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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2015: 1.183

SCImago Journal Rank (SJR) 2015: 0.491
Source Normalized Impact per Paper (SNIP) 2015: 0.520
Impact per Publication (IPP) 2015: 1.133

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2196-7156
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The Effect of Carbon–Carbon Double Bonds on the Combustion Chemistry of Small Fatty Acid Esters

Bin Yang
  • 1 Cornell University, School of Applied Engineering Physics, Ithaca, NY 14853, U.S.A.
/ Charles K. Westbrook
  • 2 Lawrence Livermore National Laboratory, Livermore, CA 94550, U.S.A.
/ Terrill A. Cool / Nils Hansen
  • 3 Sandia National Laboratories, Combustion Research Facility, Livermore, CA 94551, U.S.A.
/ Katharina Kohse-Höinghaus
  • 4 Bielefeld University, Department of Chemistry, Bielefeld, Deutschland
Published Online: 2011-12-14 | DOI: https://doi.org/10.1524/zpch.2011.0167

Abstract

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 (CH3CH2COOCH3) 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 φ=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.

Keywords: Unsaturated Esters; C4H6O2; Combustion; Molecular Beam Mass Spectrometry; Modeling

* Correspondence address: Cornell University, School of Applied Engineering Physics, Ithaca, NY 14853, U.S.A.,


Published Online: 2011-12-14

Published in Print: 2011-12-01


Citation Information: Zeitschrift für Physikalische Chemie. Volume 225, Issue 11-12, Pages 1293–1314, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2011.0167, December 2011

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[1]
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Phys. Chem. Chem. Phys., 2016, Volume 18, Number 6, Page 4594
[2]
Dhrubajyoti D. Das, Charles S. McEnally, and Lisa D. Pfefferle
Combustion and Flame, 2015, Volume 162, Number 4, Page 1489
[3]
Scott W. Wagnon, Darshan M. A. Karwat, Margaret S. Wooldridge, and Charles K. Westbrook
Energy & Fuels, 2014, Volume 28, Number 11, Page 7227
[4]
A. Farooq, D.F. Davidson, R.K. Hanson, and C.K. Westbrook
Fuel, 2014, Volume 134, Page 26
[5]
Wei Ren, R. Mitchell Spearrin, David F. Davidson, and Ronald K. Hanson
The Journal of Physical Chemistry A, 2014, Volume 118, Number 10, Page 1785
[6]
Kuiwen Zhang, Casimir Togbé, Guillaume Dayma, and Philippe Dagaut
Combustion and Flame, 2014, Volume 161, Number 3, Page 818
[7]
Casimir Togbé, Luc-Sy Tran, Dong Liu, Daniel Felsmann, Patrick Oßwald, Pierre-Alexandre Glaude, Baptiste Sirjean, René Fournet, Frédérique Battin-Leclerc, and Katharina Kohse-Höinghaus
Combustion and Flame, 2014, Volume 161, Number 3, Page 780
[8]
B. Yang, C.K. Westbrook, T.A. Cool, N. Hansen, and K. Kohse-Höinghaus
Proceedings of the Combustion Institute, 2013, Volume 34, Number 1, Page 443

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