Correlation of benzene production with soot yield measurements as determined from fuel pyrolyses

Kern, R. D.; Wu, C. H.; Yong, Jiang; Pamidimukkala, K. M.; Singh, Hari Ji

doi:10.1021/ef00010a011

Cited by 32 publications

(23 citation statements)

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“…Although comparably little is understood of larger PAH and soot formation in combustion, correlations of sooting with benzene concentration have been reported. 6, 38 The 1PPR may therefore be considered a potentially important intermediate connecting benzene to larger PAHs, since the present study reveals that the radical exists in the benzene discharge with a high concentration. A chemical model including the phenylpropargyls might provide insight into PAH and soot formation in combustion.…”

Section: Assignment Of the Lif Spectrummentioning

confidence: 69%

Spectroscopic Observation of the Resonance-Stabilized 1-Phenylpropargyl Radical

et al. 2008

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The gas-phase laser-induced fluorescence (LIF) spectrum of a 1-phenylpropargyl radical has been identified in the region 20,800-22,000 cm(-1) in a free jet. The radical was produced from discharges of hydrocarbons including benzene. Disregarding C2, C3, and CH, this radical appears as the most strongly fluorescing product in a visible wavelength two-dimensional fluorescence excitation-emission spectrum of a jet-cooled benzene discharge. The structure of the carrier was elucidated by measurement of a matching resonant two-color two-photon ionization spectrum at m/z = 115 and density functional theory. The assignment was proven conclusively by observation of the same excitation spectrum from a low-current discharge of 3-phenyl-1-propyne. The apparent great abundance of the 1-phenylpropargyl radical in discharges of benzene and, more importantly, 1-hexyne may further underpin the proposed importance of the propargyl radical in the formation of complex hydrocarbons in combustion and circumstellar environments.

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Section: Assignment Of the Lif Spectrummentioning

confidence: 69%

Spectroscopic Observation of the Resonance-Stabilized 1-Phenylpropargyl Radical

et al. 2008

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“…The reaction of methylidyne radicals with acetylene, CH-(X 2 Π) + C 2 H 2 , plays an important role in many chemical reaction mechanisms, such as the formation of PAH and soot precursors in hydrocarbon combustion [1][2][3][4] and the formation of small hydrocarbons in the interstellar medium. 5,6 The overall rate constant of the CH + C 2 H 2 reaction has been measured experimentally (see Table 1) for pressures up to 400 Torr, at temperatures ranging from 170 to 700 K. The results indicate that this reaction is very fast indeed, with a rate constant approaching the collision limit.…”

Section: Introductionmentioning

confidence: 99%

Detailed Microvariational RRKM Master Equation Analysis of the Product Distribution of the C₂H₂ + CH(X²Π) Reaction over Extended Temperature and Pressure Ranges

Vereecken

Peeters

1999

J. Phys. Chem. A

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We present a detailed microvariational RRKM Master Equation analysis of the CH(X 2 Π) + C 2 H 2 reaction products distribution, based on an earlier quantum chemical characterization of the accessible potential energy surface. This is the first time that the pressure and temperature dependence of the product distribution has been analyzed and discussed. Also, an extensive error analysis is performed, aiming to quantify the confidence region for the predicted product distribution as a function of temperature and pressure. The results indicate that for pressures up to several atmospheres, H + triplet prop-2-enylidene (HCCCH) and H + singlet cyclopropenylidene (cyc-C 3 H 2 ) are the main reaction products, with smaller contributions from C 3 H + H 2 formation. Typical net yields are 90% HCCCH, 7% cyc-C 3 H 2 at 300 K and 82% HCCCH, 11% cyc-C 3 H 2 at 2000 K, for pressures from 0 to 5 atm. Substantial stabilization of 2-propynyl radicals (H 2 CCCH) occurs only at higher pressures in excess of 10 atm of air. Our results disagree with another recent theoretical study, which did not consider several of the most important entrance and exit channels.

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“…Gốc propargyl (C3H3) được xác định có liên quan đến quá trình đốt cháy cũng như nhiệt phân [1][2][3][4][5]. Nó được tạo ra khi các phân tử hữu cơ bị phân cắt thành các phần tử nhỏ do quá trình oxy hóa hoặc nhiệt độ [6,7]. Ngoài ra, gốc C3H3 có thể được tạo ra bởi phản ứng của ketenyl hoặc methylene với acetylene hoặc do quá trình phân tách nguyên tử H của propyne hoặc aliene [8][9][10].…”

Section: Mở đầU *unclassified

Study the Mechanism of Formation of Different Products of the Reaction Between Propargyl and Methyl Radicals

2021

JST: ETSD

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The mechanism of the reaction between propargyl radical (C3H3) and methyl radical (CH3) has been studied by the quantum chemical method using the M06-2X functional in conjunction with the aug-cc-pVTZ basis set. The potential energy surface (PES) for the C3H3 + CH3 system has been established. The calculated results indicate that the C3H3 + CH3 reaction has two main entrance channels leading to two stabilized intermediates, buta-1,2-diene and but-1-yne, which become the major intermediate products of the reaction system. From these two intermediate states, 19 different bimolecular products can be formed. For which, C2H2 + C2H4 is the most thermodynamically favorable product.

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Correlation of benzene production with soot yield measurements as determined from fuel pyrolyses

Cited by 32 publications

References 0 publications

Spectroscopic Observation of the Resonance-Stabilized 1-Phenylpropargyl Radical

Spectroscopic Observation of the Resonance-Stabilized 1-Phenylpropargyl Radical

Detailed Microvariational RRKM Master Equation Analysis of the Product Distribution of the C₂H₂ + CH(X²Π) Reaction over Extended Temperature and Pressure Ranges

Study the Mechanism of Formation of Different Products of the Reaction Between Propargyl and Methyl Radicals

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Correlation of benzene production with soot yield measurements as determined from fuel pyrolyses

Cited by 32 publications

References 0 publications

Spectroscopic Observation of the Resonance-Stabilized 1-Phenylpropargyl Radical

Spectroscopic Observation of the Resonance-Stabilized 1-Phenylpropargyl Radical

Detailed Microvariational RRKM Master Equation Analysis of the Product Distribution of the C2H2 + CH(X2Π) Reaction over Extended Temperature and Pressure Ranges

Study the Mechanism of Formation of Different Products of the Reaction Between Propargyl and Methyl Radicals

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Detailed Microvariational RRKM Master Equation Analysis of the Product Distribution of the C₂H₂ + CH(X²Π) Reaction over Extended Temperature and Pressure Ranges