The Journal of Physical Chemistry B,
Год журнала:
2024,
Номер
128(35), С. 8578 - 8591
Опубликована: Авг. 26, 2024
We
performed
equilibrium
molecular
dynamics
simulations
to
study
the
transport
of
water
and
hexane
solvents
through
cyclodextrin(CD)-based
membranes
(α-/β-/γ-CD/TMC).
Although
it
is
known
that
can
permeate
macrocyclic
cavity,
surprisingly,
when
present
in
CD-based
membrane
(α-/β-/γ-CD/TMC),
these
are
not
permeating
CD
cavity.
Interactions
between
functional
group
atoms
with
suggest
primarily
polar
aggregate
pores
formed
via
ester-linkage
rather
than
Our
observation
reveals
both
membrane;
however,
flux
was
one
order
magnitude
lower
flux.
suggests
further
work
needed
confirm
significance
cavity
solvent
permeation
existence
Janus
pathways.
Chemical Reviews,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 18, 2025
We
present
the
state-of-the-art
of
theoretical
modeling,
molecular
simulation,
and
coarse-graining
strategies
for
transport
gases
liquids
in
nanoporous
materials
(pore
size
1–100
nm).
Special
emphasis
is
placed
on
small
molecules
zeolites,
active
carbons,
metal–organic
frameworks,
but
also
with
larger
pores
such
as
ordered
disordered
mesoporous
oxides.
different
atomistic
mesoscopic
methods
well
available
formalisms
to
describe
a
complex
problem.
Attention
given
investigation
coefficients─including
self,
collective
diffusivities─but
determination
free
energy
barriers
their
role
overall
adsorption/separation
process
rates.
further
introduce
other
approaches
hierarchical
simulations
upscaling
strategies.
This
review
focuses
simple
fluids
prototypical
materials.
While
phenomena
covered
here
capture
main
physical
mechanisms
systems,
will
exhibit
additional
specific
features.
For
sake
clarity
brevity,
we
omit
multicomponent
systems
(e.g.,
fluid
mixtures,
electrolytes,
etc.)
electrokinetic
effects
arising
when
charged
are
considered
(ionic
species,
surfaces,
etc.),
both
which
add
complexity.
Although
covalent
organic
frameworks
(COFs)
demonstrate
notable
potential
for
developing
advanced
separation
membranes,
contemporary
COF
membranes
still
lack
controlled
stacking
and
highly
efficient
sieving.
Here,
Turing-architecture
were
constructed
by
engineering
a
reaction-diffusion
assembly
process
via
heterogeneous
nucleation
synthesis
with
tannic
acid
(TA).
TA
covalently
binds
amine
monomers
to
form
composite
precursor
increased
reactivity
decreased
diffusivity.
This
altered
the
pathway
of
Schiff
base
reactions
aldehyde
monomers,
fulfilling
suitable
conditions,
ultimately
formed
labyrinthine
stripe
or
spot-patterned
Turing
film
uniform
pore
structure.
endows
our
membrane
molecule
sieving
ability
solvent
nanofiltration
while
exhibiting
flux
that
is
621%
greater
than
commercial
membranes.
Thus,
this
study
provides
paradigm
in
situ
diversely
sustainable
separations.
Membrane-based
nanofiltration
has
the
potential
to
revolutionize
large-scale
treatment
of
organic
solvents
in
various
applications.
However,
widely
used
commercial
membranes
suffer
from
low
permeability,
narrow
structural
tunability,
and
limited
chemical
resistance.
Here,
we
report
a
strategy
for
fabricating
covalent
framework
(COF)
with
solvent-responsive
flexibility.
The
interlayer
shifting
these
COF
polar
results
sub-nanopores
high
selectivity.
High
rejection
rates
(>99%),
permeance
(>15
kilogram
meter
−2
hour
−1
bar
),
excellent
solvent
resistance
smart
are
achieved
diverse
array
