Mathematical support for solving the direct problem of chemical kinetics to clarify the main patterns of pollutant emissions

Determination of kinetic parameters and obtaining the dependence of concentrations of substances on time is the main stage in the construction of a kinetic model. The mathematically constructed model is presented in the form of systems of differential equations. At this stage, they usually deal with two types of tasks, which are called forward and reverse. This paper presents algorithms for solving an arbitrary direct problem of chemical kinetics. As a method for solving systems of differential equations, the Rosenbrock type method is considered. The advantage of this work is to describe the solution of the direct problem for an arbitrary kinetic scheme. The input data for the program is a kinetic scheme, the output is a constructed mathematical model and the found parameters. The purpose of creating a program: finding parameters, that is, solving arbitrary found systems of differential equations based on kinetic schemes. This article describes the construction of algorithms for solving systems of homogeneous differential equations based on the methods described above.

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Journal
E3S Web of Conferences
Published
2025-01-01
DOI
https://doi.org/10.1051/e3sconf/202562702005
Primary Topic
Atmospheric chemistry and aerosols
Type
article
Field-Weighted Citation Impact
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article

Mathematical support for solving the direct problem of chemical kinetics to clarify the main patterns of pollutant emissions

Svetlana Mavlyutova, I. D. Bespalov, A. S. Terekhov, Albert Galimov et al.
E3S Web of Conferences
Atmospheric chemistry and aerosols
article

Mathematical support for solving the direct problem of chemical kinetics to clarify the main patterns of pollutant emissions

Svetlana Mavlyutova, I. D. Bespalov, A. S. Terekhov, Albert Galimov, Federico Huaman de los Eros, Fayruza Ziganshina
article en

Abstract

Determination of kinetic parameters and obtaining the dependence of concentrations of substances on time is the main stage in the construction of a kinetic model. The mathematically constructed model is presented in the form of systems of differential equations. At this stage, they usually deal with two types of tasks, which are called forward and reverse. This paper presents algorithms for solving an arbitrary direct problem of chemical kinetics. As a method for solving systems of differential equations, the Rosenbrock type method is considered. The advantage of this work is to describe the solution of the direct problem for an arbitrary kinetic scheme. The input data for the program is a kinetic scheme, the output is a constructed mathematical model and the found parameters. The purpose of creating a program: finding parameters, that is, solving arbitrary found systems of differential equations based on kinetic schemes. This article describes the construction of algorithms for solving systems of homogeneous differential equations based on the methods described above.

E3S Web of ConferencesVol. 627
Ufa State Petroleum Technological University (RU)
Openalex Percentile: Top 85%
Atmospheric chemistry and aerosols
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Mathematical support for solving the direct problem of chemical kinetics to clarify the main patterns of pollutant emissions — Svetlana Mavlyutova, I. D. Bespalov, et al. · E3S Web of Conferences (2025) | TGRS Research Map | TGRS