Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Дек. 30, 2024
Herein,
we
discuss
the
structure-function
of
biomimetic
imidazole-quartet
substrates
(I-quartets)
obtained
through
adaptive
self-assembly
octyl-ureido-polyol
structures
in
polyamide
membranes
designed
as
adsorbents.
Molecular
dynamics
(MD)
and
well-tempered
metadynamics
simulations
are
utilized
to
examine
ion
contaminants'
adsorption
process
dynamic
behaviors
onto
alkylureido-ethylimidazoles
with
well-defined
supramolecular
structures.
Moreover,
atoms-in-molecules
(AIM)
analysis
identified
multiple
types
atomic
interactions
between
contaminant
molecules
substrates.
The
results
demonstrate
that
I-quartets
hydrophobic
tails
significantly
enhance
species
aquatic
environment.
Descriptors
involving
interaction
energies
mean
square
displacement,
radial
distribution
function,
root-mean-square
deviation,
number
hydrogen
bonds,
solvent-accessible
surface
area
estimated
from
simulation
trajectories
study
this
process.
system
containing
PO
Reviews in Inorganic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Сен. 27, 2024
Abstract
Water
treatment
plays
a
crucial
role
in
meeting
the
growing
demand
for
water
and
preventing
future
shortages.
The
unique
adaptable
arbitrary,
physical,
chemical
properties
of
carbon
nanotubes
(CNTs)
make
them
an
attractive
candidate
use
treatment.
CNTs
are
employed
environmental
applications
because
their
exceptional
adsorbent,
mechanical,
characteristics.
Functional
groups
chemically
or
physically
modify
pure
CNTs,
improving
desalination
extraction
capabilities.
advantages
CNT-based
composites,
such
as
antifouling
performance,
excellent
selectivity,
higher
permeability,
reassure
us
effectiveness
This
review
comprehensively
discusses
structural
features
synthetic
methods
CNTs.
functionalization
pros
cons
functionalized
CNT
materials
also
discussed.
Pharmaceutical
compounds
often
manufactured
using
batch
processes,
resulting
production
various
products
wastewater.
occurrence
pharmaceutical
drinking
arises
from
two
distinct
origins:
industry’s
manufacturing
procedures
widespread
compounds,
which
leads
to
presence
urban
agricultural
nanomaterials
effectively
removing
waste
wastewater
through
adsorption
photocatalytic
processes.
Lastly,
approach
is
discussed
develop
better.
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Дек. 30, 2024
Herein,
we
discuss
the
structure-function
of
biomimetic
imidazole-quartet
substrates
(I-quartets)
obtained
through
adaptive
self-assembly
octyl-ureido-polyol
structures
in
polyamide
membranes
designed
as
adsorbents.
Molecular
dynamics
(MD)
and
well-tempered
metadynamics
simulations
are
utilized
to
examine
ion
contaminants'
adsorption
process
dynamic
behaviors
onto
alkylureido-ethylimidazoles
with
well-defined
supramolecular
structures.
Moreover,
atoms-in-molecules
(AIM)
analysis
identified
multiple
types
atomic
interactions
between
contaminant
molecules
substrates.
The
results
demonstrate
that
I-quartets
hydrophobic
tails
significantly
enhance
species
aquatic
environment.
Descriptors
involving
interaction
energies
mean
square
displacement,
radial
distribution
function,
root-mean-square
deviation,
number
hydrogen
bonds,
solvent-accessible
surface
area
estimated
from
simulation
trajectories
study
this
process.
system
containing
PO
