Experimental and kinetic modeling investigations on low-temperature oxidation of 2-ethylfuran in a jet-stirred reactor.

Biomass fuel, as a kind of alternative fuel, offers the possibility of a higher sustainability of the energy system. Furanic fuels that are proposed as next-generation biomass-derived fuels have become one of the targets of recent researches. Here the studies on the low-temperature oxidation of 2-ethylfuran (EF2) in a jet-stirred reactor were performed at atmospheric pressure, at temperature range of 600–900 K and at three equivalence ratios of 0.5, 1.0 and 2.0, respectively. Over 20 oxidation products were detected and measured by using synchrotron vacuum ultraviolet photoionization mass spectrometry, including hydrocarbons, such as methane, ethylene, acetylene, et al., and oxygenated species, such as formaldehyde, ketene, acetaldehyde, 2-methylfuran and 2-vinylfuran, especially the isomers (furan/vinyl ketene) et al. A detailed low-temperature oxidation kinetic model with 723 species and 3300 reactions based on the reported models and theoretical calculations was developed to demonstrate the experimental results in this work. Rate of production analysis shows that, in the low-temperature oxidation of EF2, the consumption of EF2 is dominated by hydrogen atom-abstraction to produce 1-(2-furyl)ethyl radical and by hydroxyl radical-addition onto C(2) of EF2 to produce 2,3-dihydro-2-hyroxyl-2-ethyl-3-furanyl radical at 50% EF2 consumption. The subsequent dominant consumption pathway of 1-(2-furyl)ethyl radical reacting with hydroperoxyl radical will generate 1-(2-furyl)ethyloxyl radical or 2,5-dihydro-5-ethyliden-2-furanyloxyl radical, while 2,3-dihydro-2-hyroxyl-2-ethyl-3-furanyl radical will subsequently go through β -scission to produce carbon monoxide + acetylene + formyl radical eventually. Sensitivity analysis indicates that reactions related to these four radicals, i.e., hydroxyl, 1-(2-furyl)ethyl, 2,5-dihydro-5-ethyliden-2-furanyloxyl and 2,3-dihydro-2-hyroxyl-2-ethyl-3-furanyl, are critical in the consumption of EF2. Hydroxyl radical is mainly produced by the decomposition of hydroperoxide at the equivalence ratio of 0.5 and 1.0, while at the equivalence ratio of 2.0, reactions between 1-(2-furyl)ethyl radical and hydroperoxyl radical, as well as that between methyl radical and hydroperoxyl radical, become more important. [ABSTRACT FROM AUTHOR]