Author
Philippe Dagaut
Other affiliations: National Institute of Standards and Technology, University of Toronto, University of Orléans
Bio: Philippe Dagaut is an academic researcher from Centre national de la recherche scientifique. The author has contributed to research in topics: Combustion & Ignition system. The author has an hindex of 67, co-authored 333 publications receiving 15326 citations. Previous affiliations of Philippe Dagaut include National Institute of Standards and Technology & University of Toronto.
Papers published on a yearly basis
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TL;DR: For modeling the combustion of aviation fuels, consisting of very complex hydrocarbon mixtures, it is often necessary to use less complex surrogate mixtures as mentioned in this paper, and the various surrogates used to represent kerosene and the available kinetic data for the ignition, oxidation, and combustion of KCSs are reviewed.
529 citations
TL;DR: In this article, a detailed and reduced chemical kinetic mechanism for singly methylated iso-alkanes (i.e., 2-methylalkanes) ranging from C7 to C20 was presented.
439 citations
410 citations
TL;DR: A detailed chemical kinetic model has been used to study DME oxidation over a wide range of conditions Experimental results obtained in a jet-stirred reactor (JSR) at I and 10 atm, 02 < 0 < 25, and 800 < T < 1300 K were modeled, in addition to those generated in a shock tube at 13 and 40 bar, 0 = 10 and 650 :5 T :5 1300 K as mentioned in this paper.
Abstract: A detailed chemical kinetic model has been used to study dimethyl ether (DME) oxidation over a wide range of conditions Experimental results obtained in a jet-stirred reactor (JSR) at I and 10 atm, 02 < 0 < 25, and 800 < T < 1300 K were modeled, in addition to those generated in a shock tube at 13 and 40 bar, 0 = 10 and 650 :5 T :5 1300 K The JSR results are particularly valuable as they include concentration profiles of reactants, intermediates and products pertinent to the oxidation of DME These data test the Idnetic model severely, as it must be able to predict the correct distribution and concentrations of intermediate and final products formed in the oxidation process Additionally, the shock tube results are very useful, as they were taken at low temperatures and at high pressures, and thus undergo negative temperature dependence (NTC) behavior This behavior is characteristic of the oxidation of saturated hydrocarbon fuels, (eg the primary reference fuels, n-heptane and iso- octane) under similar conditions The numerical model consists of 78 chemical species and 336 chemical reactions The thermodynamic properties of unknown species pertaining to DME oxidation were calculated using THERM
313 citations
TL;DR: In this paper, the authors presented new experimental data for n-butanol in three experimental configurations, including an improved detailed chemical kinetic mechanism (878 reactions involving 118 species) derived from a previously proposed scheme in the literature.
297 citations
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2,290 citations
TL;DR: In this article, a detailed chemical kinetic mechanism has been developed and used to study the oxidation of n-heptane in flow reactors, shock tubes, and rapid compression machines, where the initial pressure ranged from 1-42 atm, the temperature from 550-1700 K, the equivalence ratio from 0.3-1.5, and nitrogen-argon dilution from 70-99%.
1,835 citations
TL;DR: Atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.
Abstract: To investigate the initial chemical events associated with high-temperature gas-phase oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to include additional transition states and chemical reactivity of systems relevant to these reactions and optimized the force field parameters against a quantum mechanics (QM)-based training set. To validate the ReaxFF potential obtained after parameter optimization, we performed a range of NVT−MD simulations on various hydrocarbon/O2 systems. From simulations on methane/O2, o-xylene/O2, propene/O2, and benzene/O2 mixtures, we found that ReaxFF obtains the correct reactivity trend (propene > o-xylene > methane > benzene), following the trend in the C−H bond strength in these hydrocarbons. We also tracked in detail the reactions during a complete oxidation of isolated methane, propene, and o-xylene to a CO/CO2/H2O mixture and found that the pathways predicted by ReaxFF are in agreement with chemical intuition and our QM results. We o...
1,815 citations
TL;DR: In this paper, a general scheme of polycyclic aromatic hydrocarbons (PAH) formation and sequential growth of PAH by reactions with stable and radical species, including single-ring aromatics, other PAH and acetylene, is discussed.
1,620 citations
TL;DR: In this paper, a detailed chemical kinetic mechanism has been developed and used to study the oxidation of iso-octane in a jet-stirred reactor, flow reactors, shock tubes and in a motored engine.
1,279 citations