Kinetic modeling of the oxidation of large aliphatic hydrocarbons

Nehse, Maria; Warnat, J.; Chevalier, Christophe

doi:10.1016/s0082-0784(96)80286-4

Cited by 81 publications

(41 citation statements)

References 16 publications

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“…In the early 90s, Chevalier et al [84][85][86] have created a program for the automatic generation of mechanisms for the description of the low temperature oxidation of higher hydrocarbons. Their program was written in LISP and used a C 0 -C 4 reaction base; but unfortunately their publications do not reveal many technical details.…”

Section: 2b/ Computer Aided Mechanism Generationmentioning

confidence: 99%

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Battin‐Leclerc

2008

Progress in Energy and Combustion Science

574

379

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Section: 2b/ Computer Aided Mechanism Generationmentioning

confidence: 99%

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Battin‐Leclerc

2008

Progress in Energy and Combustion Science

574

379

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“…Calculations for flames in mixtures of hydrocarbons up to C 12 H 26 with air [3,20] show a very simple result which can be extended to the higher alkanes. In lean and moderately rich flames the hydrocarbon is attacked by O, H, and OH, in the first step.…”

Section: Fast Fuel Decomposition By Radical Pyrolysismentioning

confidence: 99%

“…Extension of these data to higher hydrocarbons with help of group additivity rules [19,20]; see section "Automatic generation of reaction mechanisms". 3.…”

mentioning

confidence: 99%

Hydrocarbon oxidation high-temperature chemistry

Warnatz

2000

Pure and Applied Chemistry

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Abstract:The exact knowledge of hydrocarbon oxidation kinetics is very important due to the fact that this process is involved in many technological processes: combustion in engines and furnaces, flame synthesis of materials, partial oxidation processes in chemical technology, catalytic combustion, and exhaust gas treatment, etc. An overview is given on the present state of the art with respect to kinetic data on gas-phase and (shortly) surface oxidation of hydrocarbons. Furthermore, some applications are described in the areas mentioned above. Examples for the importance of the gas-phase oxidation of hydrocarbons are ignition and combustion in engines and furnaces and partial oxidation processes in industrial chemical reactors. In many applications, both gas-phase and surface chemistry are taking place. Examples here are flame generation of diamonds and syngas generation.

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“…Roberts et al [27] used a semi-detailed chemical mechanism that was supplemented by adding a knock submodel to simulate iso-octane ignition in a cooperative fuels research (CFR) engine. Detailed mechanisms have also been generated automatically by Warnatz and collaborators [28][29][30] using rules for different reaction classes.…”

Section: Introductionmentioning

confidence: 99%

Oxidation of automotive primary reference fuels at elevated pressures

Curran

Pitz

Westbrook

et al. 1998

Symposium (International) on Combustion

237

121

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March 1999This is a preprint of a paper intended for publication in a journal or proceedings. Since changes may be made before publication, this preprint is made available with the understanding that it will not be cited or reproduced without the permission of the author. Automotive engine knock limits the maximum operating compression ratio and ultimate thermodynamic efficiency of spark-ignition (SI) engines. In compression-ignition (CI) or diesel cycle engines, the premixed burn phase, which occurs shortly after injection, determines the time it takes for autoignition to occur. In order to improve engine efficiency and to recommend more efficient, cleaner-burning alternative fuels, we must understand the chemical kinetic processes that lead to autoignition in both SI and CI engines. These engines burn large molecular-weight blended fuels, a class to which the primary reference fuels (PRF) n-heptane and iso-octane belong. In this study, experiments were performed under enginelike conditions in a high-pressure flow reactor using both the pure PRF fuels and their mixtures in the temperature range 550-880 K and at 12.5 atm pressure. These experiments not only provide information on the reactivity of each fuel but also identify the major intermediate products formed during the oxidation process. A detailed chemical kinetic mechanism is used to simulate these experiments, and comparisons of experimentally measured and model predicted profiles for O 2 , CO, CO 2 , H 2 O and temperature rise are presented. Intermediates identified in the flow reactor are compared with those present in the computations, and the kinetic pathways leading to their formation are discussed. In addition, autoignition delay times measured in a shock tube over the temperature range 690-1220 K and at 40 atm pressure were simulated. Good agreement between experiment and simulation was obtained for both the pure fuels and their mixtures. Finally, quantitative values of major intermediates measured in the exhaust gas of a cooperative fuels research engine operating under motored engine conditions are presented together with those predicted by the detailed model. PREPRINT

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Kinetic modeling of the oxidation of large aliphatic hydrocarbons

Cited by 81 publications

References 16 publications

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

Hydrocarbon oxidation high-temperature chemistry

Oxidation of automotive primary reference fuels at elevated pressures

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