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Article title ANALYSIS OF THE KINETIC PARAMETERS CALCULATION PARALLELING EFFICIENCY IN THE COMPLEX CHEMICAL REACTION
Authors K. F. Koledina, M. K. Vovdenko, I. M. Gubaydullin, S. N. Koledin
Section SECTION III. MATHEMATICAL AND SOFTWARE
Month, Year 08, 2018 @en
Index UDC 519.683
DOI 10.23683/2311-3103-2018-8-153-163
Abstract The aim of this study is to calculate the kinetic parameters of the reaction isopropylbenzene oxidation on several schemes chemical transformations with the use of the parallelizing computational problem analysis algorithms and the efficiency analysis. The main stages of parallelization for solving the inverse kinetic problem are the following: the first group includes all mechanisms proposed for chemical reaction; for each mechanism, all reaction experiments are considered; for each experiment, the parametric plane is separated to search for kinetic parameters. The solution of an inverse kinetic problem relates to optimization problems for which there are models for paralleling a computational process: the island model, the cell model, the global Master-Worker model. The object of the study is the reaction of isopropylbenzene oxidation with atmospheric oxygen. The reaction is one of the stages in the technological process of producing phenol and acetone by the cumene method. This method is most common industrial method in the world for the synthesis of these substances. The reaction refers to a radical chain process. The basic elementary reactions for the stages of chain initiation, chain development, chain attenuation are considered. To solve direct and inverse kinetic problems, in order to determine the kinetic parameters for elementary stages, mathematical methods such as the 4th-order Runge, the variable order method in the MATLAB software environment are used. Kinetic models have been developed for the three reaction schemes of isopropylbenzene oxidation. A comparison is made. When developing kinetic models, parallelization models are applied. The analysis of parallelization efficiency is conducted. The efficiency of parallelization in solution of an inverse problem of reaction under consideration by the genetic algorithm with the island model of parallelization of the computational process on a personal 4-core Intel Core I5 computer is 65 %.

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Keywords Parallelization in inverse kinetic problem; isopropylbenzene oxidation reaction; paralleling models; efficiency; kinetic model, island model.
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