Identification of Tetrahydrofuran Reaction Pathways in Premixed Flames

Journal Article · Wed Dec 14 04:00:00 EST 2011 · Zeitschrift fuer Physikalische Chemie

DOI:https://doi.org/10.1524/zpch.2011.0163· OSTI ID:1060496

Kasper, Tina ^[1]; Lucassen, Arnas ^[2]; Jasper, Ahren W. ^[3]; Li, Wenjun ^[4]; Westmoreland, Philip R. ^[4]; Kohse-Höinghaus, Katharina ^[2]; Yang, Bin ^[5]; Wang, Juan ^[5]; Cool, Terrill A. ^[5]; Hansen, Nils ^[3]

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1. Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551
2. Bielefeld University, Department of Chemistry, Bielefeld, Deutschland
3. Sandia National Laboratories, Combustion Research Facility, Livermore, CA 94551, U.S.A.
4. North Carolina State University, Department of Chemical and Biomolecular Engineerin, Raleigh, NC 27695, U.S.A.
5. Cornell University, School of Applied Engineering Physics, Ithaca, NY 14853, U.S.A.

remixed low-pressure tetrahydrofuran/oxygen/argon flames are investigated by photoionization molecular-beam mass spectrometry using vacuum-ultraviolet synchrotron radiation. For two equivalence ratios (φ = 1.00 and 1.75), mole fractions are measured as a function of distance from the burner for almost 60 intermediates with molar masses ranging from 2 (H₂) to 88 (C₄H₆O₂), providing a broad database for flame modeling studies. The isomeric composition is resolved by comparisons between experimental photoionization efficiency data and theoretical simulations, based on calculated ionization energies and Franck-Condon factors. Special emphasis is put on the resolution of the first reaction steps in the fuel destruction. The photoionization experiments are complemented by electron-ionization molecular-beam mass-spectrometry measurements that provide data with high mass resolution. For three additional flames with intermediate equivalence ratios (φ = 1.20, 1.40 and 1.60), mole fractions of major species and photoionization efficiency spectra of intermediate species are reported, extending the database for the development of chemical kinetic models.

• 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: 1060496
• Report Number(s): DOE-ER15180-6
• 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

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
COMBUSTION CHEMISTRY
CYCLIC ETHERS
DIMETHYL ETHER FLAMES
FUEL-RICH FLAMES
GAS-PHASE OXIDATION
HIGH-TEMPERATURES
HOTOIONIZATION MASS-SPECTROMETRY
LOW-PRESSURE FLAMES
REFLECTED SHOCKS
THERMAL-REACTIONS