Abstract
The formation and oxidation of polycyclic aromatic hydrocarbons (PAHs) precursors during the combustion of n-, sec-, iso- and tert-butanol are computationally investigated at an equivalence ratio of 1.5, an initial pressure of 1.0 atm and a temperature range from 800 to 2000 K in a perfectly stirred reactor. The results indicate that branched chain structure led to an increase in the mole fraction of PAHs. Tert-butanol has the greatest ability in forming PAHs, it can be attributed to the advantage in the β-C–H bonds number. The rate of production analysis reveals that for the butanol isomers with the hydroxyl (OH) group attached to a terminal carbon (n- and iso-butanol), the role of OH radical in the oxidation process of PAHs is enhanced. Compared to the other three butanol isomers, a significant increase in the contribution ratios of C5 and C9 pathways to the formation of PAHs for tert-butanol is observed.
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