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Automatic generation of a detailed mechanism for the oxidation of n-decane

Moréac, Gladys LU ; Blurock, Edward LU and Mauss, Fabian LU (2006) In Combustion Science and Technology 178(10-11). p.2025-2038
Abstract
A single detailed kinetic mechanism for the oxidation and combustion of n-decane and n-heptane has been written by means of an automatic mechanism generator ( REACTION) developed in our laboratory. It shows a good prediction of the ignition delay time versus temperature for the oxidation of n-decane at 13 and 50 bar and n-heptane at 13 and 40 bar for different equivalence ratios. The n-decane/n-heptane mechanism consists of a validated and recently published O-2=H-2=C-1-C-4 mechanism produced manually and a generated C-5-C-10 set of sub-mechanisms. The mechanism includes a complete description of both n-decane and n-heptane chemistry. This mechanism has a reasonable size, 506 species and 3684 reactions, but nevertheless it has an extensive... (More)
A single detailed kinetic mechanism for the oxidation and combustion of n-decane and n-heptane has been written by means of an automatic mechanism generator ( REACTION) developed in our laboratory. It shows a good prediction of the ignition delay time versus temperature for the oxidation of n-decane at 13 and 50 bar and n-heptane at 13 and 40 bar for different equivalence ratios. The n-decane/n-heptane mechanism consists of a validated and recently published O-2=H-2=C-1-C-4 mechanism produced manually and a generated C-5-C-10 set of sub-mechanisms. The mechanism includes a complete description of both n-decane and n-heptane chemistry. This mechanism has a reasonable size, 506 species and 3684 reactions, but nevertheless it has an extensive range of chemistry. This paper represents not only the validation of a specific mechanism but also a validation of the rate constants of the reaction classes used to model the oxidation of alkanes at low and high temperature. (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
n-heptane, n-decane, mechanism, combustion, kinetics, oxidation
in
Combustion Science and Technology
volume
178
issue
10-11
pages
2025 - 2038
publisher
Taylor & Francis
external identifiers
  • wos:000239921700015
  • scopus:33750325157
ISSN
1563-521X
DOI
10.1080/00102200600793262
language
English
LU publication?
yes
id
a37673ba-ebfc-4121-be76-88eaae91c82c (old id 397525)
date added to LUP
2016-04-01 12:01:16
date last changed
2021-07-13 05:16:16
@article{a37673ba-ebfc-4121-be76-88eaae91c82c,
  abstract     = {A single detailed kinetic mechanism for the oxidation and combustion of n-decane and n-heptane has been written by means of an automatic mechanism generator ( REACTION) developed in our laboratory. It shows a good prediction of the ignition delay time versus temperature for the oxidation of n-decane at 13 and 50 bar and n-heptane at 13 and 40 bar for different equivalence ratios. The n-decane/n-heptane mechanism consists of a validated and recently published O-2=H-2=C-1-C-4 mechanism produced manually and a generated C-5-C-10 set of sub-mechanisms. The mechanism includes a complete description of both n-decane and n-heptane chemistry. This mechanism has a reasonable size, 506 species and 3684 reactions, but nevertheless it has an extensive range of chemistry. This paper represents not only the validation of a specific mechanism but also a validation of the rate constants of the reaction classes used to model the oxidation of alkanes at low and high temperature.},
  author       = {Moréac, Gladys and Blurock, Edward and Mauss, Fabian},
  issn         = {1563-521X},
  language     = {eng},
  number       = {10-11},
  pages        = {2025--2038},
  publisher    = {Taylor & Francis},
  series       = {Combustion Science and Technology},
  title        = {Automatic generation of a detailed mechanism for the oxidation of n-decane},
  url          = {http://dx.doi.org/10.1080/00102200600793262},
  doi          = {10.1080/00102200600793262},
  volume       = {178},
  year         = {2006},
}