Advanced

Detailed mechanism generation. 1. Generalized reactive properties as reaction class substructures

Blurock, Edward LU (2004) In Journal of Chemical Information and Computer Sciences1975-01-01+01:002005-01-01+01:00 44(4). p.1336-1347
Abstract
This paper, the first in a series on the automatic generation of detailed hydrocarbon mechanisms for hydrocarbons, describes how generalized reaction types, specifically the 25 types outlined by Curran et al. for heptane and isooctane combustion, can be translated into general reaction classes. Each type description from Curran et al. ranges from specific, such as differentiating among 1degrees, 2degrees, and 3degrees centers, to nonspecific such as specifying intermediate specific as "products". In the latter case, additional interpretation of the reaction type must be extrapolated from other sources. The types are translated to the substructure "patterns" representing reaction classes. The success of fully translating all the rate and... (More)
This paper, the first in a series on the automatic generation of detailed hydrocarbon mechanisms for hydrocarbons, describes how generalized reaction types, specifically the 25 types outlined by Curran et al. for heptane and isooctane combustion, can be translated into general reaction classes. Each type description from Curran et al. ranges from specific, such as differentiating among 1degrees, 2degrees, and 3degrees centers, to nonspecific such as specifying intermediate specific as "products". In the latter case, additional interpretation of the reaction type must be extrapolated from other sources. The types are translated to the substructure "patterns" representing reaction classes. The success of fully translating all the rate and structural information described in these reaction types as they are defined in the literature demonstrates the power of the approach used here. A comparison of the generated reactions using these 25 types with that of a hand-produced heptane mechanism showed that, aside from well-defined exceptions, the set of reactions were almost identical. Often just the elimination of selected species (and sometimes reactions) was enough to make them identical. A notable exception was the use of lumped species in the hand-produced mechanism. The purpose of this paper is to show that an established set of reaction type descriptions can be translated to reaction classes suitable for automatic mechanism generation. A further goal of this paper is to show that these classes can be used to generate a detailed mechanism that mimics a hand produced one. (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
Journal of Chemical Information and Computer Sciences1975-01-01+01:002005-01-01+01:00
volume
44
issue
4
pages
1336 - 1347
publisher
The American Chemical Society
external identifiers
  • wos:000222950200017
  • scopus:4043091313
ISSN
0095-2338
DOI
10.1021/ci0341518
language
English
LU publication?
yes
id
3a138173-5778-4615-a193-c0fdf4e4dbe5 (old id 271682)
date added to LUP
2007-10-17 09:57:41
date last changed
2017-11-30 11:26:18
@article{3a138173-5778-4615-a193-c0fdf4e4dbe5,
  abstract     = {This paper, the first in a series on the automatic generation of detailed hydrocarbon mechanisms for hydrocarbons, describes how generalized reaction types, specifically the 25 types outlined by Curran et al. for heptane and isooctane combustion, can be translated into general reaction classes. Each type description from Curran et al. ranges from specific, such as differentiating among 1degrees, 2degrees, and 3degrees centers, to nonspecific such as specifying intermediate specific as "products". In the latter case, additional interpretation of the reaction type must be extrapolated from other sources. The types are translated to the substructure "patterns" representing reaction classes. The success of fully translating all the rate and structural information described in these reaction types as they are defined in the literature demonstrates the power of the approach used here. A comparison of the generated reactions using these 25 types with that of a hand-produced heptane mechanism showed that, aside from well-defined exceptions, the set of reactions were almost identical. Often just the elimination of selected species (and sometimes reactions) was enough to make them identical. A notable exception was the use of lumped species in the hand-produced mechanism. The purpose of this paper is to show that an established set of reaction type descriptions can be translated to reaction classes suitable for automatic mechanism generation. A further goal of this paper is to show that these classes can be used to generate a detailed mechanism that mimics a hand produced one.},
  author       = {Blurock, Edward},
  issn         = {0095-2338},
  language     = {eng},
  number       = {4},
  pages        = {1336--1347},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Information and Computer Sciences1975-01-01+01:002005-01-01+01:00},
  title        = {Detailed mechanism generation. 1. Generalized reactive properties as reaction class substructures},
  url          = {http://dx.doi.org/10.1021/ci0341518},
  volume       = {44},
  year         = {2004},
}