A Comprehensive Modeling Study of n-Heptane Oxidation

Curran, Henry J.; Gaffuri, P.; Pitz, William J.; Westbrook, C.K.

doi:10.1016/s0010-2180(97)00282-4

Cited by 1,858 publications

(1,633 citation statements)

References 53 publications

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“…Since we do not have kinetic reaction mechanisms for all of the thousands of species present in conventional diesel fuel, we use n-heptane as a convenient substitute or surrogate for diesel fuel, using a kinetic reaction mechanism we developed 33 . N-heptane has frequently been used as a diesel surrogate [34][35][36][37][38] .…”

Section: Modeling Approachmentioning

confidence: 99%

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

2006

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A detailed chemical kinetic modeling approach is used to examine the phenomenon of suppression of sooting in diesel engines by addition of oxygenated hydrocarbon species to the fuel. This suppression, which has been observed experimentally for a few years, is explained kinetically as a reduction in concentrations of soot precursors present in the hot products of a fuel-rich diesel ignition zone when oxygenates are included. Oxygenates decrease the overall equivalence ratio of the igniting mixture, producing higher ignition temperatures and more radical species to consume more soot precursor species, leading to lower soot production. The kinetic model is also used to show how different oxygenates, ester structures in particular, can have different soot-suppression efficiencies due to differences in molecular structure of the oxygenated species.4

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Section: Modeling Approachmentioning

confidence: 99%

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

2006

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“…The Biet et al study used the EXGAS computer-generation software approach to build their kinetic model, and the Westbrook et al study used the reaction classes of Curran et al [2,3] to build their kinetic model. Both studies used similar experimental results to validate their mechanisms, and both mechanisms demonstrated overall good performance.…”

Section: Kinetic Mechanismsmentioning

confidence: 99%

“…We previously developed detailed chemical kinetic reaction mechanisms for the gasoline PRF components n-heptane [2] and iso-octane [3]. These mechanisms included species and reaction pathways valid over a very wide range of temperatures, including a high temperature submechanism for temperatures above 900K, that is dominated by H atom abstraction from the fuel, followed by radical thermal decomposition to smaller species.…”

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confidence: 99%

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Detailed chemical kinetic reaction mechanisms for primary reference fuels for diesel cetane number and spark-ignition octane number

Westbrook

Pitz

Mehl

et al. 2011

Proceedings of the Combustion Institute

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“…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%

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

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

177

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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A Comprehensive Modeling Study of n-Heptane Oxidation

Cited by 1,858 publications

References 53 publications

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

Detailed chemical kinetic reaction mechanisms for primary reference fuels for diesel cetane number and spark-ignition octane number

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

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