Experimental and modeling study of the low-temperature oxidation of large alkanes

This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC) zone. The experimental study has been performed in a jet-stirred reactor at atmospheric pressure for n-decane and a n-decane/n-hexadecane blend. Detailed kinetic mechanisms have been developed using computer-aided generation (EXGAS) with improved rules for writing reactions of primary products. These mechanisms have allowed a correct simulation of the experimental results obtained. Data from the literature for the oxidation of n-decane, in a jet-stirred reactor at 10 bar and in shock tubes, and of n-dodecane in a pressurized flow reactor have also been correctly modeled. A considerable improvement of the prediction of the formation of products is obtained compared to our previous models. Flow rates and sensitivity analyses have been performed in order to better understand the influence of reactions of primary products. A modeling comparison between linear alkanes for C8 to C16 in terms of ignition delay times and the formation of light products is also discussed

WICRI : construire des réseaux de la recherche et de l'innovation dans l'UPM

National audienceUn démonstrateur de réseau de wikis, nommé WICRI, et dédié au monde de la recherche et l'innovation a été réalisé dans le cadre de la mission TICRI (Technologies de l'Information et de la Communication pour la Recherche et de l'Innovation) de la DRRT Lorraine. Il a pour but de sensibiliser les acteurs de la recherche et de l'innovation de l'intérêt des réseaux de wikis sémantiques. Les résultats de cette expérience peuvent s'appliquer à l'Espace Numérique Ouvert Pour la Méditerranée

Auto-ignition control using an additive with adaptable chemical structure. Part I: Development of a kinetic model for 1,3-cyclohexadiene and 1,3,5-hexatriene combustion

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The oxidation of large alkylbenzenes: An experimental and modeling study

International audienceThis paper describes the first development of detailed kinetic models for the alkylbenzenes actually present in diesel fuels. Thanks to a new version of the software EXGAS dedicated to alkylbenzenes, the first detailed models for the oxidation of alkylbenzenes with an alkyl chain containing more than 2 atoms of carbon have been automatically generated. These models are based on an aromatic reaction base consisting of a recent ethylbenzene detailed kinetic model. They involve a new type of generic primary reaction for EXGAS mechanisms, ipso-addition, and new generic rules for the estimation of kinetic parameters involved in primary and secondary mechanisms. The existing experimental data on the oxidation of n-propylbenzene and n-butylbenzene, as well as new results on the oxidation of n-hexylbenzene obtained in a jet-stirred reactor from 500 to 1100 K under 1 atm, have been successfully modeled. Simulations well reproduce the more important low-temperature reactivity which is observed for n-hexylbenzene compared to n-butylbenzene. This new tool has also been used to numerically investigate the behavior of alkylbenzenes from n-propylbenzene up to n-decylbenzene. Simulations using this model show an important enhancement of low-temperature reactivity when the alkyl chain in the compounds increases. Flow rate analyses show that this significant increase is due to a decreasing influence of resonance stabilized benzylic radicals obtained from the reactant by H-abstractions on the carbon atom neighboring the ring

Teaching the Concept of Gibbs Energy Minimization through Its Application to Phase-Equilibrium Calculation

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