AIChE Journal,
Journal Year:
2024,
Volume and Issue:
70(11)
Published: Aug. 19, 2024
Abstract
Ionic
liquids
(ILs)
are
promising
solvents
for
separating
aromatics
from
fuel
oils.
However,
studies
separate
polycyclic
with
ILs
rare
and
insufficient,
the
impact
of
solute
structure
on
extraction
performance
still
needs
to
be
determined.
In
this
work,
we
use
1‐ethyl‐3‐methylimidazolium
bis([trifluoromethyl]sulfonyl)imide
([EMIM][NTF
2
])
as
an
extractant
1‐methylnaphthalene,
quinoline,
benzothiophene
dodecane
mixtures.
Liquid–liquid
equilibrium
experiments
identified
optimal
operating
conditions.
Nine
molecules,
including
five
alkanes
four
aromatic
hydrocarbons,
were
used
study
relationship
between
structure.
Molecular
dynamics
simulation
quantum
chemistry
calculations
gave
a
deep
insight
reasonable
interpretation
structure‐performance
at
molecular
level.
An
industrial‐scale
process
was
proposed.
The
IL
can
easily
regenerated
using
heptane
back‐extractive
solvent.
A
high‐purity
oil
content
below
0.5
wt%
is
obtained
after
8‐stage
extraction.
AIChE Journal,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 24, 2025
Abstract
In
the
process
of
butyl
rubber
production,
excessive
water
content
in
chloromethane
has
a
significant
impact
on
conversion
and
molecular
weight
distribution
products.
this
work,
computer‐aided
ionic
liquids
design
method
was
used
for
solvent
dehydration
process.
The
generate‐and‐test
utilized
to
solve
mixed‐integer
nonlinear
programming
problem
formed
A
multilayer
perceptron
trained
predict
surface
tension
liquids.
Quantum
chemical
calculations
dynamics
simulations
were
employed
test
performance
several
designed
candidate
selected
experimental
synthesis
characterization.
different
vapor–liquid
equilibrium
measured
confirm
feasibility,
which
indicates
that
ILs
exhibit
better
potential
compared
basement
solvent,
1‐Ethyl‐3‐methylimidazolium
tetrafluoroborate.
Anions
play
leading
role
