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Solution of inverse problem of chemical kinetics of synthesis reaction benzylidenebenzylamine

A. A. Мазитов1, A. G. Osipova2, I. V. Akhmetov3, I. M. Gubaydullin4

AnnotationIn the paper a new mathematical model of reaction of benzilidenbenzilamine synthesis is constructed. Basing on the model direct and inverse problems of chemical kinetics are solved. Fourth order Rosenbrock method is used for directional solution of direct problem and coordinate-wise descent method is used to solve the inverse problem. The paper presents experimental data such as reagent concentrations versus time for the initial reaction. Kinetic rate constants for individual reaction steps, obtained by chemists experimenters, are presented, too. The results of problems’ solution are listed in tabular form. Structure and objectives of the information and computer analysis system which was used to maintain the calculations are also described.
Keywordsbenzylidenebenzylamine, stiff system, kinetic model, Rosenbrock method, direct and inverse problems of chemical kinetics, coordinate-wise descent method, information and computational analysis system

1BSc student, Ufa State Petroleum Technological University, Ufa; mazitov.ainur13@gmail.com

2MSc student, Ufa State Petroleum Technological University, Ufa; anna.osipova@gmail.com

3Acting head of Informatics Department, Ufa State Petroleum Technological University, Ufa; ilnurakhmetov@gmail.com

4Senior Researcher of Mathematical Chemistry Laboratory, Institute of Petrochemistry and Catalysis of Russian Academy of Sciences, Ufa; professor of Petroleum and Gas Technology Department, Ufa State Petroleum Technological University, Ufa; irekmars@mail.ru

Citation: A. A. Мазитов, A. G. Osipova, I. V. Akhmetov, I. M. Gubaydullin, "[Solution of inverse problem of chemical kinetics of synthesis reaction benzylidenebenzylamine]", Zhurnal Srednevolzhskogo matematicheskogo obshchestva,18:3 (2016) 145–152 (In Russian)