International journal of engineering research in Africa,
Год журнала:
2025,
Номер
73, С. 39 - 60
Опубликована: Май 16, 2025
The
current
study
was
carried
out
by
determining
structural
and
energetic
parameters
to
theoretically
validate
the
experimental
results
of
adsorption
efficiency
amine-functionalized
porous
carbon
for
elimination
Cu
2+
ions
Pb
detail
reaction
mechanism
in
aqueous
medium.
Density
Functional
Theory
calculations,
molecular
dynamics,
Monte
Carlo
simulations
were
used
investigate
enhancement
mechanism.
calculations
performed
using
Dmol3
module
Materials
Studio
program
(MatS)
exchange-correlation
function
M-11L2.
DFT
determined
(PC)
functionalized
ethylene
diamine
(PC-ED).
Indeed,
this
aims
reveal
functionalization
influence
on
improving
(PC).
Overall,
attempts
explain
improved
interactivity
concerning
ions,
compared
reactivity
these
with
group
carboxyl
characterizes
Molecular
dynamics
clarify
interactions
between
or
modelled
presence
absence
(PC–ED)
function.
Hence,
theoretical
showed
that
(C
2
H
4
(NH
)
m
forms
more
ligands
towards
metal
M
interaction
bounds
lower
than
≤
2.5
Å.
same
result
is
shown
small
energy
obtained
range
-1140
-200
kcal/mol
-1200
-600
,
respectively.
Therefore,
ions.
agree
results.
Coatings,
Год журнала:
2023,
Номер
13(8), С. 1405 - 1405
Опубликована: Авг. 10, 2023
This
study
assessed
the
corrosion
inhibitory
and
adsorption
properties
of
two
imidazol
derivatives,
namely
5-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)quinolin-8-ol
(TIMQ)
5-((2-(4-chlorophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinolin-8-ol
(CDIQ),
on
carbon
steel
(CS)
in
1
M
HCl
using
electrochemical
methods,
including
impedance
spectroscopy
(EIS),
potentiodynamic
polarization
measurements
(PDP),
UV–visible
(UV–v),
scanning
electron
microscopy
(SEM),
molecular
modeling.
The
findings
showed
that
TIMQ
CDIQ
were
potent
inhibitors
with
inhibition
efficiencies
94.8%
95.8%,
respectively.
experiments
worked
as
mixed-type
inhibitors,
investigations
supported
improvement
a
protective
layer
for
inhibitor
metal
surface.
Each
was
adsorbed
onto
surfaces,
according
to
Langmuir
method.
shielded
from
acidic
ions
by
an
coating
molecules,
SEM.
Density
functional
theory
(DFT)
calculations
dynamics
(MD)
simulations
used
inspect
results,
good
correlation
found
between
these
results
those
study.
information
can
be
applied
determine
effectiveness
acid
solution.
International journal of engineering research in Africa,
Год журнала:
2025,
Номер
73, С. 39 - 60
Опубликована: Май 16, 2025
The
current
study
was
carried
out
by
determining
structural
and
energetic
parameters
to
theoretically
validate
the
experimental
results
of
adsorption
efficiency
amine-functionalized
porous
carbon
for
elimination
Cu
2+
ions
Pb
detail
reaction
mechanism
in
aqueous
medium.
Density
Functional
Theory
calculations,
molecular
dynamics,
Monte
Carlo
simulations
were
used
investigate
enhancement
mechanism.
calculations
performed
using
Dmol3
module
Materials
Studio
program
(MatS)
exchange-correlation
function
M-11L2.
DFT
determined
(PC)
functionalized
ethylene
diamine
(PC-ED).
Indeed,
this
aims
reveal
functionalization
influence
on
improving
(PC).
Overall,
attempts
explain
improved
interactivity
concerning
ions,
compared
reactivity
these
with
group
carboxyl
characterizes
Molecular
dynamics
clarify
interactions
between
or
modelled
presence
absence
(PC–ED)
function.
Hence,
theoretical
showed
that
(C
2
H
4
(NH
)
m
forms
more
ligands
towards
metal
M
interaction
bounds
lower
than
≤
2.5
Å.
same
result
is
shown
small
energy
obtained
range
-1140
-200
kcal/mol
-1200
-600
,
respectively.
Therefore,
ions.
agree
results.
