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- Title
The comparison of detailed chemical kinetic mechanisms; forward versus reverse rates with CHEMRev.
- Authors
Rolland, Sébastien; Simmie, John M.
- Abstract
The computation of the reverse rate of an elementary reaction given the forward rate and requisite thermodynamic data is well established. Nevertheless the procedure is extremely laborious and error prone, in particular, when large numbers of such calculations must be performed and the results fitted to traditional or extended forms of the Arrhenius rate constant equation. We have developed a software application, CHEMRev, which automatically performs such computations for Chemkin-style reaction mechanisms. © 2005 Wiley Periodicals, Inc. Int J Chem Kinet 37: 119–125, 2005
- Subjects
CHEMICAL reactions; THERMODYNAMICS; ARRHENIUS equation; APPLICATION software; REACTION mechanisms (Chemistry)
- Publication
International Journal of Chemical Kinetics, 2005, Vol 37, Issue 3, p119
- ISSN
0538-8066
- Publication type
Article
- DOI
10.1002/kin.20049