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 · Tue Dec 13 23:00:00 EST 2011 · Zeitschrift fuer Physikalische Chemie

DOI:https://doi.org/10.1524/zpch.2011.0167· OSTI ID:1060406

Yang, Bin ^[1]; Westbrook, Charles K. ^[2]; Cool, Terrill A.; Hansen, Nils ^[3]; Kohse-Höinghaus, Katharina ^[4]

Cornell University, School of Applied Engineering Physics, Ithaca, NY 14853, U.S.A.; Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551
Lawrence Livermore National Laboratory, Livermore, CA 94550, U.S.A.
Sandia National Laboratories, Combustion Research Facility, Livermore, CA 94551, U.S.A.
Bielefeld University, Department of Chemistry, Bielefeld, Deutschland

Environmentally friendly biodiesel is a mixture of saturated and unsaturated methyl (or ethyl) esters of long-chain fatty acids. To experimentally examine the effect of C=C double bonds on the combustion chemistry of fatty acid esters, low-pressure premixed laminar flames of four small esters have been studied using flame-sampling molecular-beam mass spectrometry. Mole fraction profiles of reactants, products, and well-identified stable and reactive combustion intermediates in flames of the saturated species methyl propanoate (CH3CH3COOCH3) and its isomer ethyl acetate (CH3COOCH2CH3) have been compared with results from flames of the unsaturated fuels methyl propenoate (CH2CHCOOCH3) and vinyl acetate (CH3COOCHCH2) flames. A total of eight flames have been studied, with two fuel-rich flame conditions investigated (fuel-equivalence ratios phi = 1.2 and 1.56) for each fuel. In addition, the underlying oxidation chemistry at these premixed flame conditions has been investigated using a detailed chemical kinetic reaction mechanism, which is largely based on a previously proposed model for saturated esters [B. Yang et al., Phys. Chem. Chem. Phys. 13 (2011) 7205]. The combined results provide a detailed understanding of the similarities and differences between the combustion of saturated vs. unsaturated esters. Meanwhile, the isomeric and stoichiometric effects on their combustion chemistry are also addressed. In this paper, experimental and modeling details are discussed with a special focus on the different reaction pathways.

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

Sponsoring Organization:: USDOE IG Office of Audit Services (IG-30); Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

DOE Contract Number:: FG02-01ER15180

OSTI ID:: 1060406

Report Number(s):: DOE-ER15180-5

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

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