Experimental and kinetic modeling study of ethyl butanoate oxidation in a laminar tubular plug flow reactor

This investigation examines the experimental and the kinetic modeling of the oxidation of ethyl butanoate (EB) selected as model molecule for fatty acid ethyl esters (FAEE). New experimental information of EB oxidation was generated from a laminar tubular plug flow reactor (PFR) operating at atmospheric pressure, under dilute conditions, over the temperature range 500–1200 K, with various equivalence ratios ranging from 0.5 to 1.6, and at residence times varying between 0.65 and 1.40 s under STP conditions. Concentration profiles of the reactants, stable intermediates, and final products, identified by GC/MS, were measured by infrared ray absorption and GC/TCD–FID analyses. Experiments of EB oxidation carried out in the tubular PFR were simulated using a detailed chemical kinetic oxidation mechanism (117 species and 1035 reactions) proposed in a previous work [Hakka et al. Int J Chem Kin 2010;42:226] and automatically generated from an improved version of EXGAS software. Globally, good agreement was observed between experimental and simulated results, confirming the validity of the proposed model for EB oxidation. Reaction flux and sensitivity analyses allowed to determine the main reaction pathways involved in the investigated conditions of EB oxidation.