Detailed mechanism generation. 2. Aldehydes, ketones, and olefins
(2004) In Journal of Chemical Information and Computer Sciences 44(4). p.1348-1357- Abstract
- Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely "first guesses" based on these specific reactions. The reaction classes in this paper... (More)
- Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely "first guesses" based on these specific reactions. The reaction classes in this paper supplement the reaction classes derived from accepted reaction types in the previous paper in this series. The purpose of this paper is to outline a complete (with very few exceptions) set of reaction classes which describe the C-5 and C-6 products of the low-temperature and cyclic ether path in the heptane and isooctane mechanisms. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/271684
- author
- Blurock, Edward LU
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Information and Computer Sciences
- volume
- 44
- issue
- 4
- pages
- 1348 - 1357
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000222950200018
- scopus:4043166212
- pmid:15272843
- ISSN
- 0095-2338
- DOI
- 10.1021/ci034153s
- language
- English
- LU publication?
- yes
- id
- bc640b1f-37df-499d-8b02-bc6f34119762 (old id 271684)
- date added to LUP
- 2016-04-01 11:59:34
- date last changed
- 2022-01-26 21:17:15
@article{bc640b1f-37df-499d-8b02-bc6f34119762,
abstract = {{Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely "first guesses" based on these specific reactions. The reaction classes in this paper supplement the reaction classes derived from accepted reaction types in the previous paper in this series. The purpose of this paper is to outline a complete (with very few exceptions) set of reaction classes which describe the C-5 and C-6 products of the low-temperature and cyclic ether path in the heptane and isooctane mechanisms.}},
author = {{Blurock, Edward}},
issn = {{0095-2338}},
language = {{eng}},
number = {{4}},
pages = {{1348--1357}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Chemical Information and Computer Sciences}},
title = {{Detailed mechanism generation. 2. Aldehydes, ketones, and olefins}},
url = {{http://dx.doi.org/10.1021/ci034153s}},
doi = {{10.1021/ci034153s}},
volume = {{44}},
year = {{2004}},
}