Computer Modeling of Hydrocarbon Fluid Flow in a Chemical Reactor with a Catalyst Layer

This paper examines the process of isomerization of hydrocarbon fluid in a chemical reactor with a catalyst layer, designed for the synthesis of promising products and materials. The main flow parameters necessary for the correct description of hydroisomerization in a chemical reactor are identified. A new mathematical model has been constructed, including the Navier–Stokes equations regularized on the basis of the quasi-hydrodynamic approach, averaged over a representative elementary volume, and a system of convection–diffusion equations for calculating the concentration of raw materials and reaction products. For the proposed model, a computational algorithm was developed and its computer implementation is carried out. The originality of the developed modeling methodology lies in the combination of the quasi-hydrodynamic approach with methods for calculating hydrocarbon flows in porous media. Within the framework of this methodology, trial calculations of a specific applied problem are carried out, demonstrating the correctness of the developed numerical approach.