Development of a computer program for the simulation of one-dimensional fixed- and moving-bed reactors

Chemical reactors with a flow through a bed of solid particles are of great importance in the processing industry. Modern computational tools allow for an improved characterization of the complex facts in such reactors leading to new opportunities of optimizing the reactor operation and environmental effects. This thesis is concerned with the development of the one-dimensional simulation software REASIM. The program covers the effects within a reacting bed and is designed for fixed and moving beds. To describe the reactor the balances for energy, momentum and mass are solved. The drying of the particles, pyrolysis and chemical gas-solid and gas-gas reactions are considered. For the description of the chemical gas-solid reactions a particle model for porous solids is developed. The calculation of mass transfer and of chemical reactions is strictly separated. All parameters necessary for the model can be measured in the laboratory. The model equations form a system of partial differential equations. This system is transformed to a set of ordinary differential equations. It is found that the best discretization method is the method of finite differences with the upwind-scheme for situations where convection is strong. The program has a modular structure making it is easy to replace parts of the program by new, improved modules if they become available. (author)