Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach
Journal of Molecular Liquids,
Journal Year:
2024,
Volume and Issue:
410, P. 125592 - 125592
Published: July 20, 2024
Heavy
metals
pose
a
significant
threat
to
ecosystems
and
human
health
because
of
their
toxic
properties
ability
bioaccumulate
in
living
organisms.
Traditional
removal
methods
often
fall
short
terms
cost,
energy
efficiency,
minimizing
secondary
pollutant
generation,
especially
complex
environmental
settings.
In
contrast,
molecular
simulation
offer
promising
solution
by
providing
in-depth
insights
into
atomic
interactions
between
heavy
potential
adsorbents.
This
review
highlights
the
for
removing
types
pollutants
science,
specifically
metals.
These
powerful
tool
predicting
designing
materials
processes
remediation.
We
focus
on
specific
like
lead,
Cadmium,
mercury,
utilizing
cutting-edge
techniques
such
as
Molecular
Dynamics
(MD),
Monte
Carlo
(MC)
simulations,
Quantum
Chemical
Calculations
(QCC),
Artificial
Intelligence
(AI).
By
leveraging
these
methods,
we
aim
develop
highly
efficient
selective
unravelling
underlying
mechanisms,
pave
way
developing
more
technologies.
comprehensive
addresses
critical
gap
scientific
literature,
valuable
researchers
protection
health.
modelling
hold
promise
revolutionizing
prediction
metals,
ultimately
contributing
sustainable
solutions
cleaner
healthier
future.
Language: Английский
Biopolymer‑carbonaceous composites, progress, and adsorptive mitigation of water pollutants
Ibrahim Khan,
No information about this author
Nisar Ali,
No information about this author
Yan Jin
No information about this author
et al.
International Journal of Biological Macromolecules,
Journal Year:
2024,
Volume and Issue:
274, P. 133379 - 133379
Published: June 25, 2024
Language: Английский
Highly efficient removal of Pb2+ and Cd2+ on MgAl-LDH modified with carbon dots, citric acid and amino silane: Kinetic, isothermal and mechanistic studies
Zhong‐Ying Shen,
No information about this author
Quanwei Li,
No information about this author
Xiaorong Wei
No information about this author
et al.
Journal of environmental chemical engineering,
Journal Year:
2024,
Volume and Issue:
12(5), P. 113601 - 113601
Published: July 23, 2024
Language: Английский
Construction of Imprinted Bacterial Cellulose Composite Membranes for Selective Adsorption of Cesium from Low Concentration Radioactive Wastewater
ACS Applied Nano Materials,
Journal Year:
2024,
Volume and Issue:
7(16), P. 19233 - 19243
Published: Aug. 15, 2024
Cesium-137
(Cs(I))
is
highly
hazardous
in
low-level
wastewater
and
a
major
problem
nuclear
wastewater.
Its
effective
removal
from
contaminated
crucial
to
ensuring
environmental
safety
public
health.
In
this
study,
cesium
ion-imprinted
composite
membranes
(I-DBC)
were
developed
for
selective
separation
of
Cs(I)
using
dopamine
modification
ion-imprinting
techniques.
Bacterial
cellulose
(BC)
was
used
as
carrier
the
membrane
matrix,
adsorption
capacity
material
greatly
improved
after
hydrophilic
mimetic
bonding
ion
blotting
Rapid
ions
low
concentration
energy
realized.
The
researchers
conducted
both
static
dynamic
experiments
on
evaluate
performance
I-DBC
membranes.
results
showed
that
more
compatible
with
Langmuir
model
adsorbed
mainly
by
chemical
monolayer
adsorption,
maximum
50.016
mg
g–1
under
optimal
conditions.
wastewater,
4.093
g–1.
Furthermore,
during
permeation
experiments,
breakthrough
point
approximately
20
min.
demonstrated
good
flux
properties,
which
underscores
its
potential
practical
application
treatment
findings
suggest
holds
promising
prospects
efficient
water,
contributing
safer
management.
Language: Английский
Synthesis and characterization of carbonaceous materials for lead adsorption
Benyapha Glingasorn,
No information about this author
Wei Yang,
No information about this author
Sarute Ummartyotin
No information about this author
et al.
Resources Chemicals and Materials,
Journal Year:
2025,
Volume and Issue:
unknown, P. 100103 - 100103
Published: March 1, 2025
Language: Английский
Valorizing wood to toxic heavy metal ions biosorbent through in situ sulfation of its cellulose
Huashuang Huo,
No information about this author
Jiali Xu,
No information about this author
Hewei Hou
No information about this author
et al.
International Journal of Biological Macromolecules,
Journal Year:
2025,
Volume and Issue:
309, P. 142835 - 142835
Published: April 5, 2025
Language: Английский
Structural design of cellulose derivative-modified chitosan adsorbents for arsenic removal: Machine learning modeling, Box-Behnken design, Optuna hyperparameter tuning, and molecular dynamics
Biochemical Engineering Journal,
Journal Year:
2025,
Volume and Issue:
unknown, P. 109800 - 109800
Published: May 1, 2025
Language: Английский
Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight
Mohammad Khajavian,
No information about this author
Sadegh Kaviani,
No information about this author
Irina Piyanzina
No information about this author
et al.
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Journal Year:
2024,
Volume and Issue:
690, P. 133803 - 133803
Published: March 26, 2024
Language: Английский
Co-precipitation fabrication of cellulose/chitosan-aniline grafted composites for efficient removal of Pb2+ ions from aqueous solution
Jie Li,
No information about this author
Qian Zhang,
No information about this author
Bowen Chen
No information about this author
et al.
International Journal of Biological Macromolecules,
Journal Year:
2024,
Volume and Issue:
unknown, P. 139383 - 139383
Published: Dec. 1, 2024
Language: Английский
Synthesis and Characterization Materials Modern (CMC-Fe3O4-Chitosan-TiO2) As Portable Adsorbent Toxic Metal (Hg) and Dye Substance (Rh B)
Kaharuddin Kahar
No information about this author
Advance Sustainable Science Engineering and Technology,
Journal Year:
2024,
Volume and Issue:
6(3), P. 02403018 - 02403018
Published: July 27, 2024
The
synthesis
of
the
portable
adsorbent
material
CMC-Fe3O4-Chitosan-TiO2
begins
by
inserting
CMC-Chitosan
mixture
into
leaching
solution.
Next,
concentrated
NaOH
and
3%
CaCl2
were
added,
then
decanted
dried
at
room
temperature.
After
that,
composite
was
coated
with
TiO2
in
an
oven
a
temperature
below
100
oC.
success
indicated
presence
specific
absorption
FT-IR.
3429
cm-1
hydroxyl
group,
2926
for
CH/CH3
1631
carbonyl
group
(C=O),
1642
which
is
as
well
)
(
400-600
cm-1.
In
addition,
different
surface
morphology
formed
from
its
basic
components
based
on
SEM
characterization
sails.
Adsorption
test
results
Hg
(II)
metal
ions
53%
while
dyes
38%
time
40
minutes.
This
research
good
handling
watermaster
Language: Английский