Photoionization mass spectrometry and modeling study of premixed flames of three unsaturated C5H8O2 esters

Yang, B.; Westbrook, C. K.; Cool, T. A.; Hansen, N.; Kohse-Höinghaus, K.

doi:10.1016/j.proci.2012.05.034

Photoionization mass spectrometry and modeling study of premixed flames of three unsaturated C₅H₈O₂ esters

Journal Article · Mon Dec 31 23:00:00 EST 2012 · Proceedings of the Combustion Institute

DOI:https://doi.org/10.1016/j.proci.2012.05.034· OSTI ID:1062381

Yang, B. ^[1]; Westbrook, C. K.; Cool, T. A.; Hansen, N.; Kohse-Höinghaus, K.

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

The detailed chemical structures of low-pressure premixed laminar flames fueled by three simple unsaturated C₅H₈O₂ esters, the methyl crotonate (MC), methyl methacrylate (MMA), and ethyl propenoate (EPE), are investigated using tunable synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry. Significant differences in the compositions of key reaction intermediates between these flames under similar flame conditions are observed. The results enable further refinement and validation of a detailed chemical kinetic reaction mechanism, which is largely based on a previous model for saturated esters. Detailed kinetic modeling describes how these differences are related to molecular structures, leading to unique fuel destruction pathways for each of these isomers. Meanwhile, the effect of carbon carbon double bonds on the combustion chemistry of small fatty acid esters is addressed.

Research Organization:: Cornell Univ., Ithaca, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Combustion Energy Frontier Research Center (CEFRC)

Sponsoring Organization:: USDOE

DOE Contract Number:: FG02-01ER15180

OSTI ID:: 1062381

Report Number(s):: DOE-ER15180--19

Journal Information:: Proceedings of the Combustion Institute, Journal Name: Proceedings of the Combustion Institute Journal Issue: 1 Vol. 34; ISSN 1540-7489

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

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BIODIESEL SURROGATE
C5H8O2 isomers
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ETHYL PROPANOATE
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LOW-PRESSURE FLAMES
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Photoionization mass spectrometry
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RICH FLAMES
Unsaturated esters

Photoionization mass spectrometry and modeling study of premixed flames of three unsaturated C5H8O2 esters

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References (44)

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Photoionization mass spectrometry and modeling study of premixed flames of three unsaturated C₅H₈O₂ esters