m
-Cresol is an important chemical material, which
is mainly derived from low-temperature coal tar. In this work, for
separating
m
-cresol from coal tar model oil, two
propylamine-based ionic liquids (ILs) propylamine formate ([PA][FA])
and propylamine acetate ([PA][Ac]) were selected as extractants. The
selected ILs were synthesized and characterized by Fourier transform
infrared (FT-IR) and
1
H nuclear magnetic resonance (NMR)
spectroscopy. The effects of temperature, mass ratio of IL to model
oil, and separation time on the separation efficiency of
m
-cresol were explored. The separation efficiency (SE) and distribution
coefficient (
D
) were calculated from the experimental
data to assess the separation performance of [PA][FA] and [PA][Ac].
The results showed that propylamine formate was a promising extractant
with the separation efficiency of 97.8% and distribution coefficient
of 27.59 at 298.15 K and
m
IL
/
m
oil
= 0.2. In the meantime, molecular dynamics (MD) simulations
were employed to comprehend the interaction mechanism, from which
the noncovalent interaction energy (IE), radial distribution function
(RDF), spatial distribution function (SDF), and averaged noncovalent
interaction (aNCI) were calculated. The results showed that both cation
and anion formed hydrogen bonds with
m
-cresol and
the anions played a leading role with electrostatic interaction energy
in separating
m
-cresol. In addition, the regeneration
and reuse of the ionic liquids were explored.