Molecular design and comprehensive evaluation of solvents capable of simultaneously extracting multiple active substances

Abstract

It is of great significance to obtain an ionic liquid with the excellent extraction performance on multiple active components. In this work, a comprehensive evaluation and screening model of ionic liquid extractants is established, which could screen and comprehensively evaluate the performance of ionic liquids to remove thiophene compounds (thiophene, benzothiophene, dibenzothiophene) in fuel oil. Based on COSMO-SAC, the model calculated the infinite dilution activity coefficients of 124 ionic liquids, and obtained the solubility and selectivity data of 372 groups of ionic liquids for thiophenes. The extraction effect of ionic liquid was comprehensively evaluated by the entropy weight function and fuzzy comprehensive evaluation function. This model solves the problem that the extraction effects of different ionic liquids cannot be compared because the same ionic liquid has different extraction effects on different sulfur-containing impurities. Finally, 36 ionic liquids with the best comprehensive extraction effect were screened.