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A detailed chemical reaction mechanism for the oxidation of hydrocarbons and its application to the analysis of benzene formation in fuel-rich premixed laminar acetylene and propene flames

Hoyermann, K; Mauss, Fabian LU and Zeuch, T (2004) In Physical Chemistry Chemical Physics 6(14). p.3824-3835
Abstract
On the basis of existing detailed kinetic schemes a general and consistent mechanism of the oxidation of hydrocarbons and the formation of higher hydrocarbons was compiled for computational studies covering the characteristic properties of a wide range of combustion processes. Computed ignition delay times of hydrocarbon -oxygen mixtures (CH4-, C2H6-, C3H8-, n-C4H10-, CH4 + C2H6-, C2H4, C3H6-O-2) match the experimental values. The calculated absolute flame velocities of laminar premixed flames (CH4-, C2H6-, C3H8-, n-C4H10-, C2H4-, C3H6-, and C2H2-air) and the dependence on mixture strength agree with the latest experimental investigations reported in the literature. With the same model concentration profiles for major and intermediate... (More)
On the basis of existing detailed kinetic schemes a general and consistent mechanism of the oxidation of hydrocarbons and the formation of higher hydrocarbons was compiled for computational studies covering the characteristic properties of a wide range of combustion processes. Computed ignition delay times of hydrocarbon -oxygen mixtures (CH4-, C2H6-, C3H8-, n-C4H10-, CH4 + C2H6-, C2H4, C3H6-O-2) match the experimental values. The calculated absolute flame velocities of laminar premixed flames (CH4-, C2H6-, C3H8-, n-C4H10-, C2H4-, C3H6-, and C2H2-air) and the dependence on mixture strength agree with the latest experimental investigations reported in the literature. With the same model concentration profiles for major and intermediate species in fuel-rich, non-sooting, premixed C2H2-, C3H6- air flames and a mixed C2H2/C3H6 (1:1)-air flame at 50 mbar are predicted in good agreement with experimental data. An analysis of reaction pathways shows for all three flames that benzene formation can be described by propargyl combination. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
6
issue
14
pages
3824 - 3835
publisher
Royal Society of Chemistry
external identifiers
  • wos:000223472600006
  • scopus:4344577241
ISSN
1463-9084
DOI
10.1039/b404632c
language
English
LU publication?
yes
id
acd12831-7407-40c7-94b7-2a26929e4e66 (old id 269141)
date added to LUP
2007-08-02 15:45:48
date last changed
2017-06-18 04:30:26
@article{acd12831-7407-40c7-94b7-2a26929e4e66,
  abstract     = {On the basis of existing detailed kinetic schemes a general and consistent mechanism of the oxidation of hydrocarbons and the formation of higher hydrocarbons was compiled for computational studies covering the characteristic properties of a wide range of combustion processes. Computed ignition delay times of hydrocarbon -oxygen mixtures (CH4-, C2H6-, C3H8-, n-C4H10-, CH4 + C2H6-, C2H4, C3H6-O-2) match the experimental values. The calculated absolute flame velocities of laminar premixed flames (CH4-, C2H6-, C3H8-, n-C4H10-, C2H4-, C3H6-, and C2H2-air) and the dependence on mixture strength agree with the latest experimental investigations reported in the literature. With the same model concentration profiles for major and intermediate species in fuel-rich, non-sooting, premixed C2H2-, C3H6- air flames and a mixed C2H2/C3H6 (1:1)-air flame at 50 mbar are predicted in good agreement with experimental data. An analysis of reaction pathways shows for all three flames that benzene formation can be described by propargyl combination.},
  author       = {Hoyermann, K and Mauss, Fabian and Zeuch, T},
  issn         = {1463-9084},
  language     = {eng},
  number       = {14},
  pages        = {3824--3835},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {A detailed chemical reaction mechanism for the oxidation of hydrocarbons and its application to the analysis of benzene formation in fuel-rich premixed laminar acetylene and propene flames},
  url          = {http://dx.doi.org/10.1039/b404632c},
  volume       = {6},
  year         = {2004},
}