Parallel Algorithm for Computer Simulation of Burning Off Sulfurous Deposits from a Cylindrical Catalyst Grain

We suggest a mathematical model of the process of burning off sulfurous deposits from a cylindrical catalyst grain and a parallel algorithm for its computer simulation. We describe the diffusion model by a system of parabolic equations, which includes the material balance and heat balance equations for the catalyst grain. The chemistry of the process of burning sulfurous deposits off is described by heterogeneous reactions, which leads to a substantially nonlinear right-hand side of the model. Fast chemical reactions and slow diffusion of the reaction mixture into the grain pores lead to computational difficulties. An algorithm with splitting by physical processes is chosen to implement the numerical model. The algorithm is based on the finite-volume method and implemented in C++ using the MPI technology with geometric parallelism for computing the distribution of substance concentrations and the temperature over a rectangular integration domain. The solution of the chemical kinetics problems is allocated to a separate block. We explore the possibility of using dynamic control when modeling the grain to regulate the temperature regime of the burning off. The program code produces the profiles and patterns of the distribution of the substances over the axial cross-section of the catalyst grain.