A Hierarchical Hybrid Method for Screening Ionic Liquid Solvents for Extractions Exemplified by the Extractive Desulfurization Process

A hierarchical hybrid method combining experimental-database-derived estimation of extraction performance, quantitative structure–property relationship (QSPR)-based assessment IL physical and environmental properties, liquid–liquid (LLE) measurement, process evaluation is proposed to screen practically suitable ionic liquid (IL) solvents for different extractions. From the literature, 47 424 infinite dilution activity coefficient (IDAC) data including 12 families (e.g., imidazolium, pyridinium, ammonium, etc.) 13 organic alkanes, aromatics, alcohols, are collected. On basis IDAC data, performance ILs a specific separation can be estimated in terms distribution ratio selectivity at dilution. The with potentially high meeting properties criteria selected perform LLE experiments. Subsequently, simulation using performed by Aspen Plus. To exemplify method, extractive desulfurization (EDS) taken as case study, where [EMIM][MESO₃] (1-ethyl-3-methylimidazolium methanesulfonate) [EIM][NO₃] (1-ethylimidazolium nitrate) after database searching QSPR analysis. Experimental two determined, demonstrating their promising maximum (S₂₃ᵐᵃˣ) thiophene/heptane 420 281.9, respectively. By fitting NRTL model correspondingly, processes screened sulfolane developed compared It turns out that save 66% 48% solvent requirements 54% 55% energy consumption those EDS task,