Double-salt ionic liquids (DSILs) or ionic liquid mixtures are green solvents used for extractive distillation, and their selection is the key problem in this process. A computer-aided molecular design method based on COSMO-SAC and genetic algorithm (GA) was proposed for the selection of DSIL solvents. Three models (SAC-mixture, SAC-CA, and SAC-ionic) were proposed to calculate the activity coefficients of mixtures containing DSILs using COSMO-SAC. The calculation results of the three models were compared with vapor−liquid equilibrium data in the literature, and the SAC-CA model was employed in the molecular design. DSILs are composed of cations and anions in a sigma-profile database, which contains 190 cations and 29 anions. The fitness function in GA was calculated from selectivity and solubility of DSIL solvents. The adaptive probability was utilized in the crossover and mutation processes in GA. The direct screening of neat and DSIL solvents is also investigated. The combination of direct screening and GA is more efficient for the design of DSIL solvents. Solvents for azeotropic systems of methyl acetate−methanol and tert-butanol−water were selected using the molecular design method.
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