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A comprehensive and compact n-heptane oxidation model derived using chemical lumping

Ahmed, Syed LU ; Mauss, Fabian LU ; Moréac, Gladys LU and Zeuch, T. (2007) In Physical Chemistry Chemical Physics 9(9). p.1107-1126
Abstract
A detailed reaction mechanism for n-heptane oxidation has been compiled and subsequently simplified. The model is based on a kinetic model for C1-C4 fuel oxidation of Hoyermann et al. [Phys. Chem. Chem. Phys., 2004, 6, 3824] and a detailed mechanism for n-heptane oxidation developed by Curran et al. [Combust. Flame, 1998, 114, 149]. The generated mechanism is kept compact by limiting the application of the low temperature oxidation pathways to the fuel molecule. The first reaction steps and the complex low temperature paths in the oxidation process have been simplified and reorganized by linear chemical lumping. The reported procedure allows a decrease in number of species and reactions with only a minor loss of model accuracy. The... (More)
A detailed reaction mechanism for n-heptane oxidation has been compiled and subsequently simplified. The model is based on a kinetic model for C1-C4 fuel oxidation of Hoyermann et al. [Phys. Chem. Chem. Phys., 2004, 6, 3824] and a detailed mechanism for n-heptane oxidation developed by Curran et al. [Combust. Flame, 1998, 114, 149]. The generated mechanism is kept compact by limiting the application of the low temperature oxidation pathways to the fuel molecule. The first reaction steps and the complex low temperature paths in the oxidation process have been simplified and reorganized by linear chemical lumping. The reported procedure allows a decrease in number of species and reactions with only a minor loss of model accuracy. The simplified model is of very compact size and gives an advantageous starting point for further model reduction. By this chemically lumped general mechanism without further adjustments the large set of experimental data for the high and low temperature oxidation ( ignition delay times, species concentration profiles, heat release and engine pressure profiles, flame speeds and flame structure data) for conditions ranging from very low to high temperatures (550-2500 K), very lean to extremely fuel rich (0.22 < phi < 3) mixtures and pressures between 1 and 42 bar is consistently described providing a basis for reliable predictions for future applications, (i) building reaction mechanisms for similar but chemically more complex fuels (e.g. iso-octane, n-decane,...) and (ii) calculating complex flow fields ("fluid dynamics'') after further simplification with advanced reduction tools. (Less)
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Contribution to journal
publication status
published
subject
keywords
REACTION-MECHANISM, HIGH-TEMPERATURE, KINETIC-DATA, COMBUSTION, HIGH-PRESSURE, GAS-PHASE, AB-INITIO, RATE CONSTANTS, SELF-IGNITION, ALKYL RADICALS, CHEMISTRY
in
Physical Chemistry Chemical Physics
volume
9
issue
9
pages
1107 - 1126
publisher
Royal Society of Chemistry
external identifiers
  • scopus:33847403204
ISSN
1463-9084
DOI
10.1039/b614712g
language
English
LU publication?
yes
id
7567bde8-bae3-474f-b103-bc173d1d02b7 (old id 1416110)
date added to LUP
2009-06-17 11:03:57
date last changed
2017-09-24 04:23:55
@article{7567bde8-bae3-474f-b103-bc173d1d02b7,
  abstract     = {A detailed reaction mechanism for n-heptane oxidation has been compiled and subsequently simplified. The model is based on a kinetic model for C1-C4 fuel oxidation of Hoyermann et al. [Phys. Chem. Chem. Phys., 2004, 6, 3824] and a detailed mechanism for n-heptane oxidation developed by Curran et al. [Combust. Flame, 1998, 114, 149]. The generated mechanism is kept compact by limiting the application of the low temperature oxidation pathways to the fuel molecule. The first reaction steps and the complex low temperature paths in the oxidation process have been simplified and reorganized by linear chemical lumping. The reported procedure allows a decrease in number of species and reactions with only a minor loss of model accuracy. The simplified model is of very compact size and gives an advantageous starting point for further model reduction. By this chemically lumped general mechanism without further adjustments the large set of experimental data for the high and low temperature oxidation ( ignition delay times, species concentration profiles, heat release and engine pressure profiles, flame speeds and flame structure data) for conditions ranging from very low to high temperatures (550-2500 K), very lean to extremely fuel rich (0.22 &lt; phi &lt; 3) mixtures and pressures between 1 and 42 bar is consistently described providing a basis for reliable predictions for future applications, (i) building reaction mechanisms for similar but chemically more complex fuels (e.g. iso-octane, n-decane,...) and (ii) calculating complex flow fields ("fluid dynamics'') after further simplification with advanced reduction tools.},
  author       = {Ahmed, Syed and Mauss, Fabian and Moréac, Gladys and Zeuch, T.},
  issn         = {1463-9084},
  keyword      = {REACTION-MECHANISM,HIGH-TEMPERATURE,KINETIC-DATA,COMBUSTION,HIGH-PRESSURE,GAS-PHASE,AB-INITIO,RATE CONSTANTS,SELF-IGNITION,ALKYL RADICALS,CHEMISTRY},
  language     = {eng},
  number       = {9},
  pages        = {1107--1126},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {A comprehensive and compact n-heptane oxidation model derived using chemical lumping},
  url          = {http://dx.doi.org/10.1039/b614712g},
  volume       = {9},
  year         = {2007},
}