The
chlorinated
biphenyl
ether
triclosan
(TCS),
used
as
a
disinfectant
in
health
care
settings
and
various
personal
products,
is
an
emerging
organic
contaminant
of
significant
concern.
Adsorption-based
methods
have
been
proposed
one
potential
pathway
for
the
removal
TCS
from
wastewaters.
Hydrophobic
high-silica
zeolites
could
constitute
suitable
adsorbent
materials
such
applications.
In
order
to
gauge
impact
pore
size,
topology,
framework
composition,
adsorption
six
different
all-silica
(AFI,
BEA,
CFI,
FAU,
IFR,
MOR
frameworks)
two
highly
siliceous
protonated
(H-FAU,
H-MOR)
was
investigated
using
dispersion-corrected
density
functional
theory
(DFT).
While
size
found
affect
interaction
strength,
rather
flexible
molecule
can
adjust
shapes,
resulting
very
similar
energies
most
zeolites.
Although
with
enhanced
zeolites,
affinity
towards
water
increases
even
more.
DFT-based
molecular
dynamics
simulations
co-adsorption,
H2O
molecules
quickly
replace
vicinity
protons,
deprotonating
forming
positively
charged
clusters.
addition
delivering
atomic-level
insights
into
adsorption,
calculations
indicate
that
fine-tuning
concurrent
maximization
hydrophobicity
should
promising
strategy
develop
optimized
zeolite
adsorbents
removal.
Journal of Molecular Liquids,
Journal Year:
2024,
Volume and Issue:
410, P. 125513 - 125513
Published: July 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.
ChemistryOpen,
Journal Year:
2024,
Volume and Issue:
13(7)
Published: Feb. 22, 2024
Abstract
Adsorption
energies
obtained
from
dispersion‐corrected
density
functional
theory
(DFT)
calculations
show
a
considerable
dependence
on
the
choice
of
exchange‐correlation
and
dispersion
correction.
A
number
investigations
have
employed
different
approaches
to
compute
adsorption
small
molecules
in
zeolites,
using
reference
values
high‐level
and/or
experiments.
Such
comparative
studies
are
lacking
for
larger
organic
such
as
pharmaceuticals
or
personal
care
products,
despite
their
potential
relevance
applications,
e.
g
.,
contaminant
removal
drug
delivery.
The
present
study
aims
fill
this
gap
by
comparing
and,
selected
cases,
equilibrium
structures
emerging
contaminants
adsorbed
MOR‐
FAU‐type
all‐silica
zeolites.
total
13
DFT
compared,
including
methods
pairwise
correction
well
non‐local
van
der
Waals
functionals.
While
absolute
vary
widely,
qualitative
trends
across
set
zeolite‐guest
combinations
not
strongly
dependent
functional.
For
cluster
models,
compared
coupled
(DLPNO‐CCSD(T))
calculations.
Although
all
deliver
systematically
more
negative
than
reference,
tendency
is
least
pronounced
rev‐vdW‐DF2
Catalysts,
Journal Year:
2025,
Volume and Issue:
15(2), P. 174 - 174
Published: Feb. 13, 2025
The
combination
of
TiO2
with
zeolites
has
emerged
as
a
transformative
strategy
to
enhance
photocatalytic
performance
for
environmental
applications.
zeolites’
regular
pore
structure,
high
surface
area,
and
adsorption
capacity
the
properties
allows
synergistic
effects,
significantly
improving
removal
organic
pollutants
hazardous
substances
from
water.
This
review
provides
comprehensive
analysis
TiO2–zeolite
composites,
focusing
on
their
synthesis,
structural
characteristics,
mechanisms.
Advances
in
characterization
material
computational
are
applied
explain
relationship
between
structure
catalytic
activity.
Environmental
applications
such
water
purification
renewable
energy
production
critically
evaluated,
highlighting
potential
addressing
pressing
global
challenges.
also
addresses
key
challenges,
including
stability,
scalability
synthesis
methods,
cost-effectiveness,
while
presenting
future
perspectives
development
application
composites
sustainable
catalysis.
The
pollution
of
water
resources
by
pharmaceuticals
and
agents
personal
care
products
(PPCPs)
poses
an
increasingly
pressing
issue
that
has
received
considerable
attention
from
scientists
government
agencies
alike.
Hydrophobic
zeolites
can
serve
as
selective
adsorbents
to
remove
these
contaminants
aqueous
solution.
So
far,
the
adsorption
PPCPs
in
often
been
investigated
case
studies
focusing
on
a
small
number
one
or
few
zeolites.
We
present
computational
screening
approach
investigate
interaction
53
with
14
all-silica
zeolites,
aiming
at
more
comprehensive
understanding
factors
are
beneficial
for
strong
host-guest
thus
efficient
adsorption.
systems
modelled
classical
force
field
level
theory,
allowing
treatment
large
PPCP-zeolite
combinations
evaluated
terms
energy
between
PPCP
zeolite
framework.
For
selected
additional
Free
Energy
Perturbation
simulations
employed
compute
Energies
Transfer
phase
adsorbed
state.
These
results
starting
point
experimental
relevant
combination
in-depth
theoretical
investigations.
Furthermore,
calculations
provide
guidelines
design
composite
materials
even
new
frameworks
enhanced
properties.
Ecotoxicology and Environmental Safety,
Journal Year:
2024,
Volume and Issue:
277, P. 116320 - 116320
Published: April 22, 2024
In
this
study,
the
impact
of
calcination
zeolites
on
ecotoxicity
carbamazepine
solutions
in
two
matrices,
water
and
synthetic
sewage,
was
assessed.
Two
types
were
tested:
natural
zeolite,
form
a
zeolite
rock
consisting
mainly
clinoptilolite,
type
5
A.
Additionally,
calcined
at
temperature
200
°C.
The
kinetics
adsorption
aqueous
sewage
matrix
determined.
Higher
capacity
obtained
for
as
well
after
process.
Considering
highest
fastest
uptake
observed
calcination.
case
ecotoxicity,
before
most
toxic
towards
Raphidocelis
subcapitata,
next
Aliivibrio
fischeri
Daphnia
magna,
regardless
to
type.
differentiation
toxicity
regarding
observed,
algae
bacteria,
higher
demonstrated
by
matrix,
while
crustaceans—the
matrix.
After
process,
decreased
34.5–60.9
%
R.
33–39
55–60
D.
thus
confirming
effectiveness
proposed
method
immobilization.
ChemPhysChem,
Journal Year:
2024,
Volume and Issue:
unknown
Published: June 11, 2024
Abstract
The
pollution
of
water
resources
by
pharmaceuticals
and
agents
personal
care
products
(PPCPs)
poses
an
increasingly
pressing
issue
that
has
received
considerable
attention
from
scientists
government
agencies
alike.
Hydrophobic
zeolites
can
serve
as
selective
adsorbents
to
remove
these
contaminants
aqueous
solution.
So
far,
the
adsorption
PPCPs
in
often
been
investigated
case
studies
focusing
on
a
small
number
one
or
few
zeolites.
We
present
computational
screening
approach
investigate
interaction
53
with
14
all‐silica
zeolites,
aiming
at
more
comprehensive
understanding
factors
are
beneficial
for
strong
host‐guest
thus
efficient
adsorption.
systems
modelled
classical
force
field
level
theory,
allowing
treatment
large
PPCP‐zeolite
combinations
evaluated
terms
energy
between
PPCP
zeolite
framework.
For
selected
additional
Free
Energy
Perturbation
simulations
employed
compute
Energies
Transfer
phase
adsorbed
state.
These
results
starting
point
experimental
relevant
combination
in‐depth
theoretical
investigations.
Environmental Science Advances,
Journal Year:
2023,
Volume and Issue:
2(8), P. 1082 - 1098
Published: Jan. 1, 2023
The
adsorption
of
triclosan
in
highly
siliceous
zeolites
was
studied
with
electronic
structure
calculations,
delivering
insights
into
the
impact
pore
size,
shape,
and
hydrophobicity
on
affinity
towards
this
emerging
organic
contaminant.
The
pollution
of
water
resources
by
pharmaceuticals
and
agents
personal
care
products
(PPCPs)
poses
an
increasingly
pressing
issue
that
has
received
considerable
attention
from
scientists
government
agencies
alike.
Hydrophobic
zeolites
can
serve
as
selective
adsorbents
to
remove
these
contaminants
aqueous
solution.
So
far,
the
adsorption
PPCPs
in
often
been
investigated
case
studies
focusing
on
a
small
number
one
or
few
zeolites.
We
present
computational
screening
approach
investigate
interaction
53
with
14
all-silica
zeolites,
aiming
at
more
comprehensive
understanding
factors
are
beneficial
for
strong
host-guest
thus
efficient
adsorption.
systems
modelled
classical
force
field
level
theory,
allowing
treatment
large
PPCP-zeolite
combinations
evaluated
terms
energy
between
PPCP
zeolite
framework.
For
selected
additional
Free
Energy
Perturbation
simulations
employed
compute
Energies
Transfer
phase
adsorbed
state.
These
results
starting
point
experimental
relevant
combination
in-depth
theoretical
investigations.
Furthermore,
calculations
provide
guidelines
design
composite
materials
even
new
frameworks
enhanced
properties.
