NDLI: Structural analysis of combustion mechanisms

Content Provider	Springer Nature Link
Author	Nagy, Attila László Zsély, István Gyula Tóth, Jás
Copyright Year	2014
Abstract	Thirty-nine detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package published earlier. Our methods 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 for methanol 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.
Ending Page	110
Page Count	25
Starting Page	86
File Format	PDF
ISSN	02599791
e-ISSN	15728897
Journal	Journal of Mathematical Chemistry
Issue Number	1
Volume Number	53
Language	English
Publisher	Springer International Publishing
Publisher Date	2014-09-28
Publisher Place	Cham
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Theoretical and Computational Chemistry Physical Chemistry Molecular structure (graph-theoretic methods, methods of differential topology, etc.) Chemical kinetics Mathematica Combustion Mathematical modeling Graphs of reactions Math. Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

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