A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames
TL;DR: In this article, a computational study was performed for the formation and growth of polycyclic aromatic hydrocarbons (PAHs) in laminar premixed acetylene and ethylene flames.
About: This article is published in Combustion and Flame.The article was published on 1997-07-01. It has received 1117 citations till now. The article focuses on the topics: Acetylene.
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TL;DR: In this paper, a general scheme of polycyclic aromatic hydrocarbons (PAH) formation and sequential growth of PAH by reactions with stable and radical species, including single-ring aromatics, other PAH and acetylene, is discussed.
1,620 citations
TL;DR: In this paper, chemical reactions and physical processes responsible for the formation of polycyclic aromatic hydrocarbons and soot in hydrocarbon flames are reviewed, focusing on major elements in the present understanding of the phenomena, clarification of concepts central to the present state of the art, and a summary of new results.
Abstract: Chemical reactions and physical processes responsible for the formation of polycyclic aromatic hydrocarbons and soot in hydrocarbon flames are reviewed. The discussion is focused on major elements in the present understanding of the phenomena, clarification of concepts central to the present state of the art, and a summary of new results.
1,350 citations
TL;DR: In this article, an updated detailed chemical kinetic model for soot formation is presented, which combines recent developments in gas phase reactions, aromatic chemistry, soot particle coagulation, and particle aggregation, and develops a new submodel for surface growth.
1,083 citations
01 Jan 2011
TL;DR: A review of the current state of knowledge of the fundamental sooting processes, including the chemistry of soot precursors, particle nucleation and mass/size growth, can be found in this article.
Abstract: Over the last two decades, our understanding of soot formation has evolved from an empirical, phenomenological description to an age of quantitative modeling for at least small fuel compounds. In this paper, we review the current state of knowledge of the fundamental sooting processes, including the chemistry of soot precursors, particle nucleation and mass/size growth. The discussion shows that though much progress has been made, critical gaps remain in many areas of our knowledge. We propose the roles of certain aromatic radicals resulting from localized π electron structures in particle nucleation and subsequent mass growth. The existence of these free radicals provides a rational explanation for the strong binding forces needed for forming initial clusters of polycyclic aromatic hydrocarbons. They may also explain a range of currently unexplained sooting phenomena, including the large amount of aliphatics observed in nascent soot formed in laminar premixed flames and the mass growth of soot in the absence of gas-phase H atoms. While the above suggestions are inspired, to an extent, by recent theoretical findings from the materials research community, this paper also demonstrates that the knowledge garnered through our longstanding interest in soot formation may well be carried over to flame synthesis of functional nanomaterials for clean and renewable energy applications. In particular, work on flame-synthesized thin films of nanocrystalline titania illustrates how our combustion knowledge might be useful for developing advanced yet inexpensive thin-film solar cells and chemical sensors for detecting gaseous air pollutants.
953 citations
TL;DR: In this paper, two critical steps towards soot production in combustors are the decomposition of the fuel and the subsequent formation of aromatic hydrocarbons with one to three benzenoid rings.
499 citations
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01 Sep 1989
3,517 citations
TL;DR: In this article, the mechanisms and rate parameters for the gas-phase reactions of nitrogen compounds that are applicable to combustion-generated air pollution are discussed and illustrated by comparison of results from detailed kinetics calculations with experimental data.
2,843 citations
TL;DR: In this paper, the authors present a compilation of critically evaluated kinetic data on elementary homogeneous gas phase chemical reactions for use in modelling combustion processes Data sheets are presented for some 196 reactions each data sheet sets out relevant thermodynamic data, rate coefficient measurements, an assessment of the reliability of the data, references and recommended rate parameters Tables summarizing the preferred rate data are also given
Abstract: This compilation contains critically evaluated kinetic data on elementary homogeneous gas phase chemical reactions for use in modelling combustion processes Data sheets are presented for some 196 reactions Each data sheet sets out relevant thermodynamic data, rate coefficient measurements, an assessment of the reliability of the data, references, and recommended rate parameters Tables summarizing the preferred rate data are also given The reactions considered are limited largely to those involved in the combustion of methane and ethane in air but a few reactions relevant to the chemistry of exhaust gases and to the combustion of aromatic compounds are also included
1,986 citations
TL;DR: In this paper, the authors evaluated data on the kinetics and thermodynamic properties of species that are of importance in methanepyrolysis and combustion, including H, H2, O, O2, OH, HO2, CH2O, CH4, C2H6, HCHO, CO2, CO, HCO, CH3, CH5, CH6, CH7, CH8, CH9, CH10, CH11, CH12, CH13, CH14, CH15, CH16, CH17, CH
Abstract: This document contains evaluated data on the kinetics and thermodynamic properties of species that are of importance in methanepyrolysis and combustion. Specifically, the substances considered include H, H2, O, O2, OH, HO2, H2O2, H2O, CH4, C2H6, HCHO, CO2, CO, HCO, CH3, C2H5, C2H4, C2H3, C2H2, C2H, CH3CO, CH3O2, CH3O, singlet CH2, and triplet CH2. All possible reactions are considered. In arriving at recommended values, first preference is given to experimental measurements. Where data do not exist, a best possible estimate is given. In making extrapolations, extensive use is made RRKM calculations for the pressure dependence of unimolecular processes and the BEBO method for hydrogen transfer reactions. In the total absence of data, recourse is made to the principle of detailed balancing, thermokinetic estimates, or comparisons with analogous reactions. The temperature range covered is 300–2500 K and the density range 1×1016–1×1021 molecules/cm3. This data base forms a subset of the chemical kinetic data base for all combustion chemistry processes. Additions and revisions will be issued periodically.
1,803 citations