1. Experimental characterization of tetrahydrofuran low-temperature oxidation products including ketohydroperoxides and highly oxygenated molecules (HOMs)
- Author
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Philippe Dagaut, Nesrine Belhadj, Roland Benoit, Maxence Lailliau, Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences de l'Ingénierie et des Systèmes (INSIS), and ANR-11-LABX-0006,CAPRYSSES,Cinétique chimique et Aérothermodynamique pour des Propulsions et des Systèmes Energétiques Propres(2011)
- Subjects
Reaction mechanism ,oxidation ,General Chemical Engineering ,Radical ,Kinetic scheme ,Analytical chemistry ,Energy Engineering and Power Technology ,chemistry.chemical_element ,02 engineering and technology ,Mole fraction ,Mass spectrometry ,7. Clean energy ,Oxygen ,tetrahydrofuran ,chemistry.chemical_compound ,020401 chemical engineering ,Molecule ,cool flame ,0204 chemical engineering ,Tetrahydrofuran ,Chemistry ,HOMs ,[SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment ,ketohydroperoxides ,021001 nanoscience & nanotechnology ,Orbitrap ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Fuel Technology ,13. Climate action ,jet-stirred reactor ,0210 nano-technology - Abstract
International audience; The oxidation of tetrahydrofuran (THF) was carried out in a continuously jet-stirred tank reactor (JSR) at a total pressure of 10 atm, in fuel-lean conditions (equivalence ratio = 0.5), an initial fuel mole fraction of 5000 ppm, at a mean residence time of 2 s, and for temperatures ranging from 550 to 620 K. High-resolution mass spectrometry analyses was used to characterize low-temperature oxidation products of THF. MS analyses were performed using atmospheric pressure chemical ionizations in positive and negative modes. Both flow injection analyses and ultra-high-pressure liquid chromatography-MS/MS allowed characterizing a large set of chemicals including hydroperoxides and diols (C 4 H 8 O 3), ketohydroperoxides (C 4 H 6 O 4), and more oxygenated molecules (up to C 4 H 8 O 7) resulting from up to three oxygen molecules addition of on α and β THF radicals. The existence of-OH or-OOH groups in the products was confirmed by hydrogen-deuterium exchange using D 2 O. We detected 24 products with molecular weight of 40-168, not reported in previous studies. Simulations using the latest THF oxidation chemical kinetic reaction mechanism available from the literature were compared to the present measurements of ketohydroperoxides and other products of THF cool flame. The kinetic scheme represented well the present qualitative data.
- Published
- 2021