Experimental characterization of tetrahydrofuran low-temperature oxidation products including ketohydroperoxides and highly oxygenated molecules (HOMs) - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Energy & Fuels Année : 2021

Experimental characterization of tetrahydrofuran low-temperature oxidation products including ketohydroperoxides and highly oxygenated molecules (HOMs)

Résumé

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.
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hal-03221818 , version 1 (10-05-2021)

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Nesrine Belhadj, Roland Benoit, Philippe Dagaut, Maxence Lailliau. Experimental characterization of tetrahydrofuran low-temperature oxidation products including ketohydroperoxides and highly oxygenated molecules (HOMs). Energy & Fuels, 2021, 35 (9), pp.7242-7252. ⟨10.1021/acs.energyfuels.0c03291⟩. ⟨hal-03221818⟩
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