Download article

MSC2010 68R10

Software implementation of the algorithm for determining the kinetic equation of the chemical reaction

Z. A. Khamidullina1, A. S. Ismagilova2, S. I. Spivak3

AnnotationIn 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.
Keywordschemical reaction mechanism, route, Temkin's graph, kinetic equation, rate constant.

1Zul'fiya A. Khamidullina, Postgraduate Student, Department of Mathematical Modeling, Bashkirsky State University (32 Zaki Validi St., Ufa 450076, Russia), ORCID: http://orcid.org/0000-0002-7983-9663, shakirova111@mail.ru

2Albina S. Ismagilova, Associate Professor, Department of Mathematical Modeling, Bashkirsky State University (32 Zaki Validi St., Ufa 450076, Russia), Dr.Sci. (Physics and Mathematics), ORCID: http://orcid.org/0000-0002-8539-5974, ismagilovaas@rambler.ru

3Semen I. Spivak, Head of Department of Mathematical Modeling, Bashkirsky State University (32 Zaki Validi St., Ufa 450076, Russia), Dr.Sci. (Physics and Mathematics), ORCID: http://orcid.org/0000-0002-0911-7446, semen.spivak@mail.ru

Citation: Z. A. Khamidullina, A. S. Ismagilova, S. I. Spivak, "[Software implementation of the algorithm for determining the kinetic equation of the chemical reaction]", Zhurnal Srednevolzhskogo matematicheskogo obshchestva,20:1 (2018) 96–102 (In Russian)

DOI 10.15507/2079-6900.20.201801.96-102