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Two-criterion identification of kinetic parameters of olefin hydroalumination by HAlBui2 and ClAlBui2
Engineering Education # 12, December 2013
DOI: 10.7463/1213.0645511
This work was carried out in the context of investigation and development of original two-component neutral catalyst systems made of mixed-valence metal compounds (titanium and zirconium) and organoaluminum compounds. A problem of identification of kinetic parameters of olefin hydroalumination, which belongs to a class of inverse problems of chemical kinetics, was considered in this paper. As a rule, identification problem is formulated as a single-criterion optimization problem for residuals between calculations and experimental data. The disadvantage of such a formulation consists in the fact that important prior information about kinetic features of a chemical reaction under investigation is ignored during identification. A distinct feature and novelty of this work is a new formulation of the identification problem; the problem was considered as a two-criterion optimization task which allowed to take into account both experimental data on the kinetics of the chemical reaction under investigation and prior information about this reaction. Solution to this problem represents the Pareto set. In order to approximate the Pareto set a modified Adaptive Weighted Sum method was used. One of the purposes of this work is to test the modified AWS method while solving real world two-criterion inverse problems of chemical kinetics. Two-criterion identification problem of kinetics of olefin hydroalumination by halbui2 and clalbui2 was formulated in this work. The algorithms and software which were used are described in this paper. The obtained calculation results were analyzed and discussed. 
Development of a program complex for solving inverse problems of chemical kinetics and its implementation in a virtual test bed
Engineering Education # 07, July 2013
DOI: 10.7463/0713.0601521
In this paper the authors formulated an inverse problem of chemical kinetics and analyzed existing software systems allowing one to determine kinetic parameters. A database of kinetic studies was designed, developed and implemented; a methodology of a parallel computing process was also formulated in this work. A software complex that allows one to simulate chemical processes in distributed virtual test beds was developed and integrated into the DiVTB system. This work is supported by RFBR (grant № 12-07-31029, № 12-07-00324) and the Federal Target Program "Scientific and scientific-pedagogical personnel of innovative Russia " for 2009 – 2013 (Government Contract N 14.B37.21.2088).
WEB-modeling of oxidizing catalyst regeneration
Engineering Education # 12, December 2012
DOI: 10.7463/1212.0507309
The authors consider mathematical modeling of complex catalytic processes - oxidative regeneration of coked catalysts. The relevance of the subject depends on the fact the regeneration of catalysts is important for the chemical, petrochemical and refining industries, as it is an essential step in any catalytic process. A virtual computer lab for calculations was developed. The authors propose a mathematical model of oxidative regeneration at the kinetic level, on an individual catalyst grain, in a still bed and a moving bed of contact material as well; methods for numerical solution of mathematical description are provided. The authors present an architecture of a designed virtual laboratory, the purpose of its main functional parts, a description of the developed software, the results of computer simulation and also physical and chemical findings.
Present-day technologies of high-performance computing in modeling of detailed mechanism for catalytic olefin hydroalumination reaction
Engineering Education # 06, June 2011
To investigate mechanisms of complex chemical reactions an experiment for detailed particular reactions is conducted. This causes complexity in kinetic parameters estimation – the same set of rate constants ought to describe both particular and general schemas for the reaction. In this paper solution of this problem for olefin hydroalumination reaction is presented. To optimize the computational process a methodology of paralleling has been proposed. On its base a kinetic model for the reaction has been constructed and physical-chemical conclusions on its mechanism have been made. The character of breakdown time for olefin hydroalumination reaction with diisobutylaluminium chloride has been estimated.
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