{"title":"Search for the Optimal Initial Concentrations of Catalytic Reaction Compounds on the Basis of a Kinetic Model","authors":"E. V. Antipina, S. A. Mustafina, A. F. Antipin","doi":"10.3103/s8756699023040027","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A numerical algorithm of search for the optimal initial concentration of catalytic reaction compounds that combines kinetic modelling with evolutionary calculations was developed. The problem of optimal control over a catalytic reaction, where the control parameter is the vector of the initial concentrations of reagents was formulated. A stepwise algorithm of solving the formulated problem on the basis of the differential evolution method was described. Numerical experiment was performed for the reaction of thiols aminomethylation with tetramethylmethanediamine. The described algorithm was used to calculate the optimal concentrations of reagents that provided the highest concentration of the reaction product. The calculated initial concentrations were shown to agree with chemical experiment results.</p>","PeriodicalId":44919,"journal":{"name":"Optoelectronics Instrumentation and Data Processing","volume":"36 1","pages":""},"PeriodicalIF":0.5000,"publicationDate":"2024-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Optoelectronics Instrumentation and Data Processing","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3103/s8756699023040027","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
A numerical algorithm of search for the optimal initial concentration of catalytic reaction compounds that combines kinetic modelling with evolutionary calculations was developed. The problem of optimal control over a catalytic reaction, where the control parameter is the vector of the initial concentrations of reagents was formulated. A stepwise algorithm of solving the formulated problem on the basis of the differential evolution method was described. Numerical experiment was performed for the reaction of thiols aminomethylation with tetramethylmethanediamine. The described algorithm was used to calculate the optimal concentrations of reagents that provided the highest concentration of the reaction product. The calculated initial concentrations were shown to agree with chemical experiment results.
期刊介绍：
The scope of Optoelectronics, Instrumentation and Data Processing encompasses, but is not restricted to, the following areas: analysis and synthesis of signals and images; artificial intelligence methods; automated measurement systems; physicotechnical foundations of micro- and optoelectronics; optical information technologies; systems and components; modelling in physicotechnical research; laser physics applications; computer networks and data transmission systems. The journal publishes original papers, reviews, and short communications in order to provide the widest possible coverage of latest research and development in its chosen field.
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