Molecular simulation-based insights into dye pollutant adsorption: A perspective review
Iman Salahshoori,
No information about this author
Qilin Wang,
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Marcos A.L. Nobre
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et al.
Advances in Colloid and Interface Science,
Journal Year:
2024,
Volume and Issue:
333, P. 103281 - 103281
Published: Aug. 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.
Language: Английский
A critical review of Allura red removal from water: advancements in adsorption and photocatalytic degradation technologies, and future perspectives
Journal of environmental chemical engineering,
Journal Year:
2024,
Volume and Issue:
12(6), P. 114843 - 114843
Published: Nov. 17, 2024
Language: Английский
Valorization of wheat straw through enhancement of cellulose accessibility, xylan elimination and lignin removal by choline chloride:p-toluenesulfonic acid pretreatment
Qianqian Gao,
No information about this author
Zhengyu Tang,
No information about this author
Yu-Cai He
No information about this author
et al.
International Journal of Biological Macromolecules,
Journal Year:
2025,
Volume and Issue:
unknown, P. 140335 - 140335
Published: Jan. 1, 2025
Language: Английский
ZnO NPs-modified biochar derived from banana peels for adsorptive removal of methylene blue from water
Reem A. Essa,
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Mohamed Abd El‐Aal,
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A. Sedky
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et al.
Journal of Molecular Structure,
Journal Year:
2024,
Volume and Issue:
1321, P. 139821 - 139821
Published: Aug. 30, 2024
Language: Английский
Adsorption of synthetic cationic dyes from water (experimental, DFT and Monte Carlo studies) and treatment of real industrial wastewater using dextrose compound-modified layered double hydroxide
Youssef Rachid,
No information about this author
Abdallah El-Asri,
No information about this author
Jamila El Gaayda
No information about this author
et al.
Process Safety and Environmental Protection,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 1, 2024
Language: Английский
A state-of-the-art review of explicit multicomponent isotherm models for the modeling of equilibrium data: From fundamentals to applications
Qili Hu,
No information about this author
Liting Hao,
No information about this author
Qiuming Pei
No information about this author
et al.
Separation and Purification Technology,
Journal Year:
2025,
Volume and Issue:
unknown, P. 132202 - 132202
Published: Feb. 1, 2025
Language: Английский
The Sword of Damocles: Microplastics and the molecular dynamics of sulfamonomethoxine revealed
Chunrui Liu,
No information about this author
Zitong Zhao,
No information about this author
Jia Sui
No information about this author
et al.
Ecotoxicology and Environmental Safety,
Journal Year:
2024,
Volume and Issue:
285, P. 117058 - 117058
Published: Sept. 19, 2024
Language: Английский
Comparative theoretical analysis on the adsorption of cationic and anionic on metal iodides in water
Inorganic Chemistry Communications,
Journal Year:
2024,
Volume and Issue:
unknown, P. 113595 - 113595
Published: Nov. 1, 2024
Language: Английский
Mechanistic Insights into the Adsorption of Cationic Crystal Violet onto Sepiolite: A Comprehensive Study Combining Experimental and Theoretical Approaches
Khachay Abdelhak,
No information about this author
Cherifi Hakima,
No information about this author
Yous Radia
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et al.
Journal of Molecular Structure,
Journal Year:
2024,
Volume and Issue:
unknown, P. 140944 - 140944
Published: Nov. 1, 2024
Language: Английский
Synthesis of a New Composite Material Derived from Cherry Stones and Sodium Alginate—Application to the Adsorption of Methylene Blue from Aqueous Solution: Process Parameter Optimization, Kinetic Study, Equilibrium Isotherms, and Reusability
Journal of Composites Science,
Journal Year:
2024,
Volume and Issue:
8(10), P. 402 - 402
Published: Oct. 3, 2024
Purifying
polluted
water
is
becoming
a
crucial
concern
to
meet
quantity
and
quality
demands
as
well
ensure
the
resource’s
sustainability.
In
this
study,
new
material
was
prepared
from
cherry
stone
powder
sodium
alginate,
its
capacity
remove
methylene
blue
(MB)
determined.
The
characterization
of
resulting
product,
performed
via
scanning
electron
microscopy
(SEM)
Fourier-transform
infrared
spectroscopy
(FTIR),
revealed
that
raw
considered
for
synthesis
successfully
embedded
in
polymeric
matrix.
impact
three
main
working
parameters
(pH
3–9,
adsorbent
dose
50–150
g/L,
contact
time
60–180
min)
on
retention
MB
evaluated
through
response
surface
methodology
with
Box–Behnken
design.
optimal
settings,
removal
efficiency
80.46%
maximum
sorption
0.3552
mg/g
were
recorded.
followed
pseudo-second-order
kinetic
suitably
described
by
Freundlich,
Khan,
Redlich–Peterson,
Sips
isotherm
models.
experimental
results
show
synthesized
composite
can
be
used
at
least
successive
cycles
adsorption.
From
these
findings,
it
concluded
use
cherry-stone-based
environmentally
friendly,
efficacious
contaminants
environment.
Language: Английский