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Molecular Structure Effects On Laminar Burning Velocities At Elevated Temperature And Pressure
Technical Paper
2004-01-2936
ISSN: 0148-7191, e-ISSN: 2688-3627
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English
Abstract
The laminar burning velocities of 45 hydrocarbons have been investigated in a constant volume combustion vessel at elevated temperature and pressure. The mixtures are ignited in the center of a spherical vessel at an initial temperature of 450 K and pressure of 304 kPa. Data have been acquired over the stoichiometry range of 0.55 ≤ ϕ ≤ 1.4. The burning velocity is determined from a thermodynamic analysis of the pressure vs. time data. The results for alkanes and alkenes are consistent with trends previously identified in the literature, i.e., alkenes are faster than the corresponding alkane with the same carbon connectivity. For both alkanes and alkenes, branching lowers the burning velocity. In addition, terminal alkenes and alkynes are found to be slightly faster than internal alkenes and alkynes. The present study includes broader coverage of aromatics than previous literature reports. The burning velocities for aromatics show a strong dependence on the type and site of alkyl substitution; methyl substitution lowers the burning velocity more than substitution with larger alkyl groups. For multiple methyl group substitution, meta substitution lowers the burning velocity more than ortho/para. The physical and chemical kinetic bases for the variation of burning velocity with molecular structure are discussed with the aid of elemental flux analyses of simulations using detailed chemical kinetic mechanisms. A consistent trend is identified in which “fast” burning fuels have a higher flux into decomposition pathways that yield H atoms and C2 fragments, while “slow” fuels have a higher flux into pathways that form CH3 radicals. The data and analysis presented in this paper provide a comprehensive, fundamental basis for relating fuel structure effects to combustion efficiency and emissions.
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Farrell, J., Johnston, R., and Androulakis, I., "Molecular Structure Effects On Laminar Burning Velocities At Elevated Temperature And Pressure," SAE Technical Paper 2004-01-2936, 2004, https://doi.org/10.4271/2004-01-2936.Also In
SI Engine Performance and Additives, Gasoline Engine Cold Start, and Direct Injection
Number: SP-1895; Published: 2004-10-25
Number: SP-1895; Published: 2004-10-25
References
- Kuo T.-W. J. Eng. Gas Turbines Power 112 348 56 1990
- Farrell J.T. Weissman W. Johnston R.J. Nishimura J. Ueda T. Iwashita Y. “Fuel Effects on SIDI Efficiency and Emissions” SAE 2003-01-3186
- Gerstein M. Levine O. Wong E. “Fundamental Flame Velocities of Hydrocarbons” Ind. Eng. Chem. 43 2770 2 1951
- Gerstein M. Levine O. Wong E. “Flame Propagation. II. The Determination of Fundamental Burning Velocities of Hydrocarbons by a Revised Tube Method” J. Am. Chem. Soc. 73 418 22 1951
- Wagner P. Dugger G.L. “Flame Propagation. V. Structural Influences on Burning Velocity. Comparison of Measured and Calculated Burning Velocity” J. Am. Chem. Soc. 77 227 31 1955
- Gibbs G.J. Calcote H.F. “Effect of Molecular Structure on Burning Velocity” J. Chem. Eng. Data 4 3 226 1959
- Davis S.G. Law C.K. “Determination of Fuel Structure Effects on Laminar Flame Speeds of C 1 to C 8 Hydrocarbons” Combust. Sci. and Tech. 140 427 49 1998
- Bradley D. Hicks R.A. Lawes M. Sheppard C.G.W. Wooley R. “The Measurement of Laminar Burning Velocities and Markstein Numbers for Iso-octane-Air and Iso-octane-n-Heptane-Air Mixtures at Elevated Temperatures and Pressures in an Explosion Bomb” Comb. Flame 115 126 44 1998
- Hassan M.I. Aung K.T. Kwon O.C. Faeth G.M. “Properties of Laminar Premixed Hydrocarbon/Air Flames at Various Pressures” J. Propulsion and Power 14 4 479 88 1998
- Aung K.T. Tseng K.-K Ismail M.A. Faeth G.M. “Laminar Burning Velocities and Markstein Numbers of Hydrocarbon/Air Flames” Comb. Flame 102 526 30 1995
- Sharma S.P. Agrawal D.D. Gupta C.P. “The Pressure and Temperature Dependence of Burning Velocity in a Spherical Combustion Bomb” 18 th Symp. (Int) Comb. 493 501 1981
- Iijima T. Takeno T. “Effects of Temperature and Pressure on Burning Velocity” Comb. Flame 65 35 43 1986
- Dong Y. Vagelopoulos C.M. Spedding G.R. Egolfopoulos F.N. “Measurement of Laminar Flame Speeds Through Digital Particle Image Velocimetry: Mixtures of Methane and Ethane with Hydrogen, Oxygen, Nitrogen, and Helium” 29 th Symp. (Int) Comb. 1419 26 2002
- Metghalchi M. Keck J.C. “Laminar Burning Velocity of Propane-Air Mixtures at High Temperature and Pressure” Comb. Flame 38 143 54 1980
- Metghalchi M. Keck J.C. “Burning Velocities of Mixtures of Air With Methanol, Isooctane, and Indolene at High Pressure and Temperature” Comb. Flame 48 191 210 1982
- Bradley D. Sheppard C.G.W. Woolley R. Greenhalgh D.A. Lockett R.D. “The Development and Structure of Flame Instabilities and Cellularity at Low Markstein Numbers in Explosions” Comb. Flame 122 195 209 2000
- Gu X.J. Haq M.Z. Lawes M. Wooley R. “Laminar Burning Velocity and Markstein Lengths of Methane-Air Flames” Comb. Flame 121 41 58 2000
- Rozenchan G. Zhu D.L. Law C.K. Tse S. D. “Outward Propagation, Burning Velocities, and Chemical Effects of Methane Flames up to 60 ATM 29 th Symp. (Int) Comb. 1461 9 2002
- Rahim F. Elia M. Ulinski M. Metghalchi M. “Burning Velocity Measurements of Methane-Oxygen-Argon Mixtures and an Application to Extend Methane-Air Burning Velocity Measurements” Int. J. Engine Research 3 81 92 2002
- Johnston R.J. Farrell J.T. “Laminar Burning Velocities and Markstein Lengths Of Aromatics At Elevated Temperature And Pressure”
- Andrews G.E. Bradley D. “Determination of Burning Velocities: A Critical Review” Comb. Flame 18 133 53 1972
- Law C.K. “Dynamics of Stretched Flames” 22 nd Symp. (Int) Comb. 1381 402 1988
- Bradley D. Habik S. E.-D El-Sherif S.A. “A Generalization of Laminar Burning Velocities and Volumetric Heat Release Rates” Comb. Flame 87 336 46 1991
- Hibbard R.R. Pinkel B. “Flame Propagation. IV. Correlation of Maximum Fundamental Flame Velocity with Hydrocarbon Structure” J. Am. Chem. Soc. 73 1622 5 1951
- Smith G.P. Golden D.M. Frenklach M. Moriarty N.W. Eiteneer B. Goldenberg M. Bowman C.T. Hanson R.K. Song S. Gardiner W.C. Lissianski V.V. Qin Z. http://www.me.berkeley.edu/gri_mech/
- Qin Z. Lissianski V.V. Yang H. Gardiner W.C. Davis S.G. Wang H. “Combustion Chemistry Of Propane: A Case Study Of Detailed Reaction Mechanism Optimization” 28 th Symp. (Int) Comb. 1663 9 2000
- Warnatz J. “The Structure Of Laminar Alkane, Alkene, And Acetylene Flames” 18 th Symp. (Int) Comb. 369 84 1981
- Westbrook C.K. Dryer F.L. “Chemical Kinetic Modeling of Hydrocarbon Combustion” Prog. Energy Combust. Sci. 10 1 57 1984
- Curran H.J. Pitz W.J. Westbrook C.K. Callahan C.V. Dryer F.L. “Oxidation Of Automotive Primary Reference Fuels At Elevated Pressures” 27 th Symp. (Int) Comb. 379 87 1998
- Westbrook C.K. Pitz W.J. Curran H.J. Boercker J. Kunrath E. “Chemical Kinetic Modeling Study Of Shock Tube Ignition Of Heptane Isomers” Int. J. Chem. Kin. 33 12 868 77 2001
- Battin-Leclerc F. “Development Of Kinetic Models For The Formation And Degradation Of Unsaturated Hydrocarbons At High Temperature” Phys. Chem. Chem. Phys. 4 11 2072 8 2002
- NIST-JANAF Thermochemical Tables Third Journal of Physical and Chemical Reference Data
- Grenda J.M. Bozzelli J.W. Computers in Chemistry
- Strehlow R.A. Combustion Fundamentals McGraw-Hill New York 1988
- Heywood J.B. Internal Combustion Engine Fundamentals McGraw-Hill New York 1988
- Gabano J.D. Kageyama T. Fisson F. Leyer J.C. “Experimental Simulation of Engine Knock by Means of a Preheated Static Combustion Chamber” 22 nd Symp. (Int) Comb. 447 54 1988
- Bradley D. Sheppard C.G.W. Woolley R. “Unstable Explosion Flames and Acoustic Oscillations” Presentation at ICDERS 2001
- Lewis B. von Elbe G. Combustion, Flames and Explosions of Gases Academic Press Orlando 1987
- Bradley D.
- Revel J. Boettner J.C. Cathonnet M. Bachman J.S. “Derivation Of A Global Chemical Kinetic Mechanism For Methane Ignition And Combustion” J. Journal de Chimie Physique et de Physico-Chimie Biologique 91 365 82 1994
- Kee R.J. Rupley F.M. Meeks E. Miller J. A. “ CHEMKIN-III: A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical and Plasma Kinetics” 1996
- Kee R.J. Grcar J.F. Smooke M.D. Miller J.A. “ PREMIX: A Fortran Program For Modeling Steady Laminar One-Dimensional Premixed Flames” 1985
- Androulakis I.P. Grenda J.M. Bozzelli J.W. J. AIChE
- Fristrom R.M. Flame Structure and Processes Oxford University Press New York 1995
- Glassman I. Combustion Academic Press San Diego 1996
- Ryan T.W. III Lestz S.S. “The Laminar Burning Velocity of Isooctane, N-Heptane, Methanol, Methane, and Propane at Elevated Temperature and Pressures in the Presence of a Diluent” SAE Paper 800103 1980
- Lee D. Shakal J. Goto S. Ishikawa H. SAE Paper 982448 1998
- Simon D.M. “Flame Propagation. III. Theoretical Consideration Of The Burning Velocities Of Hydrocarbons” J. Am. Chem. Soc. 73 422 1951
- Walker P.L. Wright C.C. “Hydrocarbon Burning Velocities Predicted By Thermal Versus Diffusional Mechanisms” J. Am. Chem. Soc. 74 3769 1952
- Kretschmer D. Odgers J. “The Prediction of Laminar Flame Speeds for Weak Mixtures” Transactions of ASME 119 566 572 1997
- Burcat A. Scheller K. Lifschitz A. “Shock Tube Investigation Of Ignition In Ethane-Oxygen-Argon Mixtures” Comb. Flame. 16 29 33 1971
- Miller J.A. Kee R.J. Westbrook C.K. “Chemical Kinetics and Combustion Modeling” Annu. Rev. Phys. Chem. 41 345 87 1990
- Chang A.Y. Bozzelli J.W. Dean A.M. “Kinetic Analysis Of Complex Chemical Activation And Unimolecular Dissociation Reactions Using QRRK Theory And The Modified Strong Collision Approximation” Zeitschrift für Physikalische Chemie (Muenchen) 214 11 1533 1568 2000
- Babushok V. Tsang W. Linteris G.T. Reinelt D. “Chemical Limits To Flame Inhibition” Comb. Flame. 115 551 60 1998
- Minetti R. Roubaud A. Therssen E. Ribaucour M. Sochet L.R. “The Chemistry Of Pre-Ignition Of N-Pentane And 1-Pentene” Comb. Flame. 118 213 20 1999
- Leppard W.R. “A Comparison of Olefin and Paraffin Autoignition Chemistries: A Motored-Engine Study” SAE Paper 892081 1989
- Dagaut P. Cathonnet M. Boettner J.C. “Experimental Study And Kinetic Modeling Of Propene Oxidation In A Jet Stirred Flow Reactor” J. Phys Chem 92 661 1988
- Chakir A. Cathonnet M. Boettner J.C. Gaillard F. “Kinetic Study Of 1-Butene Oxidation In A Jet-Stirred Flow Reactor” 22 nd Symp. (Int) Comb. 873 1988
- Thomas S.D. Bhargava A. Westmoreland P.R. Linstedt R.P. Skevis G. “Propene Oxidation Chemistry In Laminar Premixed Flames” Bull. Soc. Chim. Belg. 105 501 1996
- Heyberger B. Belmekki N. Conraud V. Glaude P.-A. Fournet R. Battin-Leclerc F. “Oxidation of Small Alkenes at High Temperature” Int. J. Chem. Kin. 34 666 77 2002
- Zhong X. “Molecular Beam Mass Spectrometry Measurement Of 1-Butene Pyrolysis And Combustion Products: Stable And Active Species Profiles, And, Combustion Modeling Of Benzene, Phenol, Anisole And Cyclopentadiene Thermodynamic Parameters And Elementary Reaction Kinetic Mechanism” Rutgers University Newark 1998
- Zhong X. Bozzelli J.W. “Thermochemical And Kinetic Analysis On The Addition Reactions Of H, O, OH, And HO 2 With 1,3-Cyclopentadiene” Int. J. Chem. Kin. 29 893 1997
- Zhong X. Bozzelli J.W. “Thermochemical and Kinetic Analysis of the H, OH, HO 2 , O, and O 2 Association Reactions with Cyclopentadienyl Radical” J. Phys Chem 102 3537 1998
- Pitts W.J. Sheshadri K. Bozzelli J.W. Zhong X. Westbrook C.K. United States Meeting of the Combustion Inst, Proceedings 2001
- Bozzelli J.W.
- Davis S.G. Wang H. Brezinsky K. Law C.K. “Laminar Flame Speeds and Oxidation Kinetics of Benzene-Air and Toluene-Air Flames” 22 nd Symp. (Int) Comb. 1025 1996
- Venkat C. Brezinsky K. Glassman I. “High-Temperature Oxidation Of Aromatic Hydrocarbons” 19 th Symp. (Int) Comb. 143 1982
- Litzinger T.A. Brezinsky K. Glassman I. “The Oxidation of Ethylbenzene Near 1060 K” Comb. Flame. 63 251 67 1986
- Litzinger T.A. Brezinsky K. Glassman I. “Reactions of N-Propylbenzene During Gas Phase Oxidation” Comb. Sci. and Tech. 50 117 33 1986
- Brezinsky K. Linteris G.T. Litzinger T.A. Glassman I. “High Temperature Oxidation of N-Alkyl Benzenes” 21 st Symp. (Int) Comb. 833 40 1986
- Brezinsky K. Litzinger T.A. Glassman I. “The High Temperature Oxidation Of The Methyl Side Chain Of Toluene” Int. J. Chem. Kin. 16 1053 1984
- Dagaut P. Ristori A. El Bakali A. Cathonnet M. “Experimental And Kinetic Modeling Study of the Oxidation of n-Propylbenzene” Fuel 81 173 84 2002
- Roubaud A. Minetti R. Sochet L.R. “Oxidation and Combustion of Low Alkylbenzenes at High Pressure: Comparative Reactivity and Auto-Ignition” Comb. Flame. 121 535 41 2000
- Emdee J.L. Brezinsky K. Glassman I. “Oxidation of o-Xylene” 23 rd Symp. (Int) Comb. 77 84 1990
- Chapman O.L. Tsou U.-P.E. Johnson J.W. “Thermal Isomerization of Benzocyclobutene” J. Am. Chem. Soc. 109 553 1987
- Emdee J.L. Brezinsky K. Glassman I. “High-Temperature Oxidation Mechanisms of m- and p-Xylene” J. Phys. Chem. 95 1626 35 1991
- Gregory D. Jackson R.A. Bennett P.J “Mechanisms for the Formation of Exhaust Hydrocarbons in a Single Cylinder Spark-Ignition Engine, Fueld with Deuterium-Labeled ortho-, meta-, and para-xylene” Comb. Flame. 118 459 68 1999
- Egolfopoulos F.N. Du D.X. Law C.K. “A Study on Ethanol Oxidation Kinetics in Laminar Premixed Flames, Flow Reactors, and Shock Tubes” 24 th Symp. (Int) Comb. 833 41 1992
- Li J. Kazakov A. Dryer F.L. “Ethanol Pyrolysis Experiments In A Variable Pressure Flow Reactor” Int. J. Chem. Kin. 33 859 2001
- Marinov N. “A Detailed Chemical Kinetic Model For High Temperature Ethanol Oxidation” Int. J. Chem. Kin. 31 183 1999