Molecular solvent design for liquid–liquid extraction using the UNIQUAC model

In this work molecular solvent design for liquid–liquid extraction using a chemical graphics system is presented. Solvent structures are generated according to specified combinatorial rules and the screening of the solvent is performed using the UNIQUAC model where the required molecular interaction parameters are directly obtained from a molecular graphics system. The method is tested with two different industrial examples: toluene/n-heptane and phenol/water system.