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- W4385339907 abstract "In this work, the mechanism of the reaction for obtaining 5-acetyl-2-pyrrolecarboxylic acid methyl ester was studied. Based on the proposed reaction scheme and experimental information on the structure and interconversions of intermediate complexes, a kinetic model of the reaction for the preparation of 5-acetyl-2-pyrrolecarboxylic acid methyl ester was constructed. Based on the proposed scheme of the reaction, a mathematical description was constructed in the form of a kinetic system of ordinary nonlinear differential equations for the concentrations of substances involved in the reaction. Based on the model, a series of computational experiments was carried out. When solving the direct kinetic problem, the Runge-Kutta numerical method modified by Merson was used. When solving the inverse kinetic problem, the method of coordinate-wise descent was chosen. Numerical values of the kinetic parameters are found that adequately describe the experimental data. Based on the found kinetic parameters, it was found that the first stage is the most laborious. The remaining stages have small activation barriers, so they proceed quickly. This explains why experimental chemists cannot measure intermediates. Based on the results of the work, a package of applied programs was developed for calculating the kinetic parameters of the reaction for obtaining 5-acetyl-2-pyrrolecarboxylic acid methyl ester. The parallelization of the inverse kinetic problem is carried out. OpenMP technology and C+ + programming language were chosen for parallel computing. When using 4 cores, the acceleration of calculations by 2 times was achieved." @default.
- W4385339907 created "2023-07-29" @default.
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- W4385339907 date "2023-01-01" @default.
- W4385339907 modified "2023-09-25" @default.
- W4385339907 title "Modeling of Chemical Processes Based on Parallel Computing for Multicore Systems" @default.
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- W4385339907 doi "https://doi.org/10.1007/978-3-031-36960-5_22" @default.
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