An experimental and modeling study of the oxidation of 3-pentanol at high pressure

Abstract

High pressure oxidation of 3-pentanol is investigated in a jet-stirred reactor and in a shock tube.Experiments in the reactor were carried out at 10 atm, between 730-1180 K, for equivalence ratios of 0.35, 0.5, 1, 2, 4 and 1000 ppm fuel, at a constant residence time of 0.7s. Reactant, product and intermediate species mole fractions were recorded using Fourier transform infrared spectroscopy (FTIR) and gas chromatography (GC). Ignition delay times were measured for 3-pentanol/O2 mixtures in argon in a shock tube at 20 and 40 bar, in a temperature range of 1000-1470 K and for equivalence ratios of 0.5, 1 and 2. The fuel did not show any low-temperature reactivity under these conditions in neither experimental set-up and produced various aldehydes and ketones as well as the olefin 2-pentene as intermediates. A kinetic sub-mechanism is developed in order to represent the present data and analyze the reaction pathways.

Oxidation of pentan-2-ol – part II: Experimental and modeling study

“…Although beyond the scope of this study, a reason for pentan-3-ol being more reactive than pentan-2-ol could come from the production of ketone. Indeed, Carbonnier et al [15] observed smaller mole fractions of pentan-3-one during the oxidation of pentan-3-ol than pentan-2-one mole fractions in this study, for a same mixture. Furthermore, as detailed in the reaction pathway analysis, pentan-2-one partly yields propene while pentan-3-one produces ethylene.…”

“…770 K at all equivalence ratios, then pentan-2-ol mole fraction goes down below the detection limit at 970 K when  = 0.35 whereas at  = 4, pentan-2-ol was still detected at 1090K. Moreover, a second slope appears and increases at higher temperature while the equivalence ratio increases too: this phenomenon was already reported during the oxidation isopentanol and pentan-3-ol [2,15]. The major oxygenated intermediates include formaldehyde, acetaldehyde, pentan-2-one, the latter ketone being a specific product of the fuel.…”

“…More data would certainly be useful, such as detailed speciation at lower pressure or pyrolysis in order to unravel more about pentan-2-ol kinetics and further refine the kinetic mechanism. pentan-2-ol (this study) pentan-3-ol [15]…”

“…One of the main oxygenated intermediate species observed in pentan-2-ol oxidation is pentan-2-one, which is produced either by -scission or oxidation of the -hydroxyalkyl radical (pent2oh-2). Therefore sub-mechanisms involving reactions of pentan-2-one and methyl vinyl ketone were also considered, partly in analogy with our previous studies on butanone and pentan-3-ol oxidation [15,35]. Both the mechanism and thermochemistry files are provided as supplementary material.…”

“…Li et al [13] measured laminar flame speeds of pentan-1-, -2-, and -3-ol as well as 2-methyl, butan-1-ol [14]. Carbonnier et al [15] studied the oxidation of pentan-3-ol in a JSR and measured ignition delay times. The aim of this study is to provide new kinetic data through a detailed product analysis of pentan-2-ol in a jet-stirred reactor (JSR) and by measuring ignition delay times behind reflected shock waves, for the first time.…”