37, Issue 3-4 https://doi.org/10.1080/00102208408923750	journal	May 1984
Experimental Confirmation of the Low-Temperature Oxidation Scheme of Alkanes Battin-Leclerc, Frédérique; Herbinet, Olivier; Glaude, Pierre-Alexandre Angewandte Chemie International Edition, Vol. 49, Issue 18 https://doi.org/10.1002/anie.200906850	journal	April 2010
On the mechanism of the HCCO + O ₂ reaction: Probing multiple pathways to a single product channel Zou, Peng; Osborn, David L. Phys. Chem. Chem. Phys., Vol. 6, Issue 8 https://doi.org/10.1039/B400183D	journal	January 2004
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
Toward a comprehensive chemical kinetic mechanism for the oxidation of acetylene: Comparison of model predictions with results from flame and shock tube experiments Miller, James A.; Mitchell, Reginald E.; Smooke, Mitchell D. Symposium (International) on Combustion, Vol. 19, Issue 1 https://doi.org/10.1016/S0082-0784(82)80189-6	journal	January 1982
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
Acetylene combustion reactions. Rate constant measurements of HCCO with O2 and C2H2 Murray, K. K.; Unfried, K. G.; Glass, G. P. Chemical Physics Letters, Vol. 192, Issue 5-6 https://doi.org/10.1016/0009-2614(92)85508-8	journal	May 1992
The low-temperature autoignition of alkylaromatics: Experimental study and modeling of the oxidation of n-butylbenzene Ribaucour, M.; Roubaud, A.; Minetti, R. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80570-6	journal	January 2000
A Mathematical Model for Hydrocarbon Autoignition at High Pressures Halstead, M. P.; Kirsch, L. J.; Prothero, A. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 346, Issue 1647 https://doi.org/10.1098/rspa.1975.0189	journal	November 1975
A detailed chemical kinetic model for gas phase combustion of TNT Pitz, William J.; Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 31, Issue 2 https://doi.org/10.1016/j.proci.2006.08.061	journal	January 2007
Detailed Kinetic Modeling Study of n -Pentanol Oxidation Heufer, K. Alexander; Sarathy, S. Mani; Curran, Henry J. Energy & Fuels, Vol. 26, Issue 11 https://doi.org/10.1021/ef3012596	journal	October 2012
Oxidation and combustion of low alkylbenzenes at high pressure: comparative reactivity and auto-ignition Roubaud, A.; Minetti, R.; Sochet, L. R. Combustion and Flame, Vol. 121, Issue 3 https://doi.org/10.1016/S0010-2180(99)00169-8	journal	March 2000
Computer-aided design of gas-phase oxidation mechanisms—Application to the modeling of n-heptane and iso-octane oxidation Côme, G. M.; Warth, V.; Glaude, P. A. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80284-0	journal	January 1996
Inhibition of hydrocarbon oxidation in laminar flames and detonations by halogenated compounds Westbrook, Charles K. Symposium (International) on Combustion, Vol. 19, Issue 1 https://doi.org/10.1016/S0082-0784(82)80185-9	journal	January 1982
Experimental and modeling study of the oxidation of n-butylbenzene Husson, B.; Bounaceur, R.; Tanaka, K. Combustion and Flame, Vol. 159, Issue 4 https://doi.org/10.1016/j.combustflame.2011.12.006	journal	April 2012
The Chemical Control of Gaseous Detonation with Particular Reference to the Internal-Combustion Engine Midgley, Thomas.; Boyd, T. A. Journal of Industrial & Engineering Chemistry, Vol. 14, Issue 10 https://doi.org/10.1021/ie50154a004	journal	October 1922
Transient laminar flame propagation in confined premixed gases: Numerical predictions Kooker, Douglas E. Symposium (International) on Combustion, Vol. 17, Issue 1 https://doi.org/10.1016/S0082-0784(79)80125-3	journal	January 1979
Comparison study of the gas-phase oxidation of alkylbenzenes and alkylcyclohexanes Herbinet, Olivier; Husson, Benoit; Le Gall, Hervé Chemical Engineering Science, Vol. 131 https://doi.org/10.1016/j.ces.2015.03.026	journal	July 2015
Unsteady heat transfer during laminar flame quenching Vosen, S. R.; Greif, R.; Westbrook, C. K. Symposium (International) on Combustion, Vol. 20, Issue 1 https://doi.org/10.1016/S0082-0784(85)80490-2	journal	January 1985
Directions in internal combustion engine research Reitz, Rolf D. Combustion and Flame, Vol. 160, Issue 1 https://doi.org/10.1016/j.combustflame.2012.11.002	journal	January 2013
A chemical kinetic study of n-butanol oxidation at elevated pressure in a jet stirred reactor Dagaut, P.; Sarathy, S. M.; Thomson, M. J. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.05.005	journal	January 2009
Bio-butanol: Combustion properties and detailed chemical kinetic model Black, G.; Curran, H. J.; Pichon, S. Combustion and Flame, Vol. 157, Issue 2 https://doi.org/10.1016/j.combustflame.2009.07.007	journal	February 2010
A Shock Tube Study of the Ignition of n-Heptane, n-Decane, n-Dodecane, and n-Tetradecane at Elevated Pressures Shen, Hsi-Ping S.; Steinberg, Justin; Vanderover, Jeremy Energy & Fuels, Vol. 23, Issue 5 https://doi.org/10.1021/ef8011036	journal	May 2009
Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate Herbinet, Olivier; Pitz, William J.; Westbrook, Charles K. Combustion and Flame, Vol. 154, Issue 3 https://doi.org/10.1016/j.combustflame.2008.03.003	journal	August 2008
A shock-tube investigation of the high-temperature oxidation of methanol Bowman, Craig T. Combustion and Flame, Vol. 25 https://doi.org/10.1016/0010-2180(75)90106-6	journal	August 1975
Autoignition measurements and a validated kinetic model for the biodiesel surrogate, methyl butanoate Dooley, S.; Curran, H. J.; Simmie, J. M. Combustion and Flame, Vol. 153, Issue 1-2 https://doi.org/10.1016/j.combustflame.2008.01.005	journal	April 2008
Experimental and surrogate modeling study of gasoline ignition in a rapid compression machine Kukkadapu, Goutham; Kumar, Kamal; Sung, Chih-Jen Combustion and Flame, Vol. 159, Issue 10 https://doi.org/10.1016/j.combustflame.2012.05.008	journal	October 2012
An updated comprehensive kinetic model of hydrogen combustion Li, Juan; Zhao, Zhenwei; Kazakov, Andrei International Journal of Chemical Kinetics, Vol. 36, Issue 10 https://doi.org/10.1002/kin.20026	journal	January 2004
Mechanism and rate of the reaction CH ₃ + O—revisited Hack, W.; Hold, M.; Hoyermann, K. Phys. Chem. Chem. Phys., Vol. 7, Issue 9 https://doi.org/10.1039/B419137D	journal	January 2005
Ethanol Oxidation: Kinetics of the α-Hydroxyethyl Radical + O ₂ Reaction da Silva, Gabriel; Bozzelli, Joseph W.; Liang, Long The Journal of Physical Chemistry A, Vol. 113, Issue 31 https://doi.org/10.1021/jp903210a	journal	August 2009
An experimental and modeling study of 2-methyl-1-butanol oxidation in a jet-stirred reactor Serinyel, Zeynep; Togbé, Casimir; Dayma, Guillaume Combustion and Flame, Vol. 161, Issue 12 https://doi.org/10.1016/j.combustflame.2014.06.004	journal	December 2014
A comprehensive chemical kinetic combustion model for the four butanol isomers Sarathy, S. Mani; Vranckx, Stijn; Yasunaga, Kenji Combustion and Flame, Vol. 159, Issue 6 https://doi.org/10.1016/j.combustflame.2011.12.017	journal	June 2012
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
Chemical Kinetics and Combustion Modeling Miller, J. A.; Kee, R. J.; Westbrook, C. K. Annual Review of Physical Chemistry, Vol. 41, Issue 1 https://doi.org/10.1146/annurev.pc.41.100190.002021	journal	October 1990
Experimental Confirmation of the Low-Temperature Oxidation Scheme of Alkanes Battin-Leclerc, Frédérique; Herbinet, Olivier; Glaude, Pierre-Alexandre Angewandte Chemie, Vol. 122, Issue 18 https://doi.org/10.1002/ange.200906850	journal	April 2010
Propagation of a flame through a stratified charge combustion chamber Westbrook, Charles K. Gasdynamics of Explosions and Reactive Systems https://doi.org/10.1016/b978-0-08-025442-5.50022-6	book	January 1980
An Experimental and Kinetic Modeling Study of the Oxidation of the Four Isomers of Butanol Moss, Jeffrey T.; Berkowitz, Andrew M.; Oehlschlaeger, Matthew A. arXiv https://doi.org/10.48550/arxiv.0903.3708	text	January 2009

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