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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Publication Details

Journal
Springer Link (Chiba Institute of Technology)
Published
2025-05-16
DOI
https://doi.org/10.1051/e3sconf/202562702005/pdf
Primary Topic
Advanced Computational Techniques in Science and Engineering
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

Fayruza Ziganshina, Aleksandr Terekhov, Aydar Galimov, Svetlana Mavlyutova et al.
Springer Link (Chiba Institute of Technology)
Advanced Computational Techniques in Science and Engineering
article

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

Fayruza Ziganshina, Aleksandr Terekhov, Aydar Galimov, Svetlana Mavlyutova, Federico Huaman de los Eros, Ilya Bespalov
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.

Springer Link (Chiba Institute of Technology)
Openalex Percentile: Top 16%
Advanced Computational Techniques in Science and Engineering
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