The Effect of Carbon–Carbon Double Bonds on the Combustion Chemistry of Small Fatty Acid Esters

Yang, Bin; Westbrook, Charles K.; Cool, Terrill A.; Hansen, Nils; Kohse-Höinghaus, Katharina

doi:10.1524/zpch.2011.0167

The Effect of Carbon–Carbon Double Bonds on the Combustion Chemistry of Small Fatty Acid Esters

Journal Article · Thu Dec 01 04:00:00 EST 2011 · Zeitschrift fuer Physikalische Chemie

DOI:https://doi.org/10.1524/zpch.2011.0167· OSTI ID:1381188

Yang, Bin; Westbrook, Charles K.; Cool, Terrill A.; Hansen, Nils; Kohse-Höinghaus, Katharina

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001198

OSTI ID:: 1381188

Journal Information:: Zeitschrift fuer Physikalische Chemie, Journal Name: Zeitschrift fuer Physikalische Chemie Journal Issue: 11-12 Vol. 225; ISSN 0942-9352

Publisher:: de Gruyter

Country of Publication:: United States

Language:: English

References (43)

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
Near-threshold absolute photoionization cross-sections of some reaction intermediates in combustion Wang, Juan; Yang, Bin; Cool, Terrill A. International Journal of Mass Spectrometry, Vol. 269, Issue 3 https://doi.org/10.1016/j.ijms.2007.10.013	journal	February 2008
Determination of absolute photoionization cross sections for isomers of C3H5: allyl and 2-propenyl radicals Robinson, Jason C.; Sveum, Niels E.; Neumark, Daniel M. Chemical Physics Letters, Vol. 383, Issue 5-6 https://doi.org/10.1016/j.cplett.2003.11.075	journal	January 2004
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 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
Isotope Effects in the Photoionization Yields and the Absorption Cross Sections for Acetylene, Propyne, and Propene Person, James C.; Nicole, Paul P. The Journal of Chemical Physics, Vol. 53, Issue 5 https://doi.org/10.1063/1.1674254	journal	September 1970
THERM: Thermodynamic property estimation for gas phase radicals and molecules Ritter, Edward R.; Bozzelli, Joseph W. International Journal of Chemical Kinetics, Vol. 23, Issue 9 https://doi.org/10.1002/kin.550230903	journal	September 1991
Absolute Photoionization Cross-Section of the Methyl Radical ^† Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M. The Journal of Physical Chemistry A, Vol. 112, Issue 39 https://doi.org/10.1021/jp8022937	journal	October 2008
Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel Metcalfe, Wayne K.; Simmie, John M.; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 114, Issue 17 https://doi.org/10.1021/jp9120436	journal	April 2010
Preparation of Palm Oil Biodiesel and Effect of Various Additives on NO_xEmission Reduction in B20: An Experimental Study Vedaraman, N.; Puhan, Sukumar; Nagarajan, G. International Journal of Green Energy, Vol. 8, Issue 3 https://doi.org/10.1080/15435075.2011.557847	journal	April 2011
Photoionization cross sections for reaction intermediates in hydrocarbon combustion Cool, Terrill A.; Wang, Juan; Nakajima, Koichi International Journal of Mass Spectrometry, Vol. 247, Issue 1-3 https://doi.org/10.1016/j.ijms.2005.08.018	journal	December 2005
An experimental and kinetic modeling study of methyl formate low-pressure flames Dooley, S.; Dryer, F. L.; Yang, B. Combustion and Flame, Vol. 158, Issue 4 https://doi.org/10.1016/j.combustflame.2010.11.003	journal	April 2011
Biofuel Combustion Chemistry: From Ethanol to Biodiesel Kohse-Höinghaus, Katharina; Oßwald, Patrick; Cool, Terrill A. Angewandte Chemie International Edition, Vol. 49, Issue 21 https://doi.org/10.1002/anie.200905335	journal	May 2010
Photoionization mass spectrometer for studies of flame chemistry with a synchrotron light source Cool, Terrill A.; McIlroy, Andrew; Qi, Fei Review of Scientific Instruments, Vol. 76, Issue 9 https://doi.org/10.1063/1.2010307	journal	September 2005
Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry Hansen, Nils; Cool, Terrill A.; Westmoreland, Phillip R. Progress in Energy and Combustion Science, Vol. 35, Issue 2 https://doi.org/10.1016/j.pecs.2008.10.001	journal	April 2009
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
Fundamental Study of the Oxidation Characteristics and Pollutant Emissions of Model Biodiesel Fuels Feng, Qiyao; Wang, Yang L.; Egolfopoulos, Fokion N. Industrial & Engineering Chemistry Research, Vol. 49, Issue 21 https://doi.org/10.1021/ie100481q	journal	June 2010
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
Biodiesel combustion: Advances in chemical kinetic modeling Lai, Jason Y. W.; Lin, Kuang C.; Violi, Angela Progress in Energy and Combustion Science, Vol. 37, Issue 1 https://doi.org/10.1016/j.pecs.2010.03.001	journal	February 2011
Experimental and chemical kinetic modeling study of small methyl esters oxidation: Methyl (E)-2-butenoate and methyl butanoate Gaïl, S.; Sarathy, S. M.; Thomson, M. J. Combustion and Flame, Vol. 155, Issue 4 https://doi.org/10.1016/j.combustflame.2008.04.007	journal	December 2008
Selective detection of isomers with photoionization mass spectrometry for studies of hydrocarbon flame chemistry Cool, Terrill A.; Nakajima, Koichi; Mostefaoui, Toufik A. The Journal of Chemical Physics, Vol. 119, Issue 16 https://doi.org/10.1063/1.1611173	journal	October 2003
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
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
Effect of biodiesel fuels on diesel engine emissions Lapuerta, M.; Armas, O.; Rodriguezfernandez, J. Progress in Energy and Combustion Science, Vol. 34, Issue 2 https://doi.org/10.1016/j.pecs.2007.07.001	journal	April 2008
Effect of biodiesel unsaturated fatty acid on combustion characteristics of a DI compression ignition engine Puhan, Sukumar; Saravanan, N.; Nagarajan, G. Biomass and Bioenergy, Vol. 34, Issue 8 https://doi.org/10.1016/j.biombioe.2010.02.017	journal	August 2010
Determination of absolute photoionization cross sections for vinyl and propargyl radicals Robinson, Jason C.; Sveum, Niels E.; Neumark, Daniel M. The Journal of Chemical Physics, Vol. 119, Issue 11 https://doi.org/10.1063/1.1606440	journal	September 2003
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
Sampling Probe Influences on Temperature and Species Concentrations in Molecular Beam Mass Spectroscopic Investigations of Flat Premixed Low-pressure Flames Struckmeier, Ulf; Oßwald, Patrick; Kasper, Tina Zeitschrift für Physikalische Chemie, Vol. 223, Issue 4-5 https://doi.org/10.1524/zpch.2009.6049	journal	May 2009
A detailed chemical kinetic reaction mechanism for oxidation of four small alkyl esters in laminar premixed flames Westbrook, C. K.; Pitz, W. J.; Westmoreland, P. R. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.106	journal	January 2009
Combustion of fat and vegetable oil derived fuels in diesel engines Graboski, Michael S.; McCormick, Robert L. Progress in Energy and Combustion Science, Vol. 24, Issue 2 https://doi.org/10.1016/S0360-1285(97)00034-8	journal	January 1998
An experimental and computational study of methyl ester decomposition pathways using shock tubes Farooq, A.; Davidson, D. F.; Hanson, R. K. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.06.084	journal	January 2009
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
Determination of enthalpy of formation of methyl and ethyl esters of fatty acids Lapuerta, Magín; Rodríguez-Fernández, José; Oliva, Fermín Chemistry and Physics of Lipids, Vol. 163, Issue 2 https://doi.org/10.1016/j.chemphyslip.2009.11.002	journal	February 2010
Studies of C4 and C10 methyl ester flames Wang, Yang L.; Feng, Qiyao; Egolfopoulos, Fokion N. Combustion and Flame, Vol. 158, Issue 8 https://doi.org/10.1016/j.combustflame.2010.12.032	journal	August 2011
Experimental and Modeling Study of C ₅ H ₁₀ O ₂ Ethyl and Methyl Esters ^† Metcalfe, W. K.; Dooley, S.; Curran, H. J. The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp067582c	journal	May 2007
Enthalpies of Formation, Bond Dissociation Energies and Reaction Paths for the Decomposition of Model Biofuels: Ethyl Propanoate and Methyl Butanoate ^† El-Nahas, Ahmed M.; Navarro, Maria V.; Simmie, John M. The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp067413s	journal	May 2007
Isomer-specific combustion chemistry in allene and propyne flames Hansen, Nils; Miller, James A.; Westmoreland, Phillip R. Combustion and Flame, Vol. 156, Issue 11 https://doi.org/10.1016/j.combustflame.2009.07.014	journal	November 2009
Absolute cross-sections for dissociative photoionization of some small esters Wang, Juan; Yang, Bin; Cool, Terrill A. International Journal of Mass Spectrometry, Vol. 292, Issue 1-3 https://doi.org/10.1016/j.ijms.2010.02.010	journal	May 2010
Isomer-Specific Fuel Destruction Pathways in Rich Flames of Methyl Acetate and Ethyl Formate and Consequences for the Combustion Chemistry of Esters ^† Osswald, Patrick; Struckmeier, Ulf; Kasper, Tina The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp068337w	journal	May 2007
Dependence of biodiesel fuel properties on the structure of fatty acid alkyl esters Knothe, Gerhard Fuel Processing Technology, Vol. 86, Issue 10 https://doi.org/10.1016/j.fuproc.2004.11.002	journal	June 2005
Studies of a fuel-rich propane flame with photoionization mass spectrometry Cool, Terrill A.; Nakajima, Koichi; Taatjes, Craig A. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.103	journal	January 2005
Thermodynamic Data for the Modeling of the Thermal Decomposition of Biodiesel. 1. Saturated and Monounsaturated FAMEs Osmont, Antoine; Catoire, Laurent; Dagaut, Philippe The Journal of Physical Chemistry A, Vol. 114, Issue 11 https://doi.org/10.1021/jp904896r	journal	August 2009
Predictive Model To Assess the Molecular Structure of Biodiesel Fuel Chuck, Christopher J.; Bannister, Chris D.; Hawley, J. Gary Energy & Fuels, Vol. 23, Issue 4 https://doi.org/10.1021/ef801085s	journal	February 2009

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