Abstract
Three isomers of methycyclohexene were oxidized in a jet-stirred reactor at 10 bar, in fuel-lean conditions (equivalence ratio of 0.5), from 500 to 1150 K. Samples of the reacting mixtures (fuel-oxygen–nitrogen) taken using a sonic fused-silica probe were collected and (i) analyzed by gas chromatography and (ii) for the conditions 620 and 680 K, dissolved in acetonitrile and analyzed by ultra-high performance liquid chromatography and Orbitrap mass spectrometry after direct flow injection or liquid chromatography separation. OH/OD exchange was used by adding D2O to samples to assess the presence of OH or OOH in products. The reaction with 2,4-dinitrophenylhydrazine allowed the characterizing carbonyl functional groups in the products. A large dataset of oxidation products was observed. Besides highly oxygenated compounds, we observed the production of polyunsaturated and aromatic products in the cool flame oxidation regime. To rationalize the present results, we used chemometric tools, i.e., Van Krevelen plots, calculated oxidation state of carbon, aromaticity index, and aromaticity equivalent index for oxidation products.
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