Authorea (Authorea),
Journal Year:
2023,
Volume and Issue:
unknown
Published: July 16, 2023
Despite
offering
remarkable
advantages
as
solvents,
double
salt
ionic
liquids
(DSILs)
have
been
scarcely
studied
for
extractive
dearomatization
from
hydrocarbons
well
many
other
applications,
thus
urging
a
theoretical
guidance
method.
In
this
work,
systematic
framework
combining
the
rational
screening-validation
and
mechanistic
analysis
is
proposed
tailoring
DSILs
o-xylene/n-octane
separation.
From
an
initial
pool
of
commercially
available
(ILs),
key
thermodynamic
properties
paired
are
predicted
by
COSMO-RS
while
their
important
physical
estimated
those
corresponding
parent
ILs
(retrieved
experimental
database
or
deep
learning
model).
Promising
tested
liquid-liquid
equilibrium
experiments,
wherein
ion
ratio-effect
also
evaluated.
The
mechanism
underlying
tunability
DSIL
disclosed
means
quantum
chemistry
calculation
molecular
dynamics
simulation.
This
work
can
be
valuable
reference
guiding
design
diverse
applications.
Chemical Reviews,
Journal Year:
2024,
Volume and Issue:
124(6), P. 3331 - 3391
Published: March 6, 2024
Separation
and
reaction
processes
are
key
components
employed
in
the
modern
chemical
industry,
former
accounts
for
majority
of
energy
consumption
therein.
In
particular,
hydrocarbon
separation
purification
processes,
such
as
aromatics
extraction,
desulfurization,
denitrification,
challenging
petroleum
refinement,
an
industrial
cornerstone
that
provides
raw
materials
products
used
human
activities.
The
major
technical
shortcomings
solvent
extraction
volatile
loss,
product
entrainment
leading
to
secondary
pollution,
low
efficiency,
high
regeneration
due
use
traditional
organic
solvents
with
boiling
points
agents.
Ionic
liquids
(ILs),
a
class
designable
functional
or
materials,
have
been
widely
replace
conventional
after
nearly
30
years
rapid
development.
Herein,
we
provide
systematic
comprehensive
review
state-of-the-art
progress
ILs
field
extractive
(i.e.,
denitrification)
including
(i)
molecular
thermodynamic
models
IL
systems
enable
large-scale
screening
candidates
phase
equilibrium
prediction
processes;
(ii)
structure-property
relationships
between
anionic
cationic
structures
their
performance
selectivity
distribution
coefficients);
(iii)
IL-related
mechanisms
(e.g.,
magnitude,
strength,
sites
intermolecular
interactions
depending
on
system
structure);
(iv)
process
simulation
design
at
scale
based
validated
models.
short,
this
Review
easy-to-read
exhaustive
reference
mixtures
from
multiscale
perspective
molecules,
thermodynamics,
processes.
It
also
extends
analogs,
deep
eutectic
(DESs)
research
area,
discusses
current
challenges
faced
by
related
fields
well
future
directions
opportunities.
AIChE Journal,
Journal Year:
2024,
Volume and Issue:
70(5)
Published: March 4, 2024
Abstract
A
novel
synergistic
extractant
consisting
of
a
deep
eutectic
solvent
(DES)
and
tri‐n‐butyl
phosphate
(TBP)
is
proposed
for
selective
extraction
valuable
metals
from
waste
lithium‐ion
batteries
(LIBs).
The
efficiencies
Ni
2+
,
Co
Mn
were
99.8%,
99.1%,
95.9%,
respectively,
high‐purity
Li
+
was
enriched
in
the
raffinate
after
single‐stage
extraction.
Valuable
metal
salts,
lithium
carbonate
(92.3
wt%)
cobalt
oxalate
(94.9
wt%),
obtained.
DES
TBP
retained
its
high
performance
even
multiple
regeneration
cycles.
process
followed
so‐called
“cation
exchange
mechanism”
with
thermodynamic
properties
Δ
H
<
0,
G
S
0.
molecular‐level
mechanism
demonstrated
that
dominated
by
both
electrostatic
coordination
interactions
between
ions
DES/TBP,
based
on
quantum
chemical
calculations.
This
study
aims
to
provide
new
strategy
recycling
LIBs.
Chemical Engineering Journal,
Journal Year:
2024,
Volume and Issue:
481, P. 148708 - 148708
Published: Jan. 12, 2024
The
absorption
of
volatile
organic
compounds
(VOCs)
using
supramolecular
deep
eutectic
solvents
(SUPRADES),
composed
randomly
methylated
β-cyclodextrin
(RAMEB)
and
conventional
solvents,
was
systematically
investigated
from
vapor-liquid
experiments
to
molecular
dynamic
simulations.
obtained
partition
coefficients
suggest
that
the
combination
RAMEB
ethylene
glycol
(REG,
mole
ratio
1:40)
significantly
improves
ability
(EG),
making
REG
even
most
efficient
absorbent
for
chloroform
limonene.
By
studying
key
factors
affecting
process,
we
found
increasing
concentration
VOCs
in
gas
phase,
lowering
temperature
or
reducing
water
content
are
effective
improving
absorption.
Regeneration
test
shows
is
maintained
around
99%
under
six
absorption–desorption
cycles,
highlighting
its
high
efficiency
stability.
mechanism
then
deeply
explored
by
simulation.
It
hydrogen
bond
between
EG
hinders
aggregation
neighboring
molecules,
helping
form
stable
homogeneous
solvent
with
EG.
In
addition,
interaction
energy
analysis
demonstrates
van
der
Waals
forces
contribute
REG.
Finally,
radical
distribution
function
used
visualize
2-dimensional
molecule
SUPRADES
systems
spatial
verified
formation
RAMEB/chloroform
inclusion
complexes
process.
results
indicate
a
highly
easy
recyclable
AIChE Journal,
Journal Year:
2023,
Volume and Issue:
70(2)
Published: Nov. 13, 2023
Abstract
Despite
offering
remarkable
advantages
as
solvents,
double
salt
ionic
liquids
(DSILs)
have
been
scarcely
studied
for
extractive
dearomatization
from
hydrocarbons
well
many
other
applications,
thus
urging
a
theoretical
guidance
method.
In
this
work,
systematic
framework
combining
the
rational
screening
validation
and
mechanistic
analysis
is
proposed
tailoring
DSILs
o
‐xylene/
n
‐octane
separation.
From
an
initial
pool
of
commercially
available
(ILs),
key
thermodynamic
properties
paired
are
predicted
by
COSMO‐RS
while
their
important
physical
estimated
those
corresponding
parent
ILs
(retrieved
experimental
database
or
deep
learning
model).
Promising
tested
liquid–liquid
equilibrium
experiments,
wherein
effect
ion
ratio
also
evaluated.
The
mechanism
underlying
tunability
DSIL
disclosed
quantum
chemistry
calculation
molecular
dynamics
simulation.
This
work
can
be
valuable
reference
guiding
design
diverse
applications.
Chemical Engineering Science,
Journal Year:
2023,
Volume and Issue:
286, P. 119682 - 119682
Published: Dec. 25, 2023
Selective
extraction
of
Li+
from
high
Mg2+/Li+
ratio
brines
with
ionic
liquid
(IL)
based
collaborative
extractants
was
investigated
by
experiments,
thermodynamic
analyses,
and
quantum
chemical
(QC)
calculations.
Effects
different
IL
cationic
structures
organophosphorus
ligands
on
performances
were
studied.
The
results
demonstrated
that
the
system
1-(2-hydroxyethyl)-3-methylimidazolium
bis(trifluoromethylsulfonyl)imide
+
trioctyl
phosphate
([HOEMIM][Tf2N]
TOP)
considered
as
best
extractant,
very
efficiency
(83.16
%)
separation
selectivity
Li+/Mg2+
(742.11),
which
is
higher
than
values
reported
in
literature.
model
ePC-SAFT
first
extended
to
quantitatively
predict
phase
equilibria
so-called
"organic–inorganic
complex
strong
electrolyte
system"
presented
this
work.
molecular-level
mechanism
explored
QC
calculation,
indicating
multi-site
intermolecular
interactions
between
[HOEMIM][Tf2N]
TOP
break
hydration.
This
work
provides
guidance
rationally
design
novel
IL-based
for
efficient
Li+.
