The
capacity
of
South
African
Heulandite
(HEU)
zeolite
to
remove
Pb2+
and
Cd2+
ions
from
aqueous
solution
was
investigated
using
batch
experiments
molecular
simulations
studies.
effect
different
factors
on
the
adsorption
these
onto
investigated;
contact
time,
initial
metal
ion
concentration
amount
HEU
adsorbent.
Molecular
done
Monte
Carlo
density
functional
theory.
Experimental
results
obtained
indicate
that
maximum
for
two
occur
at
pH
5
after
240
minutes
time.
percent
removal
water
by
were
49.9%
29.2%,
respectively
which
agrees
with
simulation
43.4%
26.2%.
follows
Langmuir
isotherm.
From
findings,
window
is
equidistant
adjacent
oxygen
atoms
within
structure
while
adsorbed
in
upper
left
side
8-ring
window.
It
observed
performance
can
significantly
be
improved
doping
germanium,
aluminum,
thallium
indium,
sodium
cations.
These
application
as
an
adsorbent
holds
a
great
promise
heavy
solutions.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100532 - 100532
Опубликована: Фев. 8, 2024
Several
factors,
including
environment,
behaviours,
and
heredity,
influence
the
development
of
hypertension.
The
title
compound
dopamine
D1
receptor
agonist
named
(4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol
(4S4D4T)
is
one
most
important
neurotransmitters
associated
with
numerous
neural
disorders.
Using
DFT
quantum
chemical
simulations,
vibrational,
electrical,
structural
possessions
heading
were
predicted.
To
carry
out
computational
investigations,
a
highly
compatible
method
entitled
B3LYP
basis
set
was
adopted.
Vibrational
Modes
functional
groups
PED
values
calculated
using
VEDA
software
to
compute
geometric
dimensions
assign
fundamental
vibrations.
gas
solvent
phases,
MEP
differentiates
between
nucleophilic
electrophilic
sites
creates
distribution
for
charge
molecules.
observed
wavelength
(TDSCF)
UV-Vis
spectra
various
solvents
phases
compared.
NBO
approach
provides
an
understanding
electron
delocalization
that
results
from
hyperconjugation.
FUKUI
analysis
used
determine
area
site
reaction.
Electron
density's
topological
carried
QTAIM
theory.
ADME
(Absorption,
Distribution,
Metabolism,
Excretion)
profiles
are
produced
Swiss
online
tool.
In
summary,
this
dissertation
offers
thorough
examination
evaluates
impact
particular
pharmaceuticals
on
solvation
enzyme
efficiency
combination
spectral
quantitative
computing
methodologies.
Therefore,
plans
further
research
can
profit
immensely
by
information
gathered.
protein-ligand
docking
Auto
Dock
proteins
suggest
molecule
has
pharmaceutical
properties
against
receptors.
