Mathematical model for investigation of alkylbenzenes sulfonation

Abstract

The relevance. Lack of experimental data that allow developing a scientifically based method for calculating and designing film-type reactors, which are also used to produce alkylbenzenesulfonic acids. These acids, in their turn, are currently the main components of synthetic detergents. The issue of increasing reactor equipment efficiency can be most effectively solved using mathematical models built on a physical and chemical basis. The aim. Development of a mathematical model of alkylbenzenes sulfonation, taking into account a substance mass transfer from a gas phase to a liquid phase. Software implementation of the developed model, as well as the use of the developed mathematical model for studying the influence of the process parameters on its efficiency. Object. Alkylbenzenes sulfonation with sulfuric anhydride in a multitube film reactor. Methods. Mathematical modeling is used to perform all computational operations, a modern high-level general-purpose programming language with automatic memory management is used. The quantum-chemical methods for determining thermodynamic parameters of chemical reactions were used. Results. The paper considers the principles of constructing a mathematical model of sulfonation. The authors have developed the calculation program in the Python programming language and assessed the accuracy of description of a real process and the influence of the system technological parameters on a product yield and quality, taking into account a substance interfacial transfer. The system of practical recommendations for improving the alkylbenzenes sulfonation resource efficiency was developed. The mathematical model adequately describes the process. The calculated data are compared with the real data from the operating unit for alkylbenzenes sulfonation with sulfuric anhydride.