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Development mathematical support and software for chemical processes simulation

TitleDevelopment mathematical support and software for chemical processes simulation
AuthorsA. S. Ismagilova1, S. I. Spivak1
1Bashkirsky State University
AnnotationIn this paper, we describe the mathematical problem and software for determining the basis of routes and the corresponding summary equations, which is the basis of the decomposition technique of schemes for complex chemical reactions. The relations of the structure of a complex chemical reaction graph with the basis of routes and the corresponding summary equations are described. The description of the mathematical problem and software for determining the basis of key substances and recording of concentrations of the reagents through the concentration of key substances. The connection between the structure of the graph of the conservation law of the amount of a substance with the basis of key substances and the concentrations of participants in the reaction is established.
Keywordscomplex chemical reaction graph, basis of routes, the graph of the conservation law of the amount of a substance, the basis of key substances
CitationIsmagilova A. S., Spivak S. I. ''Development mathematical support and software for chemical processes simulation '' [Electronic resource]. Proceedings of the XIII International scientific conference ''Differential equations and their applications in mathematical modeling''. (Saransk, July 12-16, 2017). Saransk: SVMO Publ, 2017. - pp. 32-40. Available at: http://conf.svmo.ru/files/deamm2017/papers/paper05.pdf. - Date of access: 10.12.2019.