Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Дек. 30, 2024
Herein,
we
discuss
the
structure-function
of
biomimetic
imidazole-quartet
substrates
(I-quartets)
obtained
through
adaptive
self-assembly
octyl-ureido-polyol
structures
in
polyamide
membranes
designed
as
adsorbents.
Molecular
dynamics
(MD)
and
well-tempered
metadynamics
simulations
are
utilized
to
examine
ion
contaminants'
adsorption
process
dynamic
behaviors
onto
alkylureido-ethylimidazoles
with
well-defined
supramolecular
structures.
Moreover,
atoms-in-molecules
(AIM)
analysis
identified
multiple
types
atomic
interactions
between
contaminant
molecules
substrates.
The
results
demonstrate
that
I-quartets
hydrophobic
tails
significantly
enhance
species
aquatic
environment.
Descriptors
involving
interaction
energies
mean
square
displacement,
radial
distribution
function,
root-mean-square
deviation,
number
hydrogen
bonds,
solvent-accessible
surface
area
estimated
from
simulation
trajectories
study
this
process.
system
containing
PO
Advances in Colloid and Interface Science,
Год журнала:
2024,
Номер
333, С. 103281 - 103281
Опубликована: Авг. 24, 2024
Growing
concerns
about
environmental
pollution
have
highlighted
the
need
for
efficient
and
sustainable
methods
to
remove
dye
contamination
from
various
ecosystems.
In
this
context,
computational
such
as
molecular
dynamics
(MD),
Monte
Carlo
(MC)
simulations,
quantum
mechanics
(QM)
calculations,
machine
learning
(ML)
are
powerful
tools
used
study
predict
adsorption
processes
of
dyes
on
adsorbents.
These
provide
detailed
insights
into
interactions
mechanisms
involved,
which
can
be
crucial
designing
systems.
MD
detailing
arrangements,
dyes'
behaviour
interaction
energies
with
They
simulate
entire
process,
including
surface
diffusion,
solvent
layer
penetration,
physisorption.
QM
especially
density
functional
theory
(DFT),
determine
structures
reactivity
descriptors,
aiding
in
understanding
mechanisms.
identify
stable
configurations
like
hydrogen
bonding
electrostatic
forces.
MC
simulations
equilibrium
properties
by
sampling
configurations.
ML
proven
highly
effective
predicting
optimizing
processes.
models
offer
significant
advantages
over
traditional
methods,
higher
accuracy
ability
handle
complex
datasets.
optimize
conditions,
clarify
adsorbent
functionalization
roles,
removal
efficiency
under
conditions.
This
research
explores
MD,
MC,
QM,
approaches
connect
macroscopic
phenomena.
Probing
these
techniques
provides
energetics
pollutants
surfaces.
The
findings
will
aid
developing
new
materials
removal.
review
has
implications
remediation,
offering
a
comprehensive
at
scales.
Merging
microscopic
data
observations
enhances
knowledge
pollutant
adsorption,
laying
groundwork
efficient,
technologies.
Addressing
growing
challenges
ecosystem
protection,
contributes
cleaner,
more
future.
•
Enviro
concern
drives
eco-friendly
Computation
unveils
Study
bridges
dynamics,
Carlo,
mechanics.
Insights
inform
novel
adsorbents
Integration
shapes
greener
solutions.
Journal of Molecular Liquids,
Год журнала:
2024,
Номер
410, С. 125513 - 125513
Опубликована: Июль 14, 2024
The
contamination
of
natural
water
resources
by
pharmaceutical
pollutants
has
become
a
significant
environmental
concern.
Traditional
experimental
approaches
for
understanding
the
adsorption
behavior
these
contaminants
on
different
surfaces
are
often
time-consuming
and
resource-intensive.
In
response,
this
review
article
explores
powerful
combination
in
silico
techniques,
including
molecular
dynamics
(MD),
Monte
Carlo
simulations
(MC),
quantum
mechanics
(QM),
as
comprehensive
toolset
to
obtain
broad
perspectives
into
pollutants.
By
bridging
multiple
scales,
from
molecular-level
interactions
macroscopic
impact,
computational
methods
offer
holistic
processes
involved.
We
provide
an
overview
their
ecological
effects,
emphasizing
need
efficient
sustainable
solutions.
Subsequently,
we
delve
theoretical
foundations
MD,
MC,
QM,
highlighting
respective
strengths
simulating
pollutant
adsorption.
Moreover,
synergistic
potential
combining
methodologies
is
also
discussed
more
characterization
processes.
Recent
case
studies
illustrate
successful
application
techniques
predicting
behaviors
various
conditions.
Finally,
implications
discussed,
along
with
how
modelling
can
guide
solutions
mitigating
impact.
Journal of Materials Science,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 8, 2025
Abstract
Water
contamination
has
become
a
significant
global
issue
in
recent
decades,
with
pollutants,
such
as
heavy
metals,
acids,
organic
solvents,
and
pharmaceutical
waste
contributing
to
environmental
degradation.
Various
techniques
are
employed
for
treating
wastewater,
but
metal–organic
frameworks
(MOFs)
gaining
increasing
attention
due
their
unique
properties.
MOFs
offer
exceptional
porosity,
modular
structures,
high
crystallinity,
customizable
chemical
components,
large
specific
surface
area,
simple
functionalization,
numerous
active
sites.
These
coordination
compounds
consist
of
poly-nuclear
metal
nodes
linkers,
forming
highly
porous
structures.
This
review
focuses
on
MOF-based
membrane
separation
techniques,
including
filtration
(MF),
nanofiltration,
solvent
ultrafiltration
(UF),
microfiltration,
forward
osmosis,
reverse
pervaporation,
distillation,
along
mechanisms
removing
waste.
have
shown
great
promise
enhancing
performance
by
improving
adsorption
capacities,
water
flow
rates,
optimizing
Integrating
materials
like
graphene
oxide,
titania,
silica
further
improved
performance.
Additionally,
green
synthesis
methods
being
developed
create
eco-friendly
sustainable
wastewater
treatment.
demonstrate
effective
capacities
various
contaminants,
antibiotics,
tetracycline,
nitroimidazole,
quinolone.
Functionalizing
groups
been
enhance
efficiency.
Overall,
potential
advancing
treatment
addressing
challenges.
Abstract
In
this
research,
a
novel
metal-organic
framework-modified
biochar
composite
(MIL-88b@BC)
was
created
for
the
first
time
by
modifying
rice
husk
using
excellent
adsorption
properties
of
framework
(MOF),
as
well
reducing
solubility
MOF
substrate,
aiming
to
improve
understanding
characteristics
rare-earth
metal
recycling
and
predict
its
mechanism.
Density
functional
theory
(DFT)
computations
allowed
rationally
constructing
model.
According
DFT
calculations,
primary
processes
involved
in
La
3+
were
π–π
interaction
ligand
exchange,
wherein
surface
hydroxyl
group
played
crucial
role.
MIL-88b@BC
interacted
better
with
than
or
did.
Accompanying
batch
tests
theoretical
conjecture's
verification
demonstrated
that
pseudo-second-order
model
Langmuir
model,
respectively,
provided
good
fit
kinetics
isotherms.
The
maximum
capacity
MOF@BC
(288.89
mg
g
−1
)
achieved
at
pH
6.0,
which
significantly
higher
adsorbents'
previously
documented
capacities.
Confirming
estimations,
BC@MIL-88b
BC.
Additionally,
can
be
recycled
least
four
times.
To
mitigate
growing
scarcity
rare
earth
elements
(REEs)
lessen
their
negative
environmental
effects,
work
laid
path
effectively
treating
substantial
volumes
wastewater
produced
while
mining
REEs.
Highlights
adsorbent
prepared
situ
growth
method.
mechanism
innovatively
investigated
based
on
calculations.
Ligand
exchange
La–O–Fe
formation
dominated
lanthanide
ion
removal.
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