Ionic liquids (ILs)
are widely used in the extraction of phenolic
compounds from low-temperature coal tar (LTCT). However, both ILs
and LTCT contain a certain amount of water. The existence of water
may have a remarkable impact on the phenol separation performance
of ILs with different structures. In this work, the capacity and selectivity
for m-cresol, as well as the solubility of cumene
and dodecane in different IL–H2O mixtures, were
firstly calculated by the conductor-like screening model for real
solvents (COSMO-RS) at infinite dilution. The calculation covers ILs
with different anionic and anionic structures and different water
contents. To explore the effect of water in IL on separation performance,
1-ethyl-3-methyl imidazolium acetate ([C2mim][Ac]) was
selected as the representative IL, and then the molecular interactions
between the [C2mim][Ac]–H2O mixture solvent
and solute (including m-cresol, cumene, and dodecane)
were analyzed by COSMO-RS. The results indicated that both water and m-cresol could form hydrogen bonds with [C2mim][Ac].
The competition between them leads to decreasing separation performance
for m-cresol of the [C2mim][Ac]–H2O mixture with increasing water content. Moreover, through
analyses of m-cresol extraction efficiency, distribution
coefficient, selectivity, and entrainment of cumene and dodecane,
the experimental results confirmed that the presence of water in [C2mim][Ac] had a negative effect on the separation of m-cresol. The viscosity and UV–vis spectra of the
[C2mim][Ac]–H2O mixture were also measured.
Water in ILs should be removed as much as possible to ensure a better
dephenolization effect and avoid phenol containing wastewater.