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Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways

Mersin, Ismail Emre LU ; Blurock, Edward; Soyhan, Hakan S. and Konnov, Alexander LU (2014) In Fuel 115. p.132-144
Abstract
In this paper, the automatically generated mechanism for hexadecane with both high and low temperature chemistry included is compared to a systematically generated mechanism by hand. In contrast to other systems for automatic generation, the REACTION system uses pathways to organize the application of reaction classes. A pathway is a sequence of reaction classes where only those species produced by the previous step of the pathway are used in the current step of the pathway. This "controlled" generation process not only mimics what is done by hand, but also helps to limit the size of the generated mechanisms. Both systematic reaction by reaction comparisons and numerical simulation (zero-dimensional constant volume) comparisons were done... (More)
In this paper, the automatically generated mechanism for hexadecane with both high and low temperature chemistry included is compared to a systematically generated mechanism by hand. In contrast to other systems for automatic generation, the REACTION system uses pathways to organize the application of reaction classes. A pathway is a sequence of reaction classes where only those species produced by the previous step of the pathway are used in the current step of the pathway. This "controlled" generation process not only mimics what is done by hand, but also helps to limit the size of the generated mechanisms. Both systematic reaction by reaction comparisons and numerical simulation (zero-dimensional constant volume) comparisons were done and the mechanisms were found to have minor differences. Both mechanisms used the same set of reaction classes to model the high and low temperature combustion chemistry of all n-alkanes up to hexadecane. In addition, a sensitivity analysis of all the reaction classes was performed. The generated mechanism has 2176 species and 7269 (reversible) reactions. (C) 2013 Elsevier Ltd. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Hexadecane, Detailed mechanism, Low temperature chemistry
in
Fuel
volume
115
pages
132 - 144
publisher
Elsevier
external identifiers
  • wos:000325647000017
  • scopus:84880881997
ISSN
1873-7153
DOI
10.1016/j.fuel.2013.06.055
language
English
LU publication?
yes
id
021d832a-fb98-4443-9c50-6ca07576973a (old id 4157870)
date added to LUP
2013-12-04 13:52:56
date last changed
2017-01-01 06:09:16
@article{021d832a-fb98-4443-9c50-6ca07576973a,
  abstract     = {In this paper, the automatically generated mechanism for hexadecane with both high and low temperature chemistry included is compared to a systematically generated mechanism by hand. In contrast to other systems for automatic generation, the REACTION system uses pathways to organize the application of reaction classes. A pathway is a sequence of reaction classes where only those species produced by the previous step of the pathway are used in the current step of the pathway. This "controlled" generation process not only mimics what is done by hand, but also helps to limit the size of the generated mechanisms. Both systematic reaction by reaction comparisons and numerical simulation (zero-dimensional constant volume) comparisons were done and the mechanisms were found to have minor differences. Both mechanisms used the same set of reaction classes to model the high and low temperature combustion chemistry of all n-alkanes up to hexadecane. In addition, a sensitivity analysis of all the reaction classes was performed. The generated mechanism has 2176 species and 7269 (reversible) reactions. (C) 2013 Elsevier Ltd. All rights reserved.},
  author       = {Mersin, Ismail Emre and Blurock, Edward and Soyhan, Hakan S. and Konnov, Alexander},
  issn         = {1873-7153},
  keyword      = {Hexadecane,Detailed mechanism,Low temperature chemistry},
  language     = {eng},
  pages        = {132--144},
  publisher    = {Elsevier},
  series       = {Fuel},
  title        = {Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways},
  url          = {http://dx.doi.org/10.1016/j.fuel.2013.06.055},
  volume       = {115},
  year         = {2014},
}