A. Ristori

The oxidation of n-hexadecane : Experimental and detailed kinetic modeling

Abstract For the first time, a detailed study of the gas-phase oxidation of n-hexadecane (C 16 H 34 ), a diesel fuel surrogate, is reported. The experiments were performed in a jet-stirred reactor at 1 atm, over the temperature range 1000 to 1250 K and for equivalence ratios of 0.5, 1, and 1.5. Mole fraction profiles as a function of temperature were obtained for molecular species (reactants, intermediates and final products) via sonic quartz probe sampling and on-line/off-line gas chromatography analyses. These measurements were used to validate a detailed kinetic reaction mechanism consisting of 242 species and 1801 reactions. Overall, the modeling is in very good agreement with the experimental measurements. Analyses of sensitivity and of reaction paths were used to interpret the results.

Benzene Oxidation: Experimental Results in a JDR and Comprehensive Kinetic Modeling in JSR, Shock-Tube and Flame

New experimental results have been obtained for the oxidation of benzene in a jet-stirred reactor at high temperature (950–1350 K) at atmospheric pressure and variable equivalence ratio (0·3≤ 0 ≤1·5). Molecular species concentration profiles of reactants, stable intermediates and final products were obtained by probe sampling followed by on-line and off-line GC analyses. The oxidation of benzene in these conditions was modeled using a detailed kinetic reaction mechanism (120 species and 921 reactions, most of them reversible). The proposed mechanism was also used to simulate the oxidation of benzene at low pressure (0·46 atm) and high pressure in stirred reactor conditions. The burning velocities of benzene-air mixtures were well-predicted by the proposed kinetic scheme that was also used to simulate the MBMS results of Bittner and Howard obtained for a fuel-rich benzene-oxygen-argon premixed flame. The ignition delays of benzene-oxygen-argon mixtures measured by Burcat over the range of equivalence ratios 0·25–2 were modeled. Sensitivity analyses and reaction path analyses, based on species rates of reaction, were used to interpret the results. The routes involved in benzene oxidation have been delineated and are presented in the paper.

The Oxidation of N-Propylcyclohexane: Experimental Results and Kinetic Modeling

Abstract The oxidation of n-propylcyclohexane has been studied in a jet-stirred reactor at atmospheric pressure. New experimental results have been obtained over the high temperature range 950-1250 K, and variable equivalence ratio (0.5< φ<1.5). Concentration profiles of reactants, stable intermediates and final products were obtained by probe sampling followed by on-line and off-line GC analyses. The oxidation of n-propylcyclohexane in these conditions was modeled using a detailed kinetic reaction mechanism (176 species and 1369 reactions, most of them reversible). Sensitivity analyses and reaction path analyses, based on species rates of reaction, were used to interpret the results. The routes involved in n-propylcyclohexane have been delineated: n-propylcyclohexane oxidation proceeds via H-atom abstraction forming seven distinct propyl-cyclohexyl radicals that react by p-scission yielding ethylene, propene, methylene-cyclohexane, cyclohexene, and 1-pentene. Further reactions of these intermediates yields the other products measured in this study.

OXIDATION OF 1-METHYLNAPHTHALENE AT 1–13 ATM: EXPERIMENTAL STUDY IN A JSR AND DETAILED CHEMICAL KINETIC MODELING

Abstract The kinetics of oxidation of 1-methylnaphthalene have been studied in a jet stirred reactor (800 ≤ T/K ≤ 1421, 1 ≤ P/atm ≤ 10, 0.5 ≤ equivalence ratio ≤ 1.5). Molecular species concentration profiles of reactants, stable intermediates and final products were measured by sonic probe sampling followed by on-line GC-MS analyses and off-line GC-TCD-FID and GC-MS analyses. The oxidation of 1-methylnaphthalene was modeled using a detailed chemical kinetic reaction mechanism (146 species and 1041 reactions, most of them reversible). The proposed kinetic scheme was also validated simulating ignition delay times of 1-methylnaphthalene/air mixtures taken from the literature. Sensitivity analyses were performed and reaction path analyses, based on rates of reaction, were used to interpret the results.