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• W4379801067 startingPage "22077" @default.
• W4379801067 abstract "Although cyclopentanone (CPO) is a promising bio-derived fuel, thermodynamic data of its low-temperature oxidation under high-pressure conditions are lacking. In this work, the low-temperature oxidation mechanism of CPO is investigated in a flow reactor in the temperature range of 500-800 K and at a total pressure of 3 atm by a molecular beam sampling vacuum ultraviolet photoionization time-of-flight mass spectrometer. The electronic structure and pressure-dependent kinetic calculations are carried out at the UCCSD(T)-F12a/aug-cc-pVDZ//B3LYP/6-31+G(d,p) level to explore the combustion mechanism of CPO. Experimental and theoretical observations showed that the dominant product channel in the reaction of CPO radicals with O2 is HO2 elimination, yielding 2-cyclopentenone. The hydroperoxyalkyl radical (•QOOH) generated by 1,5-H-shifting is easily reacted with second O2 and forms ketohydroperoxide (KHP) intermediates. Unfortunately, the third O2 addition products are not detected. In addition, the decomposition pathways of KHP during the low-temperature oxidation of CPO are further assessed, and the unimolecular dissociation pathways of CPO radicals are confirmed. The results of this study can be used for future research on the kinetic combustion mechanisms of CPO under high pressure." @default.
• W4379801067 created "2023-06-09" @default.
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• W4379801067 date "2023-06-07" @default.
• W4379801067 modified "2023-10-14" @default.
• W4379801067 title "Low-Temperature Oxidation Reaction Processes of Cyclopentanone Unraveled by In Situ Mass Spectrometry and Theoretical Study" @default.
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• W4379801067 doi "https://doi.org/10.1021/acsomega.3c02162" @default.
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• W4379801067 hasPublicationYear "2023" @default.
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