Geodesic
Software implementation of the algorithm for determining the kinetic equation of the chemical reaction
Žurnal Srednevolžskogo matematičeskogo obŝestva, Tome 20 (2018) no. 1, pp. 96-102

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In the present paper we study complex chemical reactions by methods of graph theory. A graph-theoretic algorithm for determining the kinetic equation of the chemical reaction mechanism is considered. The software for studying the mechanisms of chemical reactions, based on algorithms for finding the basic routes and recording the stationary velocity equation along these routes is developed. Kinetic equations of product formation by kinetic equations of routes were expressed. The method is based on Horiuti -Temkin's theory of quasistationary reactions. The program implements a graph-theoretic interpretation of the mechanisms of complex chemical reactions for the construction of stationary kinetic models of catalytic reactions linear with respect to intermediate substances. The obtained kinetic equations for individual components are used to study the mechanisms of chemical reactions. Program is tested on the example of the mechanism of methane vapor conversion on a nickel catalyst.
Keywords: chemical reaction mechanism, Temkin's graph, kinetic equation
Mots-clés : route, rate constant. 
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     title = {Software implementation of the algorithm for determining the kinetic equation of the chemical reaction},
     journal = {\v{Z}urnal Srednevol\v{z}skogo matemati\v{c}eskogo ob\^{s}estva},
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     url = {http://geodesic.mathdoc.fr/item/SVMO_2018_20_1_a9/}
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Z. A. Khamidullina; A. S. Ismagilova; S. I. Spivak. Software implementation of the algorithm for determining the kinetic equation of the chemical reaction. Žurnal Srednevolžskogo matematičeskogo obŝestva, Tome 20 (2018) no. 1, pp. 96-102. http://geodesic.mathdoc.fr/item/SVMO_2018_20_1_a9/