Modeling of autoignition and NO sensitization for the oxidation of IC engine surrogate fuels

Anderlohr, Jörg; Bounaceur, Roda; Cruz, A. Pires da; Battin‐Leclerc, Frédérique

doi:10.1016/j.combustflame.2008.09.009

Cited by 63 publications

(60 citation statements)

References 69 publications

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“…However, the mechanism of Naik et al (2005) also shows an acceleration of reaction kinetics due to the presence of CO, CO 2 , and H 2 O and thus confirms the results computed by the mechanism of Anderlohr et al (2009a).…”

Section: Impact Of Co Co 2 and H 2 O On Ic-engine Exhaust Gases 47supporting

confidence: 87%

“…Figure 13 shows the reaction rate of H 2 O 2 dissociation as a function of temperature. Reaction rates were computed for the reaction mechanisms proposed by Anderlohr et al (2009a) and Naik et al (2005) and compared for the dilution conditions defined for the multiple dilutant and reference case conditions. The reaction mechanism of Anderlohr et al (2009b) Thus, the observation of accelerated OH production resulting from N 2 substitution by CO 2 and H 2 O at 750 K is reasonable.…”

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confidence: 99%

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Thermal and Kinetic Impact of CO, CO₂, and H₂O on the Postoxidation of IC-Engine Exhaust Gases

Anderlohr¹,

Cruz²,

Bounaceur³

et al. 2010

Combustion Science and Technology

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The thermal and kinetic impact of the residual species CO, CO 2 , and H 2 O on hydrocarbon (HC) oxidation chemistry was investigated numerically. The case of pure dilution by N 2 was tested against a dilutant composed of CO, CO 2 , and H 2 O in proportions corresponding to internal combustion (IC)-engine Postoxidation conditions (at the end of the expansion stroke and throughout exhaust). The impact of each residual species was tested individually, as well as in combination with others. Attention was given to the thermal impact, kinetic impact and third-body effects of each residual. In the cases of CO 2 and H 2 O, a negative thermal C p -effect in competition with an accelerating kinetic impact due to third-body reactions was observed. The influence of CO on HC-oxidation is restricted to its direct participation in oxidizing reactions, and its thermal impact is negligible compared to N 2 . CO 2 and H 2 O have a negative thermal impact compared to N 2 , resulting from their increased heat capacities. Kinetically, they interact as collision partners with HC-oxidation through H 2 O 2 -dissociation. Generally, it was shown that the composition of a dilutant strongly impacts HC-oxidation and that the presence of CO 2 and mainly H 2 O may lead to an acceleration of HC-oxidation, in spite of their unfavorable thermal properties compared to N 2 .

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Section: Impact Of Co Co 2 and H 2 O On Ic-engine Exhaust Gases 47supporting

confidence: 87%

mentioning

confidence: 99%

Thermal and Kinetic Impact of CO, CO₂, and H₂O on the Postoxidation of IC-Engine Exhaust Gases

Anderlohr¹,

Cruz²,

Bounaceur³

et al. 2010

Combustion Science and Technology

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“…They were constructed based -GRIMECH, mechanism based on GRI-Mech 3.0 (Smith et al 1999) with several reactions involving NO x compounds added with respect to the mechanisms of Glaude et al (2005), as recommended and done by Anderlohr et al (2009). It includes 162 reversible reactions involving 26 nitrogen compounds.…”

Section: Other Network For Nitrogen Speciesmentioning

confidence: 99%

A chemical model for the atmosphere of hot Jupiters

Venot

Hébrard

Agúndez

et al. 2012

A&A

224

555

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Context. The atmosphere of hot Jupiters can be probed by primary transit and secondary eclipse spectroscopy. Owing to the intense UV irradiation, mixing, and circulation, their chemical composition is maintained out of equilibrium and must be modeled with kinetic models. Aims. Our purpose is to release a chemical network and the associated rate coefficients, developed for the temperature and pressure range relevant to hot Jupiters atmospheres. Using this network, we study the vertical atmospheric composition of the two hot Jupiters (HD 209458b and HD 189733b) with a model that includes photolyses and vertical mixing, and we produce synthetic spectra. Methods. The chemical scheme has been derived from applied combustion models that were methodically validated over a range of temperatures and pressures typical of the atmospheric layers influencing the observations of hot Jupiters. We compared the predictions obtained from this scheme with equilibrium calculations, with different schemes available in the literature that contain N-bearing species, and with previously published photochemical models. Results. Compared to other chemical schemes that were not subjected to the same systematic validation, we find significant differences whenever nonequilibrium processes take place (photodissociations or vertical mixing). The deviations from the equilibrium, hence the sensitivity to the network, are larger for HD 189733b, since we assume a cooler atmosphere than for HD 209458b. We found that the abundances of NH 3 and HCN can vary by two orders of magnitude depending on the network, demonstrating the importance of comprehensive experimental validation. A spectral feature of NH 3 at 10.5 μm is sensitive to these abundance variations and thus to the chemical scheme.Conclusions. Due to the influence of the kinetics, we recommend using a validated scheme to model the chemistry of exoplanet atmospheres. The network we release is robust for temperatures within 300-2500 K and pressures from 10 mbar up to a few hundred bars, for species made of C, H, O, and N. It is validated for species up to 2 carbon atoms and for the main nitrogen species (NH 3 , HCN, N 2 , NO x ). Although the influence of the kinetic scheme on the hot Jupiters spectra remains within the current observational error bars (with the exception of NH 3 ), it will become more important for atmospheres that are cooler or subjected to higher UV fluxes, because they depart more from equilibrium.

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“…The molecules produced in the primary mechanism, with the same molecular formula and the same functional groups are lumped into one unique species without distinction between different isomers. For a complete description of the detailed chemical mechanism used in this work, we refer the reader to [31].…”

Section: Fpi Database Generationmentioning

confidence: 99%

Development of a FPI Detailed Chemistry Tabulation Methodology for Internal Combustion Engines

Pera

Colin

Jay

2009

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Développement d'une tabulation FPI pour la prise en compte de la chimie complexe dans la simulation 3D moteurs -L'objectif de cette étude est d'utiliser une tabulation de la chimie de type FPI (Flame Prolongation of ILDM) pour la simulation 3D de la combustion dans les moteurs. La première difficulté a été d'adapter la méthode à des codes compressibles tout en se limitant à des tailles de tables raisonnables. Pour satisfaire ces contraintes, une nouvelle formulation a été proposée. Elle permet de garder une structure de code basée sur le transport de quelques espèces chimiques tout en assurant la cohérence de l'évolution du système grâce à une équation pour l'avancement de la réaction. Le terme source chimique impliqué dans cette dernière est directement extrait de la tabulation. L'approche retenue permet également d'appliquer la modélisation FPI à des problématiques moteur comme l'utilisation de carburants complexes caractérisés par des chimies détaillées très lourdes ou la combustion fortement diluée. Le modèle proposé, introduit dans le code de simulation moteur IFP-C3D, a été validé sur des configurations homogènes à volume constant et à volume variable contrôlé. Enfin, le modèle complet a été appliqué avec succès à un cas moteur Diesel à injection directe. Abstract -Development of a FPI Detailed Chemistry Tabulation Methodology for Internal Combustion Engines -In this paper, the FPI (Flame Prolongation of ILDM) approach for chemistry tabulation is applied to 3D internal combustion engine simulations. The first issue is to

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Modeling of autoignition and NO sensitization for the oxidation of IC engine surrogate fuels

Cited by 63 publications

References 69 publications

Thermal and Kinetic Impact of CO, CO₂, and H₂O on the Postoxidation of IC-Engine Exhaust Gases

Thermal and Kinetic Impact of CO, CO₂, and H₂O on the Postoxidation of IC-Engine Exhaust Gases

A chemical model for the atmosphere of hot Jupiters

Development of a FPI Detailed Chemistry Tabulation Methodology for Internal Combustion Engines

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Modeling of autoignition and NO sensitization for the oxidation of IC engine surrogate fuels

Cited by 63 publications

References 69 publications

Thermal and Kinetic Impact of CO, CO2, and H2O on the Postoxidation of IC-Engine Exhaust Gases

Thermal and Kinetic Impact of CO, CO2, and H2O on the Postoxidation of IC-Engine Exhaust Gases

A chemical model for the atmosphere of hot Jupiters

Development of a FPI Detailed Chemistry Tabulation Methodology for Internal Combustion Engines

Contact Info

Product

Resources

About

Thermal and Kinetic Impact of CO, CO₂, and H₂O on the Postoxidation of IC-Engine Exhaust Gases

Thermal and Kinetic Impact of CO, CO₂, and H₂O on the Postoxidation of IC-Engine Exhaust Gases