Beyond Partition Coefficients: Model-Based Solvent Screening in Extractive-Reaction Processes Considering Fluid Dynamics and Mass Transfer Limitations

In extractive-reaction processes, product formation and separation are integrated to increase the overall process performance. The design of an efficient extractive-reaction process requires optimal solvent selection. However, nowadays the solvent selection is still based on simple performance indicators such as the partition coefficient. Thereby, the influence of fluid dynamics and mass transfer on the overall reaction performance is not considered. To overcome this drawback, we develop a model-based approach to screen multiple solvents. The developed model requires solely solvent property data, which were generated by COSMO-RS. By minimizing the production costs, optimal operating conditions and process design are determined for each solvent. Thereby, over 100 solvents are screened and evaluated at the example process of the biphasic production of 5-hydroxymethylfurfural. It is shown that there is a unique optimal process for each solvent. Moreover, fluid dynamics and mass transfer influence the optimal extractive-reaction process design and affect the solvent choice.