The high-temperature oxidation of aromatic hydrocarbons

An experimental and modeling study of shock tube and rapid compression machine ignition of n-butylbenzene/air mixtures

“…The ignition delay time was defined as the interval between the rise in pressure due to the arrival of the incident shock wave at the endwall and the maximum rate of rise of the pressure signal. The pressure rise before ignition is approximately 10 3 %/ms in the present shock tube.…”

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

“…Using their experimental results obtained in the Princeton flow tube, the team of Brezinsky has made a pioneering work for the understanding of the mechanism of the oxidation of aromatic hydrocarbons. A review paper has been published in 1986 [237] and has described most of the reaction channels that are still used in the models developed today. These reactions are proposed as a high-temperature mechanism for a temperature range of 875-1500 K, but apart from some alkyl benzenes, there are very few studies concerning aromatic compounds at lower temperatures.…”

Polyaromatic hydrocarbon oxyradical stability

“…NICS offers a straightforward measure of aromaticity based on magnetic shielding in the center of a ring. It is calculated at the geometric center of the ring and 0.5Å and 1.0Å above the plane of the ring, yielding NICS(0.5) and NICS (1). Negative values of NICS are indicative of aromaticity while positive values suggest anti-aromaticity.…”

“…Additionally, one of the primary pathways by which soot production is alleviated is oxidation. Past theoretical studies of soot oxidation have focused on the model cases of oxidation reactions of one-ring aromatics [1][2][3][4] and oxygen chemisorption at selective sites of two-and three-ring aromatics [5][6][7][8].A crucial first step towards the understanding of these pathways is knowledge of the stability of oxyradical intermediates.…”