NUMERICAL ALGORITHM FOR FINDING OPTIMAL INITIAL CONCENTRATIONS OF CHEMICAL REACTIONS

Svetlana Mustafina; Andrey Antipin Andrey; Evgenia  Antipina; Sofia Mustafina Mustafina; Elena  Odinokova; Larisa  Tuchkina; Konstantin Kolyazov Kolyazov

doi:10.31436/iiumej.v21i1.1180

Authors

Svetlana Mustafina Bashkir State University - Sterlitamak Branch https://orcid.org/0000-0002-6363-1665
Andrey Antipin Bashkir State University https://orcid.org/0000-0002-9151-4167
Evgenia Antipina Bashkir State University https://orcid.org/0000-0002-8458-9638
Sofia Mustafina Bashkir State University https://orcid.org/0000-0001-8036-3001
Elena Odinokova Moscow State University of Technologies and Management
Larisa Tuchkina Moscow State University of Technologies and Management
Konstantin Kolyazov Moscow State University of Technologies and Management

DOI:

https://doi.org/10.31436/iiumej.v21i1.1180

Keywords:

Chemical kinetics, Artificial immune systems, Initial concentration of substances

Abstract

This article is devoted to the problem of developing methods for mathematical modelling in the sphere of optimal planning in a chemical experiment. In the article, the problem of finding the optimal ratio for initial concentrations of substances is formulated in general terms and an algorithm for solving this problem is constructed basing on the method of artificial immune systems. The developed algorithm for finding the optimal initial concentrations of substances allows solving the problem of experiment planning in chemistry at the computational experiment stage. In this case, the solution of the optimization problem found with its help does not depend on the choice of the initial approximation. The algorithm was tested for the industrially meaningful process of benzilidenebenzilamine synthesis for which the optimum values of the initial concentrations were calculated in order to obtain maximum yield of the reaction product.

ABSTRAK: Artikel ini ditujukan untuk masalah mengembangkan kaedah pemodelan matematik dalam bidang perancangan optimum dalam percubaan kimia. Dalam artikel itu, masalah mencari nisbah optimum untuk konsentrasi awal bahan digubal secara umum dan algoritma untuk menyelesaikan masalah ini dibina berdasarkan kaedah sistem imun buatan. Algoritma yang dibangunkan untuk mencari kandungan konsentrasi awal yang optimum membolehkan menyelesaikan masalah perancangan percubaan dalam kimia pada peringkat percubaan pengkomputeran. Dalam kes ini, penyelesaian masalah pengoptimuman yang didapati dengan bantuannya tidak bergantung pada pilihan permulaan awal. Algoritma ini telah diuji untuk proses sintesis benzilidenebenzilamin yang bermakna industri yang mana nilai-nilai optimum kepekatan awal dikira untuk mendapatkan hasil maksimum produk reaksin.

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Author Biographies

Svetlana Mustafina, Bashkir State University - Sterlitamak Branch

Faculty of Mathematics and Information Technology, Department of Mathematical Modeling, Doctor of Physical and Mathematical Sciences, Professor, Dean of the Faculty

Andrey Antipin, Bashkir State University

Associate Professor, Department of Applied Informatics and Programming, Faculty of Mathematics and Information Technology

Evgenia Antipina, Bashkir State University

Faculty of Mathematics and Information Technology, Department of Mathematical Modeling, Candidate of Physical and Mathematical Sciences, Associate Professor, Research Fellow

Sofia Mustafina, Bashkir State University

Faculty of Mathematics and Information Technology, Department of Mathematical Modeling, Bachelor student, Researcher

Elena Odinokova, Moscow State University of Technologies and Management

Department of Information Technology and Management Systems, associate professor

Larisa Tuchkina, Moscow State University of Technologies and Management

Department of Information Technology and Management Systems, Associate Professor

Konstantin Kolyazov, Moscow State University of Technologies and Management

Department of Information Technology and Management Systems, Associate Professor

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