A consistent chemical mechanism for oxidation of substituted aromatic species
TL;DR: In this paper, a consistent chemical mechanism to predict the high temperature combustion characteristics of toluene, styrene, ethylbenzene, 1,3-dimethylbenzenes (m-xylene), and 1-methylnaphthalene is presented.
About: This article is published in Combustion and Flame.The article was published on 2010-10-01. It has received 315 citations till now. The article focuses on the topics: Fuel surrogate & Combustion.
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TL;DR: In this paper, a detailed kinetic mechanism for the pyrolysis and combustion of a large variety of fuels at high temperature conditions is presented, and the authors identify aspects of the mechanism that require further revision.
817 citations
TL;DR: A comprehensive review of the researches on various aspects of soot formation utilizing counterflow flames is provided in this paper, with focus on the most recent (post-2010) research progress.
276 citations
TL;DR: In this article, a reduced combustion mechanism of primary reference fuel (PRF) mixtures (n-heptane and iso-octane) is integrated into the published kinetic model, allowing for the formulation of multi-component surrogate fuels (e.g. PRF/toluene) and for the prediction of Polycyclic Aromatic Hydrocarbon (PAH) formation in gasoline engines.
253 citations
TL;DR: It will be demonstrated that a fundamental understanding of the combustion process can be instrumental to derive design criteria for the molecular structure of fuel candidates, which can then be targets for the analysis of synthetic pathways and the development of catalytic production routes.
Abstract: Sustainably produced biofuels, especially when they are derived from lignocellulosic biomass, are being discussed intensively for future ground transportation. Traditionally, research activities focus on the synthesis process, while leaving their combustion properties to be evaluated by a different community. This Review adopts an integrative view of engine combustion and fuel synthesis, focusing on chemical aspects as the common denominator. It will be demonstrated that a fundamental understanding of the combustion process can be instrumental to derive design criteria for the molecular structure of fuel candidates, which can then be targets for the analysis of synthetic pathways and the development of catalytic production routes. With such an integrative approach to fuel design, it will be possible to improve systematically the entire system, spanning biomass feedstock, conversion process, fuel, engine, and pollutants with a view to improve the carbon footprint, increase efficiency, and reduce emissions.
212 citations
TL;DR: In this article, a direct numerical simulation of soot formation in an n-heptane/air turbulent non-premixed flame has been performed to investigate unsteady strain effects on soot growth and transport.
205 citations
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TL;DR: In this paper, a list of reliable bond energies that are based on a set of critically evaluated experiments is provided and a brief description of the three most important experimental techniques for measuring bond energies is provided.
Abstract: In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.
2,415 citations
Journal Article•
TL;DR: This Account presents a list of reliable bond energies that are based on a set of critically evaluated experiments and demonstrates how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.
Abstract: In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.
1,869 citations
TL;DR: In this paper, a chemical mechanism for the high temperature combustion of a wide range of hydrocarbon fuels ranging from methane to iso-octane was presented and validated against a series of experimental data sets including laminar burning velocities and ignition delay times.
431 citations
TL;DR: In this paper, a detailed modeling study of the formation of polycyclic aromatic hydrocarbons in a burner-stabilized low-pressure sooting 23.6 % C2 H2-21.4% 02-Ar flame was reported.
Abstract: A detailed modeling study of the formation of polycyclic aromatic hydrocarbons in a burner-stabilized low-pressure sooting 23.6 % C2 H2-21.4% 02-Ar flame of Bockhorn and co-workers is reported. The model predicts the correct orders of magnitude and relative appearances of the concentration peaks, but overstates the decline of the species concentrations in the post-flame zone. Imprecise knowledge of the thermochemical data and unknown details of the oxidation of hydrocarbon radicals are the reasons identifed for the latter. The main reaction pathways for cyclization and growth of polycyclic aromatics and the results of the sensitivity tests are in close agreement with those of the previous modeling study of acetylene oxidation under shock-tube conditions. An additional factor that is important in the. flame environment is the diffusion of hydrogen atoms from the main reaction zone into a cooler preflame region
399 citations
TL;DR: In this paper, the authors compared the laminar flame speeds of various C1 to C8 hydrocarbons, including alkanes, alkenes, alkynes, aromatics, and alcohols, using the counterflow twin flame configuration.
Abstract: Laminar flame speeds determined by using the counterflow twin flame configuration were compared for various C1 to C8 hydrocarbons, including alkanes, alkenes, alkynes, aromatics, and alcohols. The data were compared over an extensive range of equivalence ratios at room temperature and atmospheric pressure. The comparison shows that the laminar flame speeds of normal alkanes are close throughout the entire range of equivalence ratios studied, except for methane whose flame speeds are consistently lower. The more unsaturated the molecule the higher the flame speed for fuels having the same carbon number in the order of alkanes < alkenes < alkynes. Methyl substitution for hydrogen or branching reduces the flame speeds for both alkanes and alkenes. The flame speeds of large saturated cyclic species (cyclohexane and cyclopentane) are close to those of their normal alkane analogs.
371 citations