Experimental and modeling study of the oxidation of toluene

Abstract

This paper describes an experimental and modeling study of the oxidation of toluene. The low-temperature oxidation was studied in a continuous flow stirred tank reactor with carbon-containing products analyzed by gas chromatography under the following experimental conditions: temperature from 873 to 923 K, 1 bar, fuel equivalence ratios from 0.45 to 0.91, concentrations of toluene from 1.4 to 1.7%, and residence times ranging from 2 to 13 s corresponding to toluene conversion from 5 to 85%. The ignition delays of toluene-oxygen-argon mixtures with fuel equivalence ratios from 0.5 to 3 were measured behind reflected shock waves for temperatures from 1305 to 1795 K and at a pressure of 8.7 ± 0.7 bar. A detailed kinetic mechanism has been proposed to reproduce our experimental results, as well as some literature data obtained in other shock tubes and in a plug flow reactor. The main reaction paths have been determined by sensitivity and flux analyses. C

A kinetic modeling study on the oxidation of primary reference fuel–toluene mixtures including cross reactions between aromatics and aliphatics

“…They found that the abstraction channels from phenyl-H are not negligible at higher temperatures. For example, the ratio of abstraction from methyl-H to that of phenyl-H is estimated to be 2.2:1 at 1500 K. In the chemical kinetic model of toluene oxidation proposed by Bounaceur et al [21], the phenyl-H abstraction reactions by OH, H, HO 2 , and CH 3 radicals to form methyl-phenyl radical The rate constants of the reactions of benzyl radical with molecular oxygen were also estimated. Recently, Murakami et al [23] [24].…”

“…These reactions of H atom abstraction have been considered in several modeling studies [4][5][6]. The rate constants were taken and estimated from literatures [14,21,27].…”

Influence of EGR compounds on the oxidation of an HCCI-diesel surrogate

“…This model is based on a mechanism generated by EXGAS-ALKANES (EA) according to the rules described by Buda et al [13] and on the toluene mechanism of Bounaceur et al [14]. It also includes reactions for the co-oxidation of n-heptane and toluene.…”

“…Figure 3c compares the impact of various amounts of CO on the oxidation of n-heptane. The addition of CO slightly inhibits the n-heptane oxidation at low temperatures due to the consumption of •OH radicals via reaction (14), whereas at higher temperatures, the CO addition accelerates the consumption of n-heptane and the NTC-amplitude decreases via the •OH producing reaction (15):…”

Rich methane premixed laminar flames doped by light unsaturated hydrocarbons

“…The mechanism proposed here to model the oxidation of cyclopentene includes the previous mechanisms that were built to model the oxidation of C 3 -C 4 unsaturated hydrocarbons [9,10,15,16], benzene [17] and toluene [18]. Thermochemical data were estimated by the software THERGAS developed in our laboratory [19], which is based on the additivity methods proposed by Benson [20].…”