Ignition and oxidation of 1‐hexene/toluene mixtures in a shock tube and a jet‐stirred reactor: Experimental and kinetic modeling study

Abstract

Abstract The oxidation of several binary mixtures 1‐hexene/toluene has been investigated both in a shock tube and in a jet‐stirred reactor (JSR). The self‐ignition behavior of binary mixtures was compared to that of neat hydrocarbons studied under the same conditions. Furthermore, molecular species concentration profiles were measured by probe‐sampling and GC/MS, FID, TCD analyses for the oxidation of the mixtures in a JSR. Experiments were carried out over the temperature range 750–1860 K. Mixtures were examined under two pressures 0.2 and 1 MPa, with 0.1% initial concentration of fuel. The equivalence ratio was varied from 0.5 to 1.5. The experiments were modeled using a detailed chemical kinetic reaction mechanism. The modeling study showed that interactions between hydrocarbons submechanisms were not limited to small reactive radicals. Other types of interactions involving hydrocarbon fragments derived from the oxidation of the fuel components must be considered. These interactions mainly consist of hydrogen abstraction reactions. For example, benzyl radical that is the major radical produced from the oxidation of toluene at high temperature can abstract hydrogen from 1‐hexene and their products such as hexenyl radicals. Similarly, propyl, allyl, and hexenyl radicals that are the major radicals produced during 1‐hexene oxidation at high temperature can abstract hydrogen from toluene. Improved modeling was achieved when such interaction reactions were included in the model. Good agreement between experimental and calculated data was obtained using the proposed detailed chemical kinetic scheme. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 518–538, 2007