Hydrodynamics of Reactant Mixing in Benzene with Ethylene Alkylation

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

Study of the laws of oxidation of biodiesel

The paper discusses in detail the first stage of the catalytic oxidation of fatty acid methyl esters with atmospheric oxygen. According to the data obtained as a result of processing the kinetic data, it was concluded that the reactivity of the components of biodiesel. It is established that polyunsaturated and monounsaturated compounds have different reactivity. The kinetic pattern of consumption of unsaturated components of biodiesel was set up and kinetic constants were calculated, which are equal to: oxidation of C18/1 k1 = 0.106 ± 0.008 h-1, and oxidation of C18/2 k2 = 0.269 ± 0.005 h-1, respectively

Comparison between Alkylation and Transalkylation Reactions Using ab Initio Approach

This study concerns thermodynamic and kinetic regularities of benzene alkylation with propylene and diisopropylbenzene transalkylation by investigating reaction mechanism. For each step, thermodynamic parameters, such as pre-exponential factor and activation energy were determined. Ab initio approach was used for this purpose. Also effects of solvation and ions formation were taken into account. Finally, comparative analysis of two processes was made

Calculation Method to Determine the Group Composition of Vacuum Distillate with High Content of Saturated Hydrocarbons

Calculation method to determine the group composition of the heavy fraction of vacuum distillate with high content of saturated hydrocarbons, obtained by vacuum distillation of the residue from the West Siberian oil with subsequent hydrotreating, are given in this research. The method is built on the basis of calculation the physico-chemical characteristics and the group composition of vacuum distillate according to the fractional composition and density considering with high content of saturated hydrocarbons in the fraction. Calculation method allows to determine the content of paraffinic, naphthenic, aromatic hydrocarbons and the resins in vacuum distillate with high accuracy and can be used in refineries for rapid determination of the group composition of vacuum distillate

Thermodynamic Analysis of Benzene Alkylation with Ethylene

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

Thermodynamic Analysis of Catalytic Cracking Reactions as the First Stage in the Development of Mathematical Description

In this work thermodynamic analysis of catalytic cracking reaction involving the high molecular weight hydrocarbons was carried out using quantum chemical method of calculation realized in Gaussian software. The method of calculation is DFT (Density Functional Theory), theoretical approximation is B3LYP model, 3-21G basis. The list of catalytic cracking reactions for calculation was prepared on the basis of the theoretical data about catalytic cracking, laboratory and experimental data from the industrial unit. The enthalpy and Gibbs energy values of the main catalytic cracking reactions are presented under the process conditions. The results of this work will be used to develop a kinetic model of catalytic cracking of petroleum feedstock

Formalization of hydrocarbon conversion scheme of catalytic cracking for mathematical model development

The issue of improving the energy and resource efficiency of advanced petroleum processing can be solved by the development of adequate mathematical model based on physical and chemical regularities of process reactions with a high predictive potential in the advanced petroleum refining. In this work, the development of formalized hydrocarbon conversion scheme of catalytic cracking was performed using thermodynamic parameters of reaction defined by the Density Functional Theory. The list of reaction was compiled according to the results of feedstock structural-group composition definition, which was done by the n-d-m-method, the Hazelvuda method, qualitative composition of feedstock defined by gas chromatography-mass spectrometry and individual composition of catalytic cracking gasoline fraction. Formalized hydrocarbon conversion scheme of catalytic cracking will become the basis for the development of the catalytic cracking kinetic model

Application of Cumene Technology Mathematical Model

The work describes the existing problems of the technological systems for cumene synthesis catalyst AlCl3. The paper describes the stages of development of the mathematical model ofbenzene alkylation with propylene. The model allows the calculation of composition of the product stream when changing process parameters of the plant: temperature, molar ratio of benzene/propylene, feed space velocity. The error of the model does not exceed 7.5%. The computer modeling system "Alkylation" is developed in Borland Delphi 7, and the module optimization of the process parameters is called "Optimization". The calculations allowed reducing the catalyst consumption in the alkylation reactor (to 10-15%) and increasing the cumene concentration in the product mixture (to 25% wt.). The concentration of n-propylbenzene in the output stream is 0.05 wt%. The recommendations for optimization of the industrial alkylation unit are presented for implementation at OJSC "Omsky Kautchuk"

Strategy of transition to advanced digital intellectual production technologies of catalytic processes of transformation of hydrocarbon raw materials

In the gasoline preparation process, various products are used, such as catalytic reforming, isomerization, hydrocracking, hydrodewaxing, catalytic cracking, liquidphase catalytic alkylation processes, as well as additives such as gasoline. As a result of the catalytic activity of a bifunctional catalyst in isomerization and aromatization reactions. The yield of liquid products (C[5+]), the composition of the reformate and the octane number can be adjusted by optimizing the independent variables (temperature, pressure, consumption of raw materials) or by adding different promoters to the reaction catalytic zone (water, chlorine). Optimization of this process is a very complex multi-stage technology for processing hydrocarbon feedstock into high-octane components, and increasing its efficiency reduces the cost of the product