Computer modeling system of chemical processes in tubular reactors

A computer modeling system of chemical processes in tubular reactors has been developed. The system helps researchers (technologists, designers) to determine rational modes of operation of tubular reactors, which ensure compliance with the requirements for efficiency indices of chemical processes carried out by various mechanisms. The system includes a module for setting the mechanism of the chemical process, modules for structural synthesis and parameters adjustment of the dynamic mathematical model of the chemical process, a library of finite-difference methods for solving the equation of convective transfer of substance, a module for calculating distributions of concentrations of raw substances and reaction products along the length of the reactor and during time, a module for calculating efficiency indices, a module for generating and storing a modeling report. The information ware of the system includes databases of geometric parameters of tubular reactors and procedural ranges of technological parameters of chemical processes. Databases allow the system to be adjusted according to the tubular reactor brand. The results of the modeling are presented in tables, 2D and 3D graphs of the concentration distributions of raw substances and reaction products. The system has been tested according to the data of thermal decomposition of ethylene, benzene oxidation, pyrolysis of mixture of ethane, butane and propane, production of vinyl acetate. The testing results have confirmed the adequacy of the proposed mathematical description of chemical processes in tubular reactors and the operability of the created software solution.