The Solubility Of Ionic Liquids In Model Gasoline:Cosmo Research

Due to the study of ionic liquid in oxidation/extraction desulfuirization of gasoline, people found the solubility of ionic liquids in gasoline often affect the desulfurization efficiency, so the study about the solubility of ionic liquids in gasoline has become an important direction.But the number of ionic liquids is massive, if the solubility of ionic liquids in gasoline can be determined through experiment one by one to find the right ionic liquid, even if the number of ionic liquid synthetized is huge, but still work is very time consuming and labor intensive process.Inthis present work, we will use a fast and relatively accurate calculation method for research.Components in real gasoline are more complex, in addition to the alkane, also contain various olefins, cycloparafin hydrocarbon, aromatic hydrocarbon, etc. Model gasoline consists of five kinds of typical composition. The model gasoline include thiophene, toluene,1-octene, cyclohexane, n-hexane. Mole fraction of every substance is0.2. The solubilities of1800ILs (60cations,30anions) in model gasoline at 298.15K were predicted by using the conductor-like screening model for real solvents (COSMO-RS) as a thermodynamic model. In order to validate the accuracy of the COSMO-RS method, the solubility of9different ILs in toluene was calculated using the COSMO-RS method and compared with the experimental data in the literature. The calculated results of the molecules are in good agreement with the data in the literature. These results confirm that the solubilities of ILs in model gasoline can be predicted using the COSMO-RS method. On the basis of the COSMO-RS calculations, the influence of cation type, cation side alkyl chain and length, substituent group, anion type and anion side alkyl chain and lengthwere investigated. The results indicate imidazolium cation, short side alkyl chain length, a hydroxyl substituent group and [H2PO4]-are recommended to decrease the solubility of ILs in model gasoline. Moreover, to understand the solubility behavior in detail, different types of molecular interactions between ILs and model gasolinewere calculated by COSMO-RS. The results confirm that many factors were influenced by different molecular interactions.