Kinetic modeling of gasoline surrogate components and mixtures under engine conditions

Mehl, Marco; Pitz, William J.; Westbrook, Charles K.; Curran, Henry J.

doi:10.1016/j.proci.2010.05.027

Cited by 938 publications

(706 citation statements)

References 30 publications

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“…Simulations were also performed using the model developed by LLNL [61], the overall agreement is similar to that obtained with EXGAS model. The comparison is available in supplemental data.…”

Section: Comparison Of Experimental and Computed Datasupporting

confidence: 56%

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

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

169

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: Comparison Of Experimental and Computed Datasupporting

confidence: 56%

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

Herbinet

Husson

Serinyel

et al. 2012

Combustion and Flame

169

240

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“…The ability of the LLNL surrogate gasoline mechanism [12] to capture the low temperature ignition delay data is also demonstrated in Fig. 6.…”

Section: The Representation Of the Reference Gasoline Via The Trf Surmentioning

confidence: 90%

“…The suitability of TRF as a gasoline surrogate for auto-ignition applications has been demonstrated via experimental studies using shock tubes [6,10], flow reactors [11] and rapid compression machines [1]. Predicted ignition delays based on a mechanism by Mehl et al [12] were also evaluated in [1].…”

Section: Surrogate Formulationmentioning

confidence: 99%

“…The detailed kinetic model used in this study was derived from merging previously reported mechanisms for gasoline surrogates [12] and n-butanol [3]. It was shown in our previous study [28] that the relative rates (branching ratios) for the hydrogen abstraction reactions of nbutanol by OH from the and sites are critical for accurate prediction of n-butanol auto-ignition at low temperatures.…”

Section: Simulations and Sensitivity Analysismentioning

confidence: 99%

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The influence of n -butanol blending on the ignition delay times of gasoline and its surrogate at high pressures

Agbro

Tomlin

Lawes

et al. 2017

Fuel

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The influence of blending n-butanol at 20% by volume on the ignition delay times for a reference gasoline was studied in a rapid compression machine (RCM) for stoichiometric fuel/air mixtures at 20 bar and 678 K-858 K. Delay times for the blend lay between those of stoichiometric gasoline and stoichiometric n-butanol across the temperature range studied. At lower temperatures, delays for the blend were however, much closer to those of n-butanol than gasoline despite n-butanol being only 20% of the mixture. Under these conditions n-butanol acted as an octane enhancer over and above what might be expected from a simple linear blending law. The ability of a gasoline surrogate, based on a toluene reference fuel (TRF), to capture the main trends of the gasoline/ n-butanol blending behaviour was also tested within the RCM. The 3-component TRF based on a mixture of toluene, n-heptane and iso-octane was able to capture the trends well across the temperature range studied. Simulations of ignition delay times were also performed using a detailed blended nbutanol/TRF mechanism based on the adiabatic core assumption and volume histories from the experimental data. Overall, the model captured the main features of the blending behaviour, although at the lowest temperatures, predicted ignition delays for stoichiometric n-butanol were longer than those observed. A bruteforce local sensitivity analysis was performed to evaluate the main chemical processes driving the ignition behaviour of the TRF, n-butanol and blended fuels. The reactions of fuel + OH dominated the sensitivities at lower temperatures, with H abstraction from nn-butanol and the blend. At higher temperatures the decomposition of H 2 O 2 and reactions of HO 2 and that of formaldehyde with OH became critical, in common with the ignition behaviour of other fuels. Remaining uncertainties in the rates of these key reactions are discussed.

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“…Figure 14 shows predicted ignition delay times for TPGME and n-heptane in "air" at 50 atm and φ = 0.5, 1.0, and 2.0, using this model (tpgme_mech_low-highT_v1q) for TPGME, and Lawrence Livermore National Laboratory's (LLNL) most recent n-heptane model [36] to predict the nheptane times. For φ = 1.0 and 2.0 TPGME ignition delay times are faster than n-heptane over the entire temperature range (600-1250 K).…”

Section: Low-temperature Mechanism Analysismentioning

confidence: 99%

Experimental and kinetic modeling study of the shock tube ignition of a large oxygenated fuel: Tri-propylene glycol mono-methyl ether

Burke

Pitz

Curran

2015

Combustion and Flame

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Kinetic modeling of gasoline surrogate components and mixtures under engine conditions

Cited by 938 publications

References 30 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

The influence of n -butanol blending on the ignition delay times of gasoline and its surrogate at high pressures

Experimental and kinetic modeling study of the shock tube ignition of a large oxygenated fuel: Tri-propylene glycol mono-methyl ether

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