Modelling of a fuel-rich premixed propene–oxygen–argon flame and comparison with experiments

Literature Information

Publication Date 2000-10-06
DOI 10.1039/B005252N
Impact Factor 3.676
Authors

H. Böhm, A. Lamprecht, B. Atakan, K. Kohse-Höinghaus


View Original

Abstract

The chemical structure of a fuel-rich, non-sooting (C:O = 0.773) premixed propene–oxygen–argon flame at 50 mbar was studied and compared with experimental results. The chemical kinetic pathways leading to polycyclic aromatic hydrocarbons (PAHs) are identified. The reaction pathway for aromatic growth includes successive growth by small hydrocarbons, combinative reaction sequences and the cyclopentadienyl pathway. Additionally, the influence of experimental errors of the temperature profile, used as an input for the calculations, on the computed species concentrations is demonstrated. The model shows satisfactory agreement with the measured results. Benzene was predicted to be formed primarily by the recombination of propargyl. It was found that the growth of aromatic compounds is caused mainly by the reaction of side-chains of the PAH with propargyl, the cyclopentadienyl pathway and combinative steps, whereas the H abstraction C2H2 addition channel cannot account for the early reaction steps of PAH growth in the flame investigated here.

Related Literature

Towards “designer” surfaces: functionalisation of self-assembled monolayer (SAM) on colloidal gold by alkene metathesis‡

Debasis Samanta, Nicolas Faure, Francis Rondelez, Amitabha Sarkar

2003-04-16 Communication

DOI: 10.1039/B300833A

Reversible C–C bond formation: solid state structure of the aldol-like addition product of adamantanone to a 1,5-diazapentadienyllithium, and its solution state retro-aldol dissociation

Lee-Jon Ball, Anthony P. Dickie, Francis S. Mair, David A. Middleton, Robin G. Pritchard

2003-02-19 Communication

DOI: 10.1039/B211745B

Decorating catalytic palladium nanoparticles on carbon nanotubes in supercritical carbon dioxide

Yuehe Lin, Chien M. Wai

2003-02-10 Communication

DOI: 10.1039/B211350C

Control of Al distribution in ZSM-5 by conditions of zeolite synthesis

2003-04-23 Communication

DOI: 10.1039/B301634J

Novel and efficient chiral sulfideoxathiane ligands for palladium-catalyzed asymmetric allylic alkylation

Yuko Okuyama, Hiroto Nakano, Kouichi Takahashi, Hiroshi Hongo, Chizuko Kabuto

2003-01-17 Communication

DOI: 10.1039/B211031H

Facile fabrication of polypyrrolenanotubes using reverse microemulsion polymerization

Jyongsik Jang, Hyeonseok Yoon

2003-02-12 Communication

DOI: 10.1039/B211716A

Yttrium alkyl complexes with a sterically demanding benzamidinate ligand: synthesis, structure and catalytic ethene polymerisation

Sergio Bambirra, Daan van Leusen, Auke Meetsma, Bart Hessen, Jan H. Teuben

2003-01-17 Communication

DOI: 10.1039/B208502J

Cooperative effects in the complexation of anions and Lewis bases by a heteronuclear bifunctional Lewis acid

James D. Hoefelmeyer, François P. Gabbaï

2003-02-14 Communication

DOI: 10.1039/B212127A

Thiation of 2′-deoxy-5,6-dihydropyrimidine nucleosides with Lawesson’s reagent: Characterisation of oxathiaphosphepane intermediates

Frédéric Peyrane, Jean-Louis Fourrey, Pascale Clivio

2003-02-21 Communication

DOI: 10.1039/B211405D

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.