Progress toward a unified detailed kinetic model for the autoignition of alkanes from C4 to C10 between 600 and 1200 K

Buda, Frédéric; Bounaceur, Roda; Warth, Valérie; Glaude, Pierre‐Alexandre; Fournet, René; Battin‐Leclerc, Frédérique

doi:10.1016/j.combustflame.2005.03.005

Cited by 265 publications

(420 citation statements)

References 27 publications

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“…The experimental results obtained in this study were compared with data computed using a detailed kinetic model generated using software EXGAS [30].…”

Section: Discussionmentioning

confidence: 99%

“…In 1989, Westbrook et al [25] proposed the first detailed kinetic model accounting for the low-and high-temperature oxidation of n-heptane. Since then several low-and high-temperature oxidation models were proposed for this species [26][27][28][29][30][31][32]. All these models were constructed using the commonly accepted low-temperature branchedchain mechanism via the formation of degenerate branching agent (hydroperoxide species) for the oxidation of hydrocarbons (Figure 1) [35].…”

Section: Introductionmentioning

confidence: 99%

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Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

169

240

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The low-temperature oxidation of n-heptane, one of the reference species for the octane rating of gasoline, was investigated using a jet-stirred reactor and two methods of analysis: gas chromatography and synchrotron vacuum ultra-violet photo-ionization mass spectrometry (SVUV-PIMS) with direct sampling through a molecular jet. The second method allowed the identification of products, such as molecules with hydroperoxy functions, which are not stable enough to be detected using gas chromatography. Mole fractions of the reactants and reaction products were measured as a function of temperature (500-1100K), at a residence time of 2s, at a pressure of 800 torr (1.06 bar) and at stoichiometric conditions. The fuel was diluted in an inert gas (fuel inlet mole fraction of 0.005). Attention was paid to the formation of reaction products involved in the low temperature oxidation of n-heptane, such as olefins, cyclic ethers, aldehydes, ketones, species with two carbonyl groups (diones) and ketohydroperoxides. Diones and ketohydroperoxides are important intermediates in the low temperature oxidation of n-alkanes but their formation have rarely been reported. Significant amounts of organic acids (acetic and propanoic acids) were also observed at low temperature. The comparison of experimental data and profiles computed using an automatically generated detailed kinetic model is overall satisfactory. A route for the formation of acetic and propanoic acids was proposed. Quantum calculations were performed to refine the consumption routes of ketohydroperoxides towards diones.

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“…The experimental results obtained in this study were compared with data computed using a detailed kinetic model generated using software EXGAS [30].…”

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

169

240

View full text Add to dashboard Cite

show abstract

“…Many chemical kinetic studies in recent years have examined oxidation of nalkane and branched alkane hydrocarbons [1][2][3][4] over the low and intermediate temperature ranges that influence ignition phenomena in many practical combustion systems [5] including spark-ignition, diesel, and homogeneous charge, compression ignition (HCCI) engines. The importance of low temperature oxidation and heat release, and the role of a region of negative temperature coefficient (NTC) are now firmly established.…”

Section: Introductionmentioning

confidence: 99%

Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine

Pitz¹,

Naik²,

Mhaoldúin³

et al. 2007

Proceedings of the Combustion Institute

171

229

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A new chemical kinetic reaction mechanism has been developed for the oxidation of methylcyclohexane (MCH), combining a new low-temperature mechanism with a recently developed high temperature mechanism. Predictions from this kinetic model are compared with experimentally measured ignition delay times from a rapid compression machine. Computed results were found to be particularly sensitive to isomerization rates of methylcyclohexylperoxy radicals. Three different methods were used to estimate rate constants for these isomerization reactions. Rate constants based on comparable alkylperoxy radical isomerizations corrected for the differences in the structure of MCH and the respective alkane, predicted ignition delay times in very poor agreement with the experimental results. The most significant drawback was the complete absence of a region of negative temperature coefficient (NTC) in the model results using this method, although a prominent NTC region was observed experimentally. Alternative estimates of the isomerization reaction rate constants, based on the results from previous experimental studies of low temperature cyclohexane oxidation, provided much better agreement with the present experiments, including the pronounced NTC behavior. The most important feature of the resulting methylcyclohexylperoxy radical isomerization reaction analysis was found to be the relative rates of isomerizations that proceed through 5-, 6-, 7-and 8--3-membered transition state ring structures and their different impacts on the chainbranching behavior of the overall mechanism. Theoretical implications of these results are discussed, with particular attention on how intramolecular H atom transfer reactions are influenced by the differences between linear alkane and cycloalkane structures.

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“…It relies on tabulated auto-ignition quantities issued from detailed chemistry calculations performed with the Senkin code (part of the Chemkin package). Databases have been built for a wide range of thermodynamic conditions representative of cool flame ignition as well as main ignition, using a detailed mechanism (416 species, 1992 reactions) for different n-heptane/iso-octane mixtures issued from the DCPR laboratory (Département de Chimie Physique des Réactions [11]). The 3D model variables are calculated once and for all for a large range of initial thermodynamic conditions and are stored in lookup tables.…”

Section: The Tki Modelmentioning

confidence: 99%

Cold Start on Low Compression Ratio Diesel Engine: Experimental and 3D RANS Computation Investigations

Laget

Pacaud

Perrin

2009

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Démarrage à froid d'un moteur Diesel à bas taux de compression : investigations expérimentales et numériques RANS tridimensionnelles -Les futures normes d'émission concernant les moteursDiesel imposent une réduction importante des émissions polluantes à la source, avant les dispositifs de post-traitement. La réduction de "production" de NOx en maintenant de très bas niveaux d'émission de suie, de HC et de CO doit être effectuée sans dégrader le confort de conduite et en contrôlant la consommation de carburant et le bruit de combustion. La réduction du taux de compression (CR) est l'une des voies les plus prometteuses pour atteindre cet objectif. La contrepartie liée à la réduction de taux de compression des moteurs Diesel est qu'elle induit une dégradation des capacités au démarrage. En conséquence, une importante limitation à la réduction du taux de compression des moteurs Diesel réside dans l'exigence de démarrer par de basses températures. En effet, la réduction de la température ambiante pénalise la vaporisation du carburant et les capacités à l'auto-inflammation, d'autant plus à très basses températures (-20°C et inférieures). Ce papier présente le travail réalisé sur un moteur Diesel HSDI 4 cylindres doté d'un système d'injection "Common rail". Trois types d'investigation ont été utilisés. Des expériences ont été réalisées jusqu'à de très basses températures (-25°C) ; des visualisations dans la chambre de combustion (vidéoscope) ont été faites et des calculs de dynamique des fluides ont été effectués pour des conditions de démarrage à froid. La chambre de combustion a été adaptée afin d'abaisser le taux de compression (CR 13,7:1) en modifiant la forme du bol dans le piston. Dans un premier temps, les résultats expérimentaux obtenus avec le moteur à bas taux de compression sont comparés à ceux obtenus avec les moteurs originaux ayant un taux de compression conventionnel. Par la suite, les paramètres d'injection ont été totalement changés (masse de carburant, avance à l'injection, pression d'injection, etc.). Ceci permet de réduire de façon significative le délai de démarrage avec le moteur à bas taux de compression. Ainsi, les délais de référence obtenus avec le moteur ayant un taux de compression conventionnel peuvent être atteints. De plus, les effets liés aux différents paramètres géométriques de la chambre de combustion tels que la position des sprays par rapport à la bougie de préchauffage ont été étudiés et ont montré un large potentiel en ce qui concerne l'amélioration du comportement du moteur en conditions froides. Notamment, une réduction accrue des délais de démarrage peut être envisagée. Afin de compléter les essais moteurs, des calculs de mécanique des fluides (CFD) ont été réalisés pour des conditions de démarrage à froid (-20°C). Les résultats obtenus sont en bon accord avec les visualisations optiques et les mesures de pression cylindre. Des corrélations entre expériences et calcul

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Progress toward a unified detailed kinetic model for the autoignition of alkanes from C4 to C10 between 600 and 1200 K

Cited by 265 publications

References 27 publications

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Experimental and modeling investigation of the low-temperature oxidation of n-heptane

Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine

Cold Start on Low Compression Ratio Diesel Engine: Experimental and 3D RANS Computation Investigations

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