Deep eutectic solvents (DESs) were adopted to separate
the azeotropes
of dimethyl carbonate (DMC) and isopropyl alcohol (IPA). Liquid–liquid
equilibrium (LLE) data plays a crucial role in designing the separation
process. Three appropriate DESs (choline chloride (ChCl)-Urea, ChCl-Glycerol
(Gly), ChCl-Ethylene glycol (EG)) were selected using the COMSO model.
Then, the LLE data of DMC-IPA-(ChCl-Urea), DMC-IPA-(ChCl-EG), and
DMC-IPA-(ChCl-Gly) were obtained through experiments at 298.15 K under
101.32 kPa, the binary interaction parameters were obtained by regressing
the LLE data by the nonrandom two-liquid (NRTL) model, and the GUI-Matlab
was adopted to verify the precision of the NRTL interaction parameters
and the experimental data. Finally, the mechanism of formation of
the combined structures (DES-IPA/DMC) was explored through ESP. To
further explore the extraction capacities of the selected DESs, the
extraction mechanism of three DESs was revealed. The interactions
between DESs and IPA/DMC were explored through penetration distance
and AIM analysis; the calculation results showed that (ChCl-EG) has
the best extraction capacity, which is consistent with the experimental
results. The results of experimental and theoretical calculations
showed that the DES could effectively separate DMC and IPA.