COMPUTER-AIDED MOLECULAR DESIGN OF SOLVENTS FOR SEPARATION PROCESSES

The search.for potential solvents for liquid extraction and extractive distillation is carried out through a group contribution molecular de sign of solvents (MOLDES) approach. A set of submolecular groups (UNIF AC) is used for the synthesis of molecular structures with desired sol vent properties. Submolecular group combination (linking) properties a re characterized to ensure the chemical feasibility of the MOLDES gene rated molecular structures. The size of the combinatorial problem pose d by the molecular synthesis procedure is reduced by group selection a nd by imposing physical and molecular constraints at different stages. Criteria are developed for solvent evaluation and the reliability of the VLE and the LLE UNIFAC parameter tables for solvent screening are compared with experimental data for the recovery of oxychemicals by li quid extraction from dilute aqueous solutions.