The oxidation of n-butylbenzene: Experimental study in a JSR at 10 atm and detailed chemical kinetic modeling

Abstract

The oxidation of n-butylbenzene was studied in a jet-stirred reactor (JSR) at 10atm in dilute conditions providing new experimental results over the low- and high-temperature range 550–1180K, and variable equivalence ratio (0.25⩽φ⩽1.5). They consisted of concentration profiles of the reactants, stable intermediates and final products, measured as a function of temperature, at a constant residence time of 1s, by sonic probe sampling followed by on-line GC–MS and off-line GC–TCD–FID and GC–MS analyses. The oxidation of n-butylbenzene in these conditions was modeled using a detailed chemical kinetic reaction mechanism (404 species and 2210 reactions, most of them reversible) deriving from a previous scheme proposed for the ignition, oxidation, and combustion of simple aromatics (benzene, toluene, styrene, n-propyl-benzene). Sensitivity analyses and reaction path analyses, based on rates of reaction, were used to interpret the results. The proposed kinetic scheme could also be used to represent literature data (plug-flow reactor oxidation of n-butylbenzene, ignition delays in a rapid compression machine (RCM), a low-pressure methane–oxygen–argon flame doped with n-butylbenzene), to confirm its validity.