Chemical kinetic modeling of hydrocarbon combustion

Westbrook, Charles K.; Dryer, Frederick L.

doi:10.1016/0360-1285(84)90118-7

Cited by 1,377 publications

(540 citation statements)

References 257 publications

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“…The first modeling studies about the oxidation of n-heptane were carried out in the late 70's and in the 80's by Coats and Williams [23] (high temperature oxidation only), and by Westbrook et al [24,25]. In 1989, Westbrook et al [25] proposed the first detailed kinetic model accounting for the low-and high-temperature oxidation of n-heptane.…”

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

179

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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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

179

240

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“…These chemical kinetic mechanisms may be used to predict ignition properties, heat release and emission rates, and the types and concentrations of intermediate species in any combustion system [10].…”

Section: Research Motivationmentioning

confidence: 99%

“…The first GSV loads the gas sample into the 1 mL sample loop and then injects the gas sample into the stream of carrier gas, where the mixture is delivered to the separation columns. The two columns in series are used for separation: a Hayesep Q packed column 10 The GC/TCD is equipped with oxygen, moisture and charcoal filters to remove impurities from the carrier gas. Helium gas at an inlet pressure of 80 psig served as the carrier and make up gas.…”

Section: Thermal Conductivity Detectormentioning

confidence: 99%

Experimental and kinetic modeling study of 1-hexanol combustion in an opposed-flow diffusion flame

Yeung

Thomson

2013

Proceedings of the Combustion Institute

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“…The source terms, r Q & , and k W & for the fuel, can be represented as function of Y and T using a one-step kinetics mechanism [7] as follows:…”

Section: Ii1 Governing Equationsmentioning

confidence: 99%

Heat release dynamics modeling for combustion instability analysis of kinetically controlled burning

Park

Annaswamy

Ghoniem

2001

39th Aerospace Sciences Meeting and Exhibit

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We present a heat release dynamics model which utilizes a well-stirred reactor (WSR) model and one-step kinetics to describe the unsteady combustion process. The model incorporates the linearized mass and energy equations to describe the response of the reactor to external perturbations, and is cast in the form of a first order filter. The model is able to predict the phase between the mass flow rate oscillations and the resulting heat release fluctuations, as function of the operating conditions, e.g., the mean equivalence ratio and mean mass flow rate. The model predicts a sudden shift in phase in the region between the maximum reaction rate and the blow-out limit. We show that this phase change may trigger combustion instability. We use this novel model to predict combustion instability conditions in high swirl combustion, and demonstrate that these predictions agree qualitatively with experimental studies.2

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Chemical kinetic modeling of hydrocarbon combustion

Cited by 1,377 publications

References 257 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

Experimental and kinetic modeling study of 1-hexanol combustion in an opposed-flow diffusion flame

Heat release dynamics modeling for combustion instability analysis of kinetically controlled burning

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