Scientific Reports,
Journal Year:
2024,
Volume and Issue:
14(1)
Published: April 15, 2024
Abstract
This
study
explores
the
potential
of
photocatalytic
degradation
using
novel
NML-BiFeO
3
(noble
metal-incorporated
bismuth
ferrite)
compounds
for
eliminating
malachite
green
(MG)
dye
from
wastewater.
The
effectiveness
various
Gaussian
process
regression
(GPR)
models
in
predicting
MG
is
investigated.
Four
GPR
(Matern,
Exponential,
Squared
and
Rational
Quadratic)
were
employed
to
analyze
a
dataset
1200
observations
encompassing
experimental
conditions.
have
considered
ten
input
variables,
including
catalyst
properties,
solution
characteristics,
operational
parameters.
Exponential
kernel-based
model
achieved
best
performance,
with
near-perfect
R
2
value
1.0,
indicating
exceptional
accuracy
degradation.
Sensitivity
analysis
revealed
time
as
most
critical
factor
influencing
degradation,
followed
by
pore
volume,
loading,
light
intensity,
type,
pH,
anion
surface
area,
humic
acid
concentration.
highlights
complex
interplay
between
these
factors
process.
reliability
was
confirmed
outlier
detection
William’s
plot,
demonstrating
minimal
number
outliers
(66–71
data
points
depending
on
model).
indicates
robustness
utilized
development.
suggests
that
composites
hold
promise
wastewater
treatment
models,
particularly
Matern-GPR,
offer
powerful
tool
Identifying
fundamental
properties
can
expedite
application
,
leading
optimized
processes.
Overall,
this
provides
valuable
insights
into
machine
learning
efficient
removal
ACS Applied Materials & Interfaces,
Journal Year:
2023,
Volume and Issue:
15(26), P. 31185 - 31205
Published: June 21, 2023
The
effect
of
the
COVID-19
pandemic
on
accumulation
environmental
pollutants
has
been
significant.
In
that
way,
waste
management
systems
have
faced
problems,
and
amount
hazardous
medical
wastes
increased.
As
pharmaceuticals
associated
with
treatment
enter
environment,
aquatic
terrestrial
ecosystems
negatively
impacted,
potentially
disrupting
natural
processes
harming
life.
This
analysis
seeks
to
appraise
potential
mixed
matrix
membranes
(MMMs)
composed
Pebax
1657-g-chitosan-polyvinylidene
fluoride
(PEX-g-CHS-PVDF)-bovine
serum
albumin
(BSA)@ZIF-CO3-1
as
adsorbents
for
removing
remdesivir
(REMD)
nirmatrelvir
(NIRM)
from
aqueous
environments.
An
in
silico
study
was
conducted
explore
adsorption
characteristics,
physicochemical
properties,
structural
features
these
MMMs,
employing
quantum
mechanical
(QM)
calculations,
molecular
dynamics
(MD)
simulations,
Monte
Carlo
(MC)
simulations
research
methodologies.
Incorporating
BSA@ZIF-CO3-1
into
PEX-g-CHS-PVDF
polymer
improved
properties
MMMs
by
promoting
compatibility
interfacial
adhesion
between
two
materials,
facilitated
electrostatic
interactions,
van
der
Waals
forces,
hydrogen
bonding.
Investigation
interaction
mechanism
title
pharmaceutical
surfaces
along
description
their
behavior,
also
applying
MD
MC
approaches.
Our
observations
indicate
behavior
REMD
NIRM
is
influenced
size,
shape,
presence
functional
groups.
Molecular
simulation
demonstrated
MMM
membrane
a
highly
suitable
adsorbent
drugs,
higher
affinity
toward
adsorption.
emphasizes
significance
computational
modeling
developing
practical
strategies
eliminating
drug
contaminants
wastewater.
knowledge
obtained
through
our
QM
calculations
can
assist
creating
more
efficient
resulting
cleaner
healthier
environment.
Journal of Materials Chemistry A,
Journal Year:
2023,
Volume and Issue:
11(47), P. 26127 - 26151
Published: Jan. 1, 2023
Gastrointestinal
drug
pollutants
pose
environmental
risks.
Our
study
explores
the
adsorption
of
famotidine
(FA)
and
pantoprazole
(PA)
using
Au-ddoped@ZIF-90-gglycerol
adsorbent
(A@Z/G),
emphasizing
pH-sensitive
effects
on
ecosystems.
ACS Applied Materials & Interfaces,
Journal Year:
2024,
Volume and Issue:
16(20), P. 26685 - 26712
Published: May 9, 2024
The
ubiquitous
presence
of
pharmaceutical
pollutants
in
the
environment
significantly
threatens
human
health
and
aquatic
ecosystems.
Conventional
wastewater
treatment
processes
often
fall
short
effectively
removing
these
emerging
contaminants.
Therefore,
development
high-performance
adsorbents
is
crucial
for
environmental
remediation.
This
research
utilizes
molecular
simulation
to
explore
potential
novel
modified
metal-organic
frameworks
(MOFs)
pollutant
removal,
paving
way
design
efficient
strategies.
Utilizing
UIO-66,
a
robust
MOF,
as
base
material,
we
developed
UIO-66
functionalized
with
chitosan
(CHI)
oxidized
(OCHI).
These
MOFs'
physical
chemical
properties
were
first
investigated
through
various
characterization
techniques.
Subsequently,
dynamics
(MDS)
Monte
Carlo
(MCS)
employed
elucidate
adsorption
mechanisms
rosuvastatin
(ROSU)
simvastatin
(SIMV),
two
prevalent
pollutants,
onto
nanostructures.
MCS
calculations
demonstrated
significant
enhancement
energy
by
incorporating
CHI
OCHI
into
UIO-66.
increased
ROSU
from
-14,522
-16,459
kcal/mol
SIMV
-17,652
-21,207
kcal/mol.
Moreover,
MDS
reveals
rejection
rates
neat
be
at
40%,
rising
60
70%
OCHI.
Accumulation
increase
4
Å
6
9
UIO-CHI
UIO-OCHI.
Concentration
analysis
shows
surges
50
90%,
accumulation
increasing
11
Functionalizing
enhanced
capacity
selectivity
SIMV.
Abundant
hydroxyl
amino
groups
facilitated
strong
interactions,
improving
performance
over
that
unmodified
Surface
functionalization
plays
vital
role
customizing
MOFs
removal.
insights
guide
next-gen
adsorbent
development,
offering
high
efficiency
treatment.
Scientific Reports,
Journal Year:
2023,
Volume and Issue:
13(1)
Published: June 18, 2023
This
study
delves
into
the
interaction
between
benzodiazepine
(BZD)
drugs
and
2-hydroxypropyl-β-cyclodextrin
(2HPβCD),
a
cyclodextrin
(CD)
known
to
improve
drug
delivery
enhance
therapeutic
outcomes.
We
find
that
2HPβCD's
atoms
become
more
rigid
in
presence
of
chlordiazepoxide
(CDP),
clonazepam
(CLZ),
diazepam
(DZM),
whereas
they
flexible
nordazepam
(NDM)
nitrazepam
(NZP).
also
investigated
structure
2HPβCD
found
loading
these
increases
both
area
volume
cavity,
making
it
suitable
for
delivery.
Moreover,
this
research
all
exhibited
negative
values
binding
free
energy,
indicating
thermodynamic
favorability
improved
solubility.
The
energy
order
BZDs
was
consistent
molecular
dynamics
Monte
Carlo
methods,
with
CDP
DZM
having
highest
affinity
binding.
analyzed
contribution
different
energies
carrier
Van
der
Waals
is
primary
component.
Our
results
indicate
number
hydrogen
bonds
2HPβCD/water
slightly
decreases
BZDs,
but
bond's
quality
remains
constant.
