To
improve the quality of fluid catalytic cracking (FCC)
diesel,
ionic liquids (ILs) were used as promising neoteric solvents to extract
bicyclic S/N-compounds (quinoline and 1-benzothiophene) from FCC model
oil. In addition to the thermodynamic properties, including solvent
capacity and selectivity, physical properties such as viscosity and
thermal stability are also considered as important factors in the
IL screening process. 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
([C2MIM][NTF2]) was selected as the most suitable
extraction solvent by the COSMO-RS model, and the accuracy of this
model was verified based on the collected experimental data. Liquid–liquid
equilibrium experiments were performed to study the effects of the
initial quinoline and 1-benzothiophene concentrations, mass solvent
ratio, extraction stages, and the presence of other aromatics on the
extraction efficiency. Then, the extraction mechanism and the differences
in the extraction effects for the quinoline and 1-benzothiophene systems
were explored by quantum chemical calculation and molecular dynamics
simulation. The consistency between experiments and theoretical calculation
indicates that the electrostatic interaction is the main reason for
the difference in the extraction efficiency between the quinoline
and 1-benzothiophene systems.