Modeling ethylene combustion from low to high pressure

Carrière, T.; Westmoreland, Phillip R.; Kazakov, Andrei F.; Stein, Y.; Dryer, Frederick L.

doi:10.1016/s1540-7489(02)80155-9

Cited by 43 publications

(40 citation statements)

References 27 publications

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“…The channel to CH 2 O+HCO (R12), generally the dominant product channel in combustion [6], is under the present conditions secondary to stabilization of the peroxy radical CH 2 CHOO. Little has been reported about the reactivity of CH 2 CHOO, so in the present work rate constants have been estimated by analogy to other peroxides.…”

Section: Detailed Kinetic Modelmentioning

confidence: 84%

“…Despite recent progress [6,24,[63][64][65] [68,69], and detailed in the Supplemental Material, which showed that the branching ratio for products arising from dioxyranylmethyl decomposition was essentially independent of temperature and pressure, and was about 95% CH 2 O + HCO with about 4% CH 3 O + CO and less than 1% CH 3 + CO 2 . Next, critical energies were refined at higher levels of ab initio theory.…”

Section: Detailed Kinetic Modelmentioning

confidence: 99%

“…Most of the reported work, however, have been carried out at near atmospheric pressure. A few results are available from flow reactor studies at 5-10 bar [6], but despite their relevance for the chemistry in engines, gas turbines, and gas-to-liquid processes, data at high pressures are limited.The objective of the present study is to obtain experimental results for the oxidation of C 2 H 4 at high pressure (60 bar) as functions of temperature (600-900 K) and stoichiometry (lean to fuel-rich) and analyze them in terms of a detailed chemical kinetic model. The oxidation pathways for C 2 H 4 under these conditions are different from those prevailing at higher temperatures and lower pressures and the results of the current work help to extend the validation range for chemical kinetic modeling of C 2 H 4 oxidation.…”

mentioning

confidence: 99%

“…Hydroxyethyl is oxidized through the peroxide HOCH 2 CH 2 OO (lean conditions) or through ethenol (low O 2 concentration), while 2-hydroperoxyethyl is converted through oxirane. [2][3][4][5][6][7], shock tubes [8][9][10][11][12] and premixed laminar flames [13][14][15][16][17], covering a wide range of stoichiometries and temperatures. Most of the reported work, however, have been carried out at near atmospheric pressure.…”

mentioning

confidence: 99%

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Experimental and kinetic modeling study of C2H4 oxidation at high pressure

López

Rasmussen

Alzueta

et al. 2009

Proceedings of the Combustion Institute

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A detailed chemical kinetic model for oxidation of C 2 H 4 in the intermediate temperature range and high pressure has been developed and validated experimentally. New ab initio calculations and RRKM analysis of the important C 2 H 3 + O 2 reaction was was used to obtain rate coefficients over a wide range of conditions (0.003-100 bar, 200-3000 K). The results indicate that at 60 bar vinyl peroxide, rather than CH 2 O and HCO, is the dominant product.The experiments, involving C 2 H 4 /O 2 mixtures diluted in N 2 , were carried out in a high pressure flow reactor at 600-900 K and 60 bar, varying the reaction stoichiometry from very lean to fuel-rich conditions. Model predictions are generally satisfactory. The governing reaction mechanisms are outlined based on calculations with the kinetic model. Under the investigated conditions the oxidation pathways for C 2 H 4 are more complex than those prevailing at higher temperatures and lower pressures. The major differences are the importance of the hydroxyethyl (CH 2 CH 2 OH) and 2-hydroperoxyethyl 1 (CH 2 CH 2 OOH) radicals, formed from addition of OH and HO 2 to C 2 H 4 , and vinyl peroxide, formed from C 2 H 3 + O 2 . Hydroxyethyl is oxidized through the peroxide HOCH 2 CH 2 OO (lean conditions) or through ethenol (low O 2 concentration), while 2-hydroperoxyethyl is converted through oxirane. [2][3][4][5][6][7], shock tubes [8][9][10][11][12] and premixed laminar flames [13][14][15][16][17], covering a wide range of stoichiometries and temperatures. Most of the reported work, however, have been carried out at near atmospheric pressure. A few results are available from flow reactor studies at 5-10 bar [6], but despite their relevance for the chemistry in engines, gas turbines, and gas-to-liquid processes, data at high pressures are limited.The objective of the present study is to obtain experimental results for the oxidation of C 2 H 4 at high pressure (60 bar) as functions of temperature (600-900 K) and stoichiometry (lean to fuel-rich) and analyze them in terms of a detailed chemical kinetic model. The oxidation pathways for C 2 H 4 under these conditions are different from those prevailing at higher temperatures and lower pressures and the results of the current work help to extend the validation range for chemical kinetic modeling of C 2 H 4 oxidation. This paper is part of a series investigating the high-pressure, medium temperature oxidation of simple fuels: previously work has been reported for CO/H 2 , CH 4 , and CH 4 /C 2 H 6 mixtures [18,19]. The present kinetic model draws on this work, as well as recent results in tropospheric chemistry. Furthermore, the important reaction of C 2 H 3 with O 2 was characterized from ab initio calculations over a wide range of pressure and temperature. 3 ExperimentalThe experimental setup is a laboratory-scale high pressure laminar flow reactor designed to approximate plug-flow. The setup is described in detail elsewhere [18] and only a brief description is provided here. The system enables well-defined investigations of...

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Section: Detailed Kinetic Modelmentioning

confidence: 84%

Section: Detailed Kinetic Modelmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Experimental and kinetic modeling study of C2H4 oxidation at high pressure

López

Rasmussen

Alzueta

et al. 2009

Proceedings of the Combustion Institute

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“…Numerous MBMS studies exist on premixed laminar low-pressure flames fueled by methane [194][195][196][197][198][199][200] and the C 2 species acetylene [87,158,[201][202][203], ethylene [59,60,178,196,204,205], and ethane [198][199][200]206]. Pope and Miller [148] chose data from low-pressure flat flames fueled by acetylene [207], ethylene [60], and propene [208] to explore benzene formation pathways.…”

Section: Experimental and Modeling Flame Studies Of Benzene Formationmentioning

confidence: 99%

Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry

Hansen

Cool

Westmoreland

et al. 2009

Progress in Energy and Combustion Science

324

261

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a b s t r a c tFlame-sampling molecular-beam mass spectrometry of premixed, laminar, low-pressure flat flames has been demonstrated to be an efficient tool to study combustion chemistry. In this technique, flame gases are sampled through a small opening in a quartz probe, and after formation of a molecular beam, all flame species are separated using mass spectrometry. The present review focuses on critical aspects of the experimental approach including probe sampling effects, different ionization processes, and mass separation procedures. The capability for isomer-resolved flame species measurements, achievable by employing tunable vacuum-ultraviolet radiation for single-photon ionization, has greatly benefited flame-sampling molecular-beam mass spectrometry. This review also offers an overview of recent combustion chemistry studies of flames fueled by hydrocarbons and oxygenates. The identity of a variety of intermediates in hydrocarbon flames, including resonantly stabilized radicals and closed-shell intermediates, is described, thus establishing a more detailed understanding of the fundamentals of molecular-weight growth processes. Finally, molecular-beam mass-spectrometric studies of reaction paths in flames of alcohols, ethers, and esters, which have been performed to support the development and validation of kinetic models for bio-derived alternative fuels, are reviewed.

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Experimental study of the burning behavior of n‐heptane pool fires at high altitude

Zhou

Yao

et al. 2014

Fire and Materials

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Summary The same configured calorimeters were built in Hefei (99.8 kPa) and Lhasa (66.5 kPa), respectively. Four sizes of round pans with diameters of 10, 15, 20, and 25 cm were adopted to study the effect of high altitude on the burning behavior of liquid pool fires. Analysis on the burning rate obtained in this study and in the literature at different altitudes indicates that pressure fire modeling performs better than radiation fire modeling in correlating the burning intensity (burning rate per unit area) with pressure and pool diameter for cases under low ambient pressure. The study also shows that heat release rate and combustion efficiency decrease at higher altitude. For medium pool fires, the burning intensity and heat release rate are proportional to D5/2, thus the combustion efficiency being independent on pool sizes but decreases at higher altitude by a factor approximate to the pressure ratio. Copyright © 2014 John Wiley & Sons, Ltd.

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Modeling ethylene combustion from low to high pressure

Cited by 43 publications

References 27 publications

Experimental and kinetic modeling study of C2H4 oxidation at high pressure

Experimental and kinetic modeling study of C2H4 oxidation at high pressure

Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry

Experimental study of the burning behavior of n‐heptane pool fires at high altitude

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