Biofuel Combustion Chemistry: From Ethanol to Biodiesel

Kohse‐Höinghaus, Katharina; Oßwald, Patrick; Cool, Terrill A; Kasper, Tina; Hansen, Nils; Qi, Fei; Westbrook, Charles K; Westmoreland, Phillip R

doi:10.1002/anie.200905335

Biofuel Combustion Chemistry: From Ethanol to Biodiesel

Journal Article · Thu May 06 00:00:00 EDT 2010 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.200905335· OSTI ID:1060501

Kohse‐Höinghaus, Katharina ^[1]; Oßwald, Patrick; Cool, Terrill A; Kasper, Tina; Hansen, Nils; Qi, Fei; Westbrook, Charles K; Westmoreland, Phillip R

Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551

Biofuels, such as bio‐ethanol, bio‐butanol, and biodiesel, are of increasing interest as alternatives to petroleum‐based transportation fuels because they offer the long‐term promise of fuel‐source regenerability and reduced climatic impact. Current discussions emphasize the processes to make such alternative fuels and fuel additives, the compatibility of these substances with current fuel‐delivery infrastructure and engine performance, and the competition between biofuel and food production. However, the combustion chemistry of the compounds that constitute typical biofuels, including alcohols, ethers, and esters, has not received similar public attention. Herein we highlight some characteristic aspects of the chemical pathways in the combustion of prototypical representatives of potential biofuels. The discussion focuses on the decomposition and oxidation mechanisms and the formation of undesired, harmful, or toxic emissions, with an emphasis on transportation fuels. New insights into the vastly diverse and complex chemical reaction networks of biofuel combustion are enabled by recent experimental investigations and complementary combustion modeling. Understanding key elements of this chemistry is an important step towards the intelligent selection of next‐generation alternative fuels.

Research Organization:: Cornell Univ., Ithaca, NY (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: FG02-01ER15180

OSTI ID:: 1060501

Report Number(s):: DOE-ER15180-8

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Journal Issue: 21 Vol. 49; ISSN 1433-7851

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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Identification of combustion intermediates in isomeric fuel-rich premixed butanol–oxygen flames at low pressure Yang, B.; Oswald, P.; Li, Y. Combustion and Flame, Vol. 148, Issue 4 https://doi.org/10.1016/j.combustflame.2006.12.001	journal	March 2007
Investigation of HCCI combustion of diethyl ether and ethanol mixtures using carbon 14 tracing and numerical simulations Mack, J. H.; Flowers, D. L.; Buchholz, B. A. Proceedings of the Combustion Institute, Vol. 30, Issue 2 https://doi.org/10.1016/j.proci.2004.08.136	journal	January 2005
Energy Barriers for the Addition of H, ĊH ₃ , and Ċ ₂ H ₅ to CH ₂ ═CHX [X = H, CH ₃ , OH] and for H-Atom Addition to RCH═O [R = H, CH ₃ , Ċ ₂ H ₅ , n -C ₃ H ₇ ]: Implications for the Gas-Phase Chemistry of Enols Simmie, John M.; Curran, Henry J. The Journal of Physical Chemistry A, Vol. 113, Issue 27 https://doi.org/10.1021/jp903244r	journal	June 2009
Composition of reaction intermediates for stoichiometric and fuel-rich dimethyl ether flames: flame-sampling mass spectrometry and modeling studies Wang, Juan; Chaos, Marcos; Yang, Bin Physical Chemistry Chemical Physics, Vol. 11, Issue 9 https://doi.org/10.1039/b815988b	journal	January 2009
Production of Liquid Hydrocarbons from Biomass Metzger, Jürgen O. Angewandte Chemie International Edition, Vol. 45, Issue 5 https://doi.org/10.1002/anie.200502895	journal	January 2006
Computational and experimental study of the effects of adding dimethyl ether and ethanol to nonpremixed ethylene/air flames Bennett, Beth Anne V.; McEnally, Charles S.; Pfefferle, Lisa D. Combustion and Flame, Vol. 156, Issue 6 https://doi.org/10.1016/j.combustflame.2009.01.020	journal	June 2009
The chemical structures of opposed flow diffusion flames of C3 oxygenated hydrocarbons (isopropanol, dimethoxy methane, and dimethyl carbonate) and their mixtures Sinha, A.; Thomson, M. J. Combustion and Flame, Vol. 136, Issue 4 https://doi.org/10.1016/j.combustflame.2003.12.011	journal	March 2004
The effects of dimethyl ether and ethanol on benzene and soot formation in ethylene nonpremixed flames McEnally, Charles S.; Pfefferle, Lisa D. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.07.005	journal	January 2007
An experimental and kinetic modeling study of n-propanol and iso-propanol combustion Frassoldati, Alessio; Cuoci, Alberto; Faravelli, Tiziano Combustion and Flame, Vol. 157, Issue 1 https://doi.org/10.1016/j.combustflame.2009.09.002	journal	January 2010
Measurements of dimethyl ether/air mixture burning velocities by using particle image velocimetry Zhao, Z.; Kazakov, A.; Dryer, F. L. Combustion and Flame, Vol. 139, Issue 1-2 https://doi.org/10.1016/j.combustflame.2004.06.009	journal	October 2004
Study of dimethyl ether homogeneous charge compression ignition combustion process using a multi-dimensional computational fluid dynamics model Huang, Chen; Yao, Mingfa; Lu, Xingcai International Journal of Thermal Sciences, Vol. 48, Issue 9 https://doi.org/10.1016/j.ijthermalsci.2009.02.006	journal	September 2009
Experimental investigation of methanol and ethanol flames in nonuniform flows Seiser, R.; Humer, S.; Seshadri, K. Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.101	journal	January 2007
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
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
Effect of dimethoxymethane addition on the experimental structure of a rich ethylene/oxygen/argon flame Renard, C.; Van Tiggelen, P. J.; Vandooren, J. Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80157-2	journal	January 2002
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
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Combustion at the focus: laser diagnostics and control Kohse-Höinghaus, Katharina; Barlow, Robert S.; Aldén, Marcus Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.274	journal	January 2005
Conversion of wood pyrolysates to PCDD/F Tame, N. W.; Dlugogorski, B. Z.; Kennedy, E. M. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.07.022	journal	January 2009
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
Fuelling of a compression ignition engine on ethanol with DME as ignition promoter: Effect of injector configuration Cipolat, D.; Bhana, N. Fuel Processing Technology, Vol. 90, Issue 9 https://doi.org/10.1016/j.fuproc.2009.05.006	journal	September 2009
Impact of acetaldehyde and NO addition on the 1-octene oxidation under simulated HCCI conditions Piperel, A.; Dagaut, P.; Montagne, X. Proceedings of the Combustion Institute, Vol. 32, Issue 2 https://doi.org/10.1016/j.proci.2008.08.004	journal	January 2009
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
Effects of mixing on ammonia oxidation in combustion environments at intermediate temperatures Grcar, Joseph F.; Glarborg, Peter; Bell, John B. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.018	journal	January 2005
A comprehensive experimental study of low-pressure premixed C3-oxygenated hydrocarbon flames with tunable synchrotron photoionization Li, Yuyang; Wei, Lixia; Tian, Zhenyu Combustion and Flame, Vol. 152, Issue 3 https://doi.org/10.1016/j.combustflame.2007.10.012	journal	February 2008
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
Effects of ethyl tert-butyl ether addition to diesel fuel on characteristics of combustion and exhaust emissions of diesel engines Li, Tie; Suzuki, Masaru; Ogawa, Hideyuki Fuel, Vol. 88, Issue 10 https://doi.org/10.1016/j.fuel.2009.02.041	journal	October 2009
Studies of aromatic hydrocarbon formation mechanisms in flames: Progress towards closing the fuel gap McEnally, Charles S.; Pfefferle, Lisa D.; Atakan, Burak Progress in Energy and Combustion Science, Vol. 32, Issue 3 https://doi.org/10.1016/j.pecs.2005.11.003	journal	January 2006
Transformation of organic and inorganic sulphur in a lignite during pyrolysis: Influence of inherent and added inorganic matter Yani, Setyawati; Zhang, Dong-ke Proceedings of the Combustion Institute, Vol. 32, Issue 2 https://doi.org/10.1016/j.proci.2008.06.189	journal	January 2009
Soot and chemiluminescence in diesel combustion of bio-derived, oxygenated and reference fuels Klein-Douwel, R. J. H.; Donkerbroek, A. J.; van Vliet, A. P. Proceedings of the Combustion Institute, Vol. 32, Issue 2 https://doi.org/10.1016/j.proci.2008.06.140	journal	January 2009
Bio-diesel effects on combustion processes in an HSDI diesel engine using advanced injection strategies Fang, Tiegang; Lee, Chia-fon F. Proceedings of the Combustion Institute, Vol. 32, Issue 2 https://doi.org/10.1016/j.proci.2008.07.031	journal	January 2009
An experimental and kinetic modeling study of n-butanol combustion Sarathy, S. M.; Thomson, M. J.; Togbé, C. Combustion and Flame, Vol. 156, Issue 4 https://doi.org/10.1016/j.combustflame.2008.11.019	journal	April 2009
CELLULOSIC ETHANOL: Biofuel Researchers Prepare to Reap a New Harvest Service, R. F. Science, Vol. 315, Issue 5818 https://doi.org/10.1126/science.315.5818.1488	journal	March 2007
Identification of Combustion Intermediates in Low-Pressure Premixed Pyridine/Oxygen/Argon Flames Tian, Zhenyu; Li, Yuyang; Zhang, Taichang The Journal of Physical Chemistry A, Vol. 112, Issue 51 https://doi.org/10.1021/jp8066537	journal	December 2008
A study of the low temperature autoignition of methyl esters HadjAli, K.; Crochet, M.; Vanhove, G. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.09.002	journal	January 2009
The Ignition and Oxidation of Tetrahydrofuran: Experiments and Kinetic Modeling Dagaut, P.; Mcguinness, M.; Simmie, J. M. Combustion Science and Technology, Vol. 135, Issue 1-6 https://doi.org/10.1080/00102209808924147	journal	June 1998
Exploring the oxidative decompositions of methyl esters: Methyl butanoate and methyl pentanoate as model compounds for biodiesel Hayes, C. J.; Burgess, D. R. Proceedings of the Combustion Institute, Vol. 32, Issue 1 https://doi.org/10.1016/j.proci.2008.05.075	journal	January 2009
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
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Metabolic pathways of clostridia for producing butanol Gheshlaghi, R.; Scharer, J. M.; Moo-Young, M. Biotechnology Advances, Vol. 27, Issue 6, p. 764-781 https://doi.org/10.1016/j.biotechadv.2009.06.002	journal	November 2009

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