Advanced

Analysis of Important Chemical Pathways of n-Heptane Combustion in Small Skeletal Mechanisms

Pichler, C. LU and Nilsson, E. J.K. LU (2020) In Energy and Fuels 34(1). p.758-768
Abstract

Reduced mechanisms for n-heptane combustion have been constructed using the novel ACR method, with the complex mechanism from CRECK, including low-temperature chemistry, as a starting point. Tailored mechanisms for each part of the combustion process, ignition, flame propagation, and extinction, were created to identify differences and common trends in mechanism composition. The simulations were carried out for n-heptane/air mixtures for zero-dimensional homogenous reactors, one-dimensional freely propagating flames, and counter-flow diffusion flames at temperature, pressure, and equivalence ratio conditions relevant to engine combustion. The smallest mechanism, 28 species, only targets laminar burning velocity, while the largest... (More)

Reduced mechanisms for n-heptane combustion have been constructed using the novel ACR method, with the complex mechanism from CRECK, including low-temperature chemistry, as a starting point. Tailored mechanisms for each part of the combustion process, ignition, flame propagation, and extinction, were created to identify differences and common trends in mechanism composition. The simulations were carried out for n-heptane/air mixtures for zero-dimensional homogenous reactors, one-dimensional freely propagating flames, and counter-flow diffusion flames at temperature, pressure, and equivalence ratio conditions relevant to engine combustion. The smallest mechanism, 28 species, only targets laminar burning velocity, while the largest single-property mechanism is for ignition over a wide temperature range, with 48 species. A compound mechanism covering all conditions consists of 65 species, this mechanism includes reaction paths describing important subchemistries like the peroxyl radical chemistry governing low-temperature ignition and the C/H/O chemistry of importance to flame propagation. Compared to the CRECK mechanism, all the reduced mechanisms have fewer than 2% of the number of reactions.

(Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Energy and Fuels
volume
34
issue
1
pages
758 - 768
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85078405405
ISSN
0887-0624
DOI
10.1021/acs.energyfuels.9b03263
language
English
LU publication?
yes
id
653a03b3-2a91-4640-b182-1190ea118514
date added to LUP
2020-02-10 09:53:50
date last changed
2020-02-12 10:21:14
@article{653a03b3-2a91-4640-b182-1190ea118514,
  abstract     = {<p>Reduced mechanisms for n-heptane combustion have been constructed using the novel ACR method, with the complex mechanism from CRECK, including low-temperature chemistry, as a starting point. Tailored mechanisms for each part of the combustion process, ignition, flame propagation, and extinction, were created to identify differences and common trends in mechanism composition. The simulations were carried out for n-heptane/air mixtures for zero-dimensional homogenous reactors, one-dimensional freely propagating flames, and counter-flow diffusion flames at temperature, pressure, and equivalence ratio conditions relevant to engine combustion. The smallest mechanism, 28 species, only targets laminar burning velocity, while the largest single-property mechanism is for ignition over a wide temperature range, with 48 species. A compound mechanism covering all conditions consists of 65 species, this mechanism includes reaction paths describing important subchemistries like the peroxyl radical chemistry governing low-temperature ignition and the C/H/O chemistry of importance to flame propagation. Compared to the CRECK mechanism, all the reduced mechanisms have fewer than 2% of the number of reactions.</p>},
  author       = {Pichler, C. and Nilsson, E. J.K.},
  issn         = {0887-0624},
  language     = {eng},
  number       = {1},
  pages        = {758--768},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Energy and Fuels},
  title        = {Analysis of Important Chemical Pathways of n-Heptane Combustion in Small Skeletal Mechanisms},
  url          = {http://dx.doi.org/10.1021/acs.energyfuels.9b03263},
  doi          = {10.1021/acs.energyfuels.9b03263},
  volume       = {34},
  year         = {2020},
}