ACS Omega,
Journal Year:
2022,
Volume and Issue:
7(39), P. 34929 - 34943
Published: Sept. 19, 2022
In
recent
times,
nanomaterials
have
been
applied
for
the
detection
and
sensing
of
toxic
gases
in
environment
owing
to
their
large
surface-to-volume
ratio
efficiency.
CO2
is
a
gas
that
associated
with
causing
global
warming,
while
SO2
NO2
are
also
characterized
as
nonbenign
sense
when
inhaled,
they
increase
rate
respiratory
infections.
Therefore,
there
an
explicit
reason
develop
efficient
nanosensors
monitoring
these
environment.
Herein,
we
performed
quantum
chemical
simulation
on
Ca12O12
nanocage
nanosensor
(CO2,
SO2,
NO2)
by
employing
high-level
density
functional
theory
modeling
at
B3LYP-GD3(BJ)/6-311+G(d,p)
level
theory.
The
results
obtained
from
our
studies
revealed
adsorption
energies
-2.01
-5.85
eV,
respectively,
chemisorption
nature,
possessing
energy
-0.69
eV
related
physisorption.
Moreover,
frontier
molecular
orbital
(FMO),
reactivity
descriptors,
noncovalent
interaction
(NCI)
analysis
stable
adsorption,
unstable
adsorption.
Thus,
can
infer
more
than
gas.
Journal of Computational Biophysics and Chemistry,
Journal Year:
2022,
Volume and Issue:
21(08), P. 999 - 1021
Published: Aug. 26, 2022
This
research
is
focused
on
the
sensor
properties
of
pure
and
X-decorated
(X=B,
N,
P
S)
magnesium
oxide
(Mg12O12)
nanocages
for
melamine
(C3H6N6)
molecule
detection
using
density
functional
theory
(DFT)
electronic
structure
approach.
Comparative
adsorption
study
was
carried
out
four
distinct
computational
models
hybrid
functionals:
ωB97XD,
PBE0-D3BJ,
M062X-D3BJ
DSDPBEP86
with
double-hybrid
(DSDPBEP86),
being
superior
model
at
fifth
rung
Jacobi's
ladder,
used
as
reference.
The
atoms-in-molecule
(AIM),
alongside
non-covalent
interactions
(NCIs)
visual
extension
had
been
utilized
in
weak
to
affirm
degree
between
clusters
toxin.
In
all
cases,
this
suggests
that
phenomena
are
best
described
chemisorption
due
negative
enthalpy
observed.
mean
absolute
deviation
(MAD)
root
square
(RMSD)
statistical
approaches
suggest
behavior
possible
adsorptions
be
ranked
follows:
PBE0-D3BJ
(first
rank),
ωB97XD
(second
rank)
finally,
(third
(MAD=0.7846,
0.7870
0.8402)
(RMSD=0.8924,
0.8946
0.9560),
respectively.
These
results
consistent
those
topological
sensing
parameters,
hence,
arriving
a
conclusive
scientific
report
Mg12O12
Mg12PO11
surfaces
exhibit
relatively
better
performances
trapping
(MB).
ChemistrySelect,
Journal Year:
2023,
Volume and Issue:
8(1)
Published: Jan. 2, 2023
Abstract
The
utilization
of
nanomaterials
as
efficient
delivery
systems
to
specific
metabolic
sites
is
essential
for
harnessing
the
utmost
therapeutic
potency
drugs
leading
a
tremendous
quest
in
design
drug
systems.
In
this
present
study,
appropriate
level
quantum
chemical
calculation
by
applying
DFT/ωB97XD/6‐311G+
(d,
p)
method
was
utilized
investigate
effectiveness
C
12
N
12,
and
P
nanocages
alendronate
drug.
properties
an
ideal
nano‐delivery
system
with
regards
potential
constraints
during
fabrication
are
being
considered.
highest
adsorption
energy
observed
interaction
site
CN_CH
−7.355
eV
while
CP_CH
Eads
−3.518
12.
These
studied
suitable
target
site.
Our
results
gap
show
that
good
natural
bond
orbital
analysis
confirms
various
interactions
be
stable.
Non‐covalent
theory
atoms
molecules
were
used
probe
materials
strong
between
nanocages.
Applied Water Science,
Journal Year:
2025,
Volume and Issue:
15(4)
Published: March 12, 2025
The
global
increase
in
plastic
production
has
significantly
contributed
to
the
contamination
of
aquatic
environments
with
MPs.
This
study
examined
adsorption
CV
dye
onto
PS
MPs
ecosystems.
BBD
was
utilized
optimize
conditions
and
evaluate
effects
key
independent
variables
on
process.
sorption
experiments
were
conducted
using
reaction
mixtures
containing
at
levels
ranging
from
0.1
1.5
g/L
concentrations
5
20
mg/L.
pH
samples
adjusted
range
4
10,
while
duration
interaction
varied
between
10
60
min.
findings
revealed
that
optimal
rate
for
(84.96%)
achieved
a
level
12.5
mg/L,
dosage
1
g/L,
7,
an
35
In
this
investigation,
ZP
particles
transitioned
−
45.6
16.8
mV
following
CV.
Furthermore,
kinetics
most
accurately
described
by
pseudo-first-order
model,
demonstrating
high
R2
value
0.99.
Langmuir
isotherm
(R2
=
0.99)
further
confirmed
presence
significant
interactions
molecules
surface
sorbent,
highest
capacity
quantified
6.25
mg/g.
highlights
role
microplastics
as
carriers
harmful
dyes,
such
CV,
environments.
It
underscores
urgent
need
research
into
environmental
consequences
microplastic
pollution
development
strategies
mitigate
their
impact.
