A quantum chemistry study of the formation of PAH and soot precursors through butadiene reactions

被引：11

作者：

Cavallotti, C ^{[1
]}

Fascella, S ^{[1
]}

Rota, R ^{[1
]}

Carrà, S ^{[1
]}

机构：

[1] Politecn Milan, Dipartimento Chim Mat & Ingn Chim G Natta, CIIRCO, I-20133 Milan, Italy

来源：

COMBUSTION SCIENCE AND TECHNOLOGY | 2004年 / 176卷 / 5-6期

关键词：

polyaromatic hydrocarbons; soot; quantum chemistry;

D O I：

10.1080/00102200490428026

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Density functional theory was used to investigate the kinetics of the reaction of addition Of C2H3 and C6H5 to 1,3-C4H6. Kinetic constants for each elementary reaction involved in the reactive processes were calculated at the B3LYP/6-31g(d,p) level with conventional transition state theory, while overall rate constants for the formation of the different products were determined with Quantum Rice Ramsperger Kassel theory. The main result of this study is that, once provided a significant amount of 1,3-C4H6 in the flame environment (such as in butadiene flames), a significant contribution to the rate of formation of benzene, cyclopentadiene, and naphthalene can be ascribed to the investigated reactions.

引用

页码：705 / 720

页数：16

共 16 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] Quantum chemistry computation of rate constants for reactions involved in the first aromatic ring formation [J].

Cavallotti, C ;

Rota, R ;

Carrà, S .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (34) :7769-7778

[3] FORMATION MECHANISMS OF AROMATIC-COMPOUNDS IN ALIPHATIC FLAMES [J].

COLE, JA ;

BITTNER, JD ;

LONGWELL, JP ;

HOWARD, JB .

COMBUSTION AND FLAME, 1984, 56 (01) :51-70

[4] On the relevance of surface growth in soot formation in premixed flames [J].

D'Alessio, A ;

D'Anna, A ;

Minutolo, P ;

Sgro, LA ;

Violi, A .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2000, 28 :2547-2554

[5] PREDICTIONS OF PRESSURE AND TEMPERATURE EFFECTS UPON RADICAL-ADDITION AND RECOMBINATION REACTIONS [J].

DEAN, AM .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (21) :4600-4608

[6]

DENTE M, 1983, THEORY IND PRACTICE, P133

[7]

Frisch M.J., 1998, GAUSSIAN98 REVISION

[8] The kinetic modeling of soot precursors in a butadiene flame [J].

Goldaniga, A ;

Faravelli, T ;

Ranzi, E .

COMBUSTION AND FLAME, 2000, 122 (03) :350-358

[9] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[10]

Lindstedt RP, 1996, TWENTY-SIXTH SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, VOLS 1 AND 2, P703

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