Virtual design of reactive separations The estimation of hydraulic and the mass transfer parameters are of great importance for the design of an effective reactive separation process. A computational fluid dynamics software aimed at providing a more reliable method for the estimation of parameters has been developed, reducing the required costs and time. Health Reactive separation is a chemical production technique where the two conventional sub-processes, reaction and separation, are intergrated into a single process providing significant advantages. This technique, although known for decades could not fully be implemented due to technical limitations. Nowadays, innovative technical means and approaches can make it feasible. The INTINT project focused on the development of a new methodology and tools for the design of reactive separation process. In order for such a process to be developed, a number of experiments have to be performed for the determination of required model parameters. These experiments are expensive, time consuming, need effort and energy and they may produce dangerous chemical wastes. Within the INTINT project a number of tools were made that enable the simulation and virtual execution of the majority of these experiments. INTINT-CFX is one of the most crucial tools developed for these purposes. It is an advanced computational fluid dynamics software tool that has been assigned with the task to estimate the hydraulic and mass transfer parameters that are closely related with the overall effectiveness of the system. In order that this tool to be validated, a wide experimental programme was carried out within the project. With these experiments, parameters that influence the process such as the work rate of catalysts, column throughput, temperature and concentration, were examined under various combinations of test conditions. The final result of this effort is a database of important experimental data on reactive separation parameters as well as a validated and reliable software tool that will assist the time interval from the design concept to the final application of internals to be significantly shortened. The image shows the direct simulation of liquid flow through the catalytic packing KATAPAK-S with the grid-resolved catalyst structure.
