Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons

Appel, Jörg; Bockhorn, Henning; Frenklach, Michael

doi:10.1016/s0010-2180(99)00135-2

Cited by 1,139 publications

(979 citation statements)

References 34 publications

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“…Therefore these incompletely oxidized species such as CO, H 2 and small, intermediate hydrocarbon species including acetylene, ethene, propene and others then react to produce soot [17][18][19] which is later consumed in a diffusion flame environment 19 farther downstream of the ignition region. The same unsaturated hydrocarbon species have been identified as major contributors to soot production in both diesel engines and laboratory flames [21][22][23][24][25][26][27][28][29][30][31][32] .…”

Section: Modeling Approachmentioning

confidence: 99%

“…Subsequent reactions increase the size of the PAH species, leading eventually to visible soot, with acetylene being the most significant growth species 23,25 .…”

Section: Modeling Approachmentioning

confidence: 99%

“…The first method couples the PAH production mechanism of Appel, Bockhorn and Frenklach 23 together with our own mechanisms for the fuel mixture ignition to predict levels of PAH species. This coupled mechanism approach has previously been employed successfully to predict soot production [11][12][13][14] .…”

Section: Modeling Approachmentioning

confidence: 99%

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Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

2006

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A detailed chemical kinetic modeling approach is used to examine the phenomenon of suppression of sooting in diesel engines by addition of oxygenated hydrocarbon species to the fuel. This suppression, which has been observed experimentally for a few years, is explained kinetically as a reduction in concentrations of soot precursors present in the hot products of a fuel-rich diesel ignition zone when oxygenates are included. Oxygenates decrease the overall equivalence ratio of the igniting mixture, producing higher ignition temperatures and more radical species to consume more soot precursor species, leading to lower soot production. The kinetic model is also used to show how different oxygenates, ester structures in particular, can have different soot-suppression efficiencies due to differences in molecular structure of the oxygenated species.4

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Section: Modeling Approachmentioning

confidence: 99%

“…Subsequent reactions increase the size of the PAH species, leading eventually to visible soot, with acetylene being the most significant growth species 23,25 .…”

Section: Modeling Approachmentioning

confidence: 99%

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Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

2006

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“…[13][14][15][16][17][18][19][20][21] But how are PAHs formed in these extreme environments? Multiple experimental studies have been completed in the last decades, where PAHs and nanosized soot particles were observed ranging from the hydrocarbon rich flame chemistry studies [22][23][24] to the shock wave experiment of Mimura 25 and the laser ablation experiment of graphite under different quenching atmospheres by Jäger et al 26 Chemical reaction networks that model the formation of PAHs in combustion flames [27][28][29] and in the interstellar medium 30 stress the importance of the phenylacetylene molecule (C 6 H 5 CCH) in the growth of PAHs starting from an initial hydrogen abstraction/acetylene addition sequence via the phenyl radical. Here, PAHs are suggested to be formed via "polymerization" of acetylene via the HACA mechanism (hydrogen abstraction acetylene addition) starting with the addition of a phenyl radical to acetylene 27 followed by acetylene additions eventually closing the secondary ring.…”

Section: Introductionmentioning

confidence: 99%

Crossed Molecular Beam Study on the Formation of Phenylacetylene and Its Relevance to Titan’s Atmosphere

et al. 2010

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The crossed molecular beam experiment of the deuterated ethynyl radical (C 2 D; X 2 Σ + ) with benzene [C 6 H 6 (X 1 A 1g )] and its fully deuterated analog [C 6 D 6 (X 1 A 1g )] was conducted at a collision energy of 58.1 kJ mol -1 . Our experimental data suggest the formation of the phenylacetylene-d 6 via indirect reactive scattering dynamics through a long-lived reaction intermediate; the reaction is initiated by a barrierless addition of the ethynyl-d 1 radical to benzene-d 6 . This initial collision complex was found to decompose via a tight exit transition state located about 42 kJ mol -1 above the separated products; here, the deuterium atom is ejected almost perpendicularly to the rotational plane of the decomposing intermediate and almost parallel to the total angular momentum vector. The overall experimental exoergicity of the reaction is shown to be 121 ( 10 kJ mol -1 ; this compares nicely with the computed reaction energy of -111 kJ mol -1 . Even though the experiment was conducted at a collisional energy higher than equivalent temperatures typically found in the atmosphere of Titan (94 K and higher), the reaction may proceed in Titan's atmosphere as it involves no entrance barrier, all transition states involved are below the energy of the separated reactants, and the reaction is exoergic. Further, the phenylacetylene was found to be the sole reaction product.

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“…Because of their low volatility, PAHs readily adsorb onto airborne particles or condense to initiate particle formation [8]. Condensed PAHs released into the atmosphere are susceptible either to photochemical reaction if exposed to sunlight or to thermal reaction with other pollutants [7].…”

Section: Introductionmentioning

confidence: 99%

Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene

Fioressi

Binning

Bacelo

2008

Chemical Physics Letters

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Absorption and fluorescence emission spectra of the polycyclic aromatic hydrocarbons benzo [a] pyrene (BaP) and benzo[e]pyrene (BeP) in solution and adsorbed on silica have been obtained and compared to examine the spectroscopic effects of clustering. Molecular mechanics calculations with the UFF potential were done to optimize monomer, dimer and trimer geometries, and energy differences were determined by MP2/6-31G* calculations. Fluorescence emission spectra of adsorbed BeP and BaP display a red shift that progresses with increased loading, and the two differ in their photodegradation kinetics. The experimental and theoretical results are found to be consistent.

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Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons

Cited by 1,139 publications

References 34 publications

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines

Crossed Molecular Beam Study on the Formation of Phenylacetylene and Its Relevance to Titan’s Atmosphere

Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene

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