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Structural analysis of combustion mechanisms

János Tóth
Organization: Budapest University of Technology and Economics
Department: Mathematical Institute
A.L. Nagy
Organization: Department of Stochastics, Budapest University of Technology and Economics
István Gyula Zsély
Organization: Laboratory for Chemical Kinetics of the Department of Physical Chemistry, Eötvös Loránd University
Journal / Anthology

Journal of Mathematical Chemistry
Year: 2015
Volume: 53
Page range: 86–110

Thirty-nine detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package published earlier. Ourmethods involved mainly structural and graph theoretical approaches as well as techniques which are related to the time evolution of the considered mechanisms. Our investigations support the view that the hydrogen mechanisms tend to take on a final form in these days. CO combustion mechanisms, however, showed a larger variety both in species and in reaction steps. There exist only a few mechanisms directly developed to describe methanol combustion (mechanisms developed for other purposes may contain a submechanism formethanol combustion); the big differences between them shows that the modeling community is only at the very beginning of exploring this process. Most of our results do not depend on the choice of reaction rate coefficients, the methods only use the underlying sets of reaction steps, hence they are robust and general. These investigations can be used before or in parallel with usual numerical investigations, such as pathway analysis, sensitivity analysis, parameter estimation or simulation. The package and the methods may be useful for automatic mechanism generations, testing, comparing and reduction of mechanisms as well, especially in the case of large systems.

*Science > Chemistry