Philippe Dagaut

Centre National de la Recherche Scientifique

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Guillaume Dayma

Institut de Combustion Aérothermique Réactivité et Environnement

130

Michel Cathonnet

Laboratoire des Systèmes Perceptifs

Maxence Lailliau

Institut de Combustion Aérothermique Réactivité et Environnement

Casimir Togbé

Institut de Combustion Aérothermique Réactivité et Environnement

Zeynep Serinyel

Institut de Combustion Aérothermique Réactivité et Environnement

Roland Benoit

Centre National de la Recherche Scientifique

Fabrice Foucher

Université d'Orléans

Nesrine Belhadj

Centre National de la Recherche Scientifique

S. Mani Sarathy

King Abdullah University of Science and Technology

Michael J. Kurylo

Universities Space Research Association

Cooperative Institutions

Centre National de la Recherche Scientifique

166

Université d'Orléans

Institut de Combustion Aérothermique Réactivité et Environnement

Robert Bosch (Germany)

Orange (Poland)

Laboratoire de Chimie Moléculaire et Thioorganique

Bioanalytica (Switzerland)

Laboratoire des Systèmes Perceptifs

CNRS Ingénierie

King Abdullah University of Science and Technology

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Energy transfer from vibrationally excited SF6 to benzene, hexafluorobenzene, fluorobenzene and toluene

Journal of Photochemistry and Photobiology A Chemistry (1988)

Philippe Dagaut Timothy J. Wallington W. Braun

Fluorobenzene

Hexafluorobenzene

Vibrational energy relaxation

Internal energy

10.1016/1010-6030(88)80125-4

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Citations (1)

Experiments and Kinetic Modeling Study of NO-Reburning by Gases from Biomass Pyrolysis in a JSR

Energy & Fuels (2003)

Philippe Dagaut Franck Lecomte

A study of the reduction of nitric oxide (NO) by gas mixtures simulating gases obtained by biomass pyrolysis, in simulated conditions of a reburning zone, has been performed in a fused silica jet-stirred reactor at 1 atm. The temperatures ranged from 1100 to 1400 K, the initial mole fraction of NO was 1000 ppm and that of the reburn-fuel (mixture of CO and H2; mixture of methane, ethylene, and acetylene; and mixture of CO, H2, methane, ethylene, and acetylene) was varied. The equivalence ratio was varied from 0.5 to 2.5, corresponding to an excess air of 2 to 0.4. It was shown that the reduction of NO varies as the temperature and that for a given temperature, a maximum reduction of NO occurs, in slightly fuel-rich conditions. Overall, the present results show the same trends as observed in previous studies involving simple hydrocarbons or natural gas as reburn fuel. A detailed chemical kinetic modeling of the present experiments was performed using an updated and improved kinetic scheme. A reasonable agreement between the present data and the modeling was obtained. Furthermore, the proposed kinetic mechanism can be successfully used to model the reduction of NO by ethane, ethylene, a natural gas blend (methane−ethane 10:1), acetylene, propene, propane, and n-butane. According to this study, NO-reduction (i) by a mixture of CO and H2 occurs via H + NO + M = HNO + M, HNO + H = NH + OH, NH + NO = N2O + H, NH + NO = N2 + OH, N2O + H = N2 + OH; (ii) by a mixture of methane, ethylene, and acetylene occurs via HCCO + NO = HCN + CO2 and HCNO + CO; HCNO + H = HCN + OH; HCN + O and OH => CN, NCO, and NH; CN + O2 or OH => NCO; NCO + H => NH + CO; NH + NO = N2O + H; N2O + H = N2 + OH; (iii) by a mixture of CO, H2, methane, ethylene, and acetylene occurs via (ii).

Acetylene

Propane

Propene

Butane

10.1021/ef020256l

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Citations (73)

Kinetics of Oxidation of Commercial and Surrogate Diesel Fuels in a Jet-Stirred Reactor: Experimental and Modeling Studies

Energy & Fuels (2010)

H. P. Ramirez L.K. Hadj-Ali Pascal Diévart Gladys Moréac Philippe Dagaut

The oxidation of a commercial diesel fuel and a diesel surrogate fuel (70% n-decane/30% 1-methylnaphthalene in moles) was performed using a fused-silica jet-stirred reactor under the same initial experimental conditions (560−1030 K, 6 and 10 atm, equivalence ratios of 0.25−1.5, and 10 300 ppm of carbon). The results of this series of experiments consisting of concentration profiles of reactants, stable intermediates, and products as a function of the temperature were compared to each other, confirming that the 70/30% mixture n-decane/1-methylnaphthalene in moles is an excellent simple diesel fuel surrogate. A chemical kinetic model consisting of 4762 reactions involving 1124 species was proposed on the basis of previous chemical mechanisms for the oxidation of n-decane and 1-methylnaphthalene in similar conditions. The kinetic modeling showed reasonable agreement between the present data and computations over the entire range of conditions considered in this study.

Decane

Jet fuel

Batch reactor

10.1021/ef9015526

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Citations (64)

Ignition and oxidation of 1-hexene/toluene mixtures in a shock tube and a jet-stirred reactor: Experimental and kinetic modeling study

International Journal of Chemical Kinetics (2007)

Mohammed Yahyaoui Nabiha Chaumeix Philippe Dagaut C.‐E. Paillard Barbara Heyberger

Abstract The oxidation of several binary mixtures 1‐hexene/toluene has been investigated both in a shock tube and in a jet‐stirred reactor (JSR). The self‐ignition behavior of binary mixtures was compared to that of neat hydrocarbons studied under the same conditions. Furthermore, molecular species concentration profiles were measured by probe‐sampling and GC/MS, FID, TCD analyses for the oxidation of the mixtures in a JSR. Experiments were carried out over the temperature range 750–1860 K. Mixtures were examined under two pressures 0.2 and 1 MPa, with 0.1% initial concentration of fuel. The equivalence ratio was varied from 0.5 to 1.5. The experiments were modeled using a detailed chemical kinetic reaction mechanism. The modeling study showed that interactions between hydrocarbons submechanisms were not limited to small reactive radicals. Other types of interactions involving hydrocarbon fragments derived from the oxidation of the fuel components must be considered. These interactions mainly consist of hydrogen abstraction reactions. For example, benzyl radical that is the major radical produced from the oxidation of toluene at high temperature can abstract hydrogen from 1‐hexene and their products such as hexenyl radicals. Similarly, propyl, allyl, and hexenyl radicals that are the major radicals produced during 1‐hexene oxidation at high temperature can abstract hydrogen from toluene. Improved modeling was achieved when such interaction reactions were included in the model. Good agreement between experimental and calculated data was obtained using the proposed detailed chemical kinetic scheme. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 518–538, 2007

Hexene

Hydrogen atom abstraction

10.1002/kin.20265

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Citations (17)

Kinetic measurements of the gas-phase reactions of hydroxyl radicals with hydroxy ethers, hydroxy ketones, and keto ethers

The Journal of Physical Chemistry (1989)

Philippe Dagaut Renzhang Liu Timothy J. Wallington Michael J. Kurylo

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTKinetic measurements of the gas-phase reactions of hydroxyl radicals with hydroxy ethers, hydroxy ketones, and keto ethersPhilippe Dagaut, Renzhang Liu, Timothy J. Wallington, and Michael J. KuryloCite this: J. Phys. Chem. 1989, 93, 23, 7838–7840Publication Date (Print):November 1, 1989Publication History Published online1 May 2002Published inissue 1 November 1989https://pubs.acs.org/doi/10.1021/j100360a022https://doi.org/10.1021/j100360a022research-articleACS PublicationsRequest reuse permissionsArticle Views225Altmetric-Citations51LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts

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10.1021/j100360a022

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Citations (57)

Kinetic Modeling of Propane Oxidation

Combustion Science and Technology (1987)

Philippe Dagaut Michel Cathonnet J. C. Boetiner Françoise Gaillard

Abstract The oxidation of propane was studied in a jet-stirred flow reactor in the temperature range 900-1200 K at pressure s extending from 1 to 10 atrn for a wide range of fuel-oxygen equivalence ratios (0.15 to 4.0), A comput er program has been developed to model the experimental data using a chemical kinetic reaction mechan ism. A direct method to determine the first orde r sensitivities of the mole fraction of each species with respect to the rate constants was used to develop the kinetic scheme. The present chemical kinetic reaction mechanism is able to reproduce our experimental results, although some discrepanci es are observed for the minor products, particularly for acetylene. The validation of the present mechanism is extended to higher temperatures, in order to describe the oxidation of propane in shock tubes. The experimental ignition delays obtained behind reflected shock waves, by various authors, are compared with the pred ictions of the model. Good agreement is found in the temperature range 1200–1700 K.

Propane

Kinetic scheme

Acetylene

Mole fraction

Atmospheric temperature range

10.1080/00102208708947080

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Citations (104)

Experimental and Modeling Study of the Combustion of Synthetic Jet Fuels: Naphtenic Cut and Blend With a GtL Jet Fuel

Philippe Dagaut Pascal Diévart

Research on the production and combustion of synthetic jet fuels has recently gained importance because of their potential for addressing security of supply and sustainable air transportation challenges. The combustion of a 100% naphtenic cut that fits with typical chemical composition of products coming from biomass or coal liquefaction (C12.64H23.64; M=175.32 g.mol−1; H/C=1.87; DCN=39; density=863.1 g.L−1) and a 50% vol. mixture with Gas to Liquid from Shell (mixture: C11.54H23.35; M=161.83 g.mol−1; H/C=2.02; DCN=46; density=800.3 g.L−1) were studied in a jetstirred reactor under the same conditions (temperature, 550–1150 K; pressure, 10 bar; equivalence ratio, 0.5, 1, and 2; initial fuel concentration, 1000 ppm). Surrogate model-fuels were designed based on fuel composition and properties for simulating the kinetics of oxidation of these fuels. We used new model-fuels consisting of mixtures of n-decane, decalin, tetralin, 2-methylheptane, 3-methylheptane, n-propyl cyclohexane, and n-propylbenzene. The detailed chemical kinetic reaction mechanism proposed was validated using the entire experimental database obtained in the present work and for the oxidation of pure GtL, we used previous results. Kinetic computations involving reaction paths analyses and sensitivity analyses were used to interpret the results.

Jet fuel

Tetralin

Decane

Synthetic fuel

10.1115/gt2016-56086

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Citations (0)

Experimental and kinetic modeling of nitric oxide reduction by acetylene in an atmospheric pressure jet-stirred reactor

Fuel (1999)

Philippe Dagaut Franck Lecomte SÉBASTIEN CHEVAILLER Michel Cathonnet

Acetylene

Kinetic scheme

Stoichiometry

Nitrous oxide

10.1016/s0016-2361(99)00053-8

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Citations (42)

Editorial comment

Combustion and Flame (2014)

Philippe Dagaut Fokion N. Egolfopoulos

10.1016/j.combustflame.2014.01.016

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Experimental and Detailed Modeling Study of the Effect of Water Vapor on the Kinetics of Combustion of Hydrogen and Natural Gas, Impact on NO_x

Energy & Fuels (2009)

Tanh Le Cong Philippe Dagaut

The dilution of fuel−air mixtures by exhaust gases (mainly CO2, H2O, and CO) affects the kinetics of combustion. This dilution is used in gas turbines and flameless combustor to reduce pollutant emissions, particularly nitrogen oxides (NOx). Therefore, studying the effect of these compounds on the kinetics of oxidation of fuels such as natural gas and hydrogen is needed. The oxidation of H2 and that of CH4 were studied experimentally in a fused silica jet-stirred reactor (JSR) from fuel-lean to fuel-rich conditions, over the temperature range 800−1300 K. The experiments were repeated in the presence of 10% in mol of H2O. A detailed chemical kinetic modeling of these experiments and of literature data (ignition delays, flame speed) was performed using a detailed kinetic reaction mechanism. Good agreement between the data and this modeling was obtained. Sensitivity and reaction paths analyses were used to respectively delineate the influencing and important reactions for the kinetics of oxidation of the fuels in the presence of H2O. The proposed kinetic reaction mechanism helps us to understand the inhibiting effect of water vapor on the oxidation of hydrogen and methane. The effect of H2O on NOx formation under gas turbine conditions was also investigated numerically, showing the reduction of NOx emissions is mainly due to dilution and thermal effects.

Dilution

Nitrogen oxides

10.1021/ef800832q

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Citations (120)