Experimental Characterization of Tetrahydrofuran Low-Temperature Oxidation Products Including Ketohydroperoxides and Highly Oxygenated Molecules

Abstract

HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

Low-Temperature Oxidation of Di-n-Butyl Ether in a Motored Homogeneous Charge Compression Ignition (HCCI) Engine: Comparison of Characteristic Products with RCM and JSR Speciation by Orbitrap

“…To this end, 50 μL of saturated DNPH solution in acetonitrile was added to the samples. As in previous works, 19,22,25,26 atmospheric pressure chemical ionization (APCI in positive mode, [M + H] + , and negative mode, [M−H] − ) coupled to an Orbitrap Q-Exactive highresolution mass spectrometer (resolution of 140000; mass accuracy <1 ppm at m/z 200) from Thermo Fisher Scientific was used to detect oxidation products in the samples. In order to identify lowtemperature products, MS/MS analyses were performed at a collision cell energy of 10 eV.…”

Chemical kinetics of cyclic ethers in combustion

“…They were formed through HOȮ elimination from the two possible THF-yl peroxy radicals. In their study of THF oxidation in a JSR combined with high-resolution MS analytics, Belhadj et al [590] recorded signals at the m/z corresponding to 2,3-DHF and 2,5-DHF, but also to 2-hydroperoxyTHF, to 2-hydroperoxy-3,4-DHF and to the KHP isomers deriving from THF.…”

Special Issue in Memory of Professor Mário Costa

“…Additionally, it is observed that the mixtures with a higher content of JF present brighter flames and higher burning rates. Dagaut et al carry out the oxidation of tetrahydrofuran (THF) in a continuously jet-stirred tank reactor at a total pressure of 10 atm, in fuel-lean conditions (equivalence ratio = 0.5), at 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. Results include 24 products with a molecular weight of 40–168 not reported in previous studies. Simulations using the latest THF oxidation chemical kinetic reaction mechanism available from the literature are compared to the present measurements of ketohydroperoxides and other products of THF cool flames.…”

“…Additionally, it is observed that the mixtures with a higher content of JF present brighter flames and higher burning rates. Dagaut et al 20 carry out the oxidation of tetrahydrofuran (THF) in a continuously jetstirred tank reactor at a total pressure of 10 atm, in fuel-lean conditions (equivalence ratio = 0.5), at 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.…”