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Thermodynamic and kinetic regularities of benzene alkylation with ethylene in the presence of aluminium chloride with the methods of quantum chemistry were defined. The method used in this study is Semi-empirical method based on Neglecting of Diatomic Overlap approximation at PM3 level. All obtained data will be used for the mathematical model development of the considered process possessing high predictive potential

The purpose of this work is to numerically research benzene alkylation with ethylene over AlCl[3] catalyst and assess a feasibility of the alkylation reactor mixing equipment reconstruction using methods of computational fluid dynamics. To evaluate the effectiveness, a simulation of the mixing chamber was developed using ABAQUS and FlowVision software systems. It allows solving the problems in fluid dynamics modelling of liquid and gas flows mixing. Different options of reactant input were considered

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