The
widespread
application
of
metal-organic
frameworks
(MOFs)
in
wastewater
and
gas
treatment
has
created
an
increasing
demand
for
accurate
rapid
assessment
their
BET
specific
surface
area.
However,
experimental
methods
acquiring
sufficient
statistical
data
are
often
costly
time-consuming.
Therefore,
this
study
proposes
a
dual-stage
stacking
model
with
Gaussian
mixture
model-virtual
sample
generation
(GMM-VSG)
technology
the
area
prediction.
In
study,
90
real
samples
were
selected
from
MOF
database
300
virtual
generated.
performance
on
both
was
evaluated
by
using
four
machine
learning
models,
including
Bayesian
regression
(Bayes),
adaptive
boosting
(AdaBoost),
random
forest
(RF),
extreme
gradient
(XGBoost).
Subsequently,
three
best-performing
models
linear
constructing
two-stage
model,
R2
value
0.974.
Finally,
conditions
adjusted
based
feature
importance
analysis
during
validation
process,
result
shows
that
prediction
accuracy
is
0.943.
This
contributes
to
development
more
efficient
evaluation
methods.
Chinese Physics Letters,
Год журнала:
2024,
Номер
41(7), С. 077103 - 077103
Опубликована: Июнь 1, 2024
Abstract
While
density
functional
theory
(DFT)
serves
as
a
prevalent
computational
approach
in
electronic
structure
calculations,
its
demands
and
scalability
limitations
persist.
Recently,
leveraging
neural
networks
to
parameterize
the
Kohn–Sham
DFT
Hamiltonian
has
emerged
promising
avenue
for
accelerating
computations.
Despite
advancements,
challenges
such
necessity
computing
extensive
training
data
explore
each
new
system
complexity
of
establishing
accurate
machine
learning
models
multi-elemental
materials
still
exist.
Addressing
these
hurdles,
this
study
introduces
universal
model
trained
on
matrices
obtained
from
first-principles
calculations
nearly
all
crystal
structures
Materials
Project.
We
demonstrate
generality
predicting
across
whole
periodic
table,
including
complex
systems,
solid-state
electrolytes,
Moiré
twisted
bilayer
heterostructure,
metal-organic
frameworks.
Moreover,
we
utilize
conduct
high-throughput
crystals
GNoME
datasets,
identifying
3940
with
direct
band
gaps
5109
flat
bands.
By
offering
reliable
efficient
framework
properties,
lays
groundwork
advancements
diverse
fields,
easily
providing
huge
set
also
making
design
table
possible.
ACS Applied Materials & Interfaces,
Год журнала:
2024,
Номер
16(33), С. 43156 - 43170
Опубликована: Авг. 12, 2024
Metal-organic
frameworks
(MOFs)
are
composite
crystalline
materials
created
through
the
coordination
of
metal
ions
and
organic
ligands.
MOFs
have
attracted
extensive
attention
in
biomedical
field
based
on
advantages
internal
porosity,
customizable
facile
surface
modification.
This
review
examines
utilization
drug
delivery
systems,
focusing
research
progress
from
aspects
coloading
intelligent
responsive
carriers,
biological
macromolecule
stabilizers,
self-driving
micro/nanomotors,
multifunctional
living
carriers.
In
addition,
current
challenges
faces
also
discussed.
The
aims
to
provide
a
reference
for
further
application
as
advanced
systems.
Next Nanotechnology,
Год журнала:
2024,
Номер
5, С. 100060 - 100060
Опубликована: Янв. 1, 2024
Microplastics
(MPs)
constitute
a
serious
threat
to
the
environment
due
their
pervasiveness
and
potential
negative
effects
on
various
life
forms.
The
quest
for
novel
methods
targeting
degradation
of
MPs
has
increased
in
recent
years.
Recent
studies
research,
focussed
techniques
like
biodegradation,
thermal
degradation,
pyrolization
nanoparticle-mediated
microplastic
as
prominent
way
overcome
this
issue.
In
realm
emerging
methodologies,
metal-organic
frameworks
(MOFs)
exhibit
significant
degradation.
MOFs
are
highly
porous
2D
or
3D
materials
with
large
surface
area,
adaptable
chemical
composition,
configurable
pore
size.
These
properties
render
suitable
adsorption
MPs.
efficacy
MOF-mediated
is
dependent
type
MOF,
size,
shape
MPs,
environmental
conditions.
They
also
sustainable,
efficient,
materials,
making
them
suited
This
review
examines
diverse
methodologies
encompassing
processes
such
hydrolysis,
oxidation,
photo-degradation,
bio-mimicking,
phase
transformation,
photoelectrochemical
mechanisms.
Future
research
prospects
application
MP
have
been
addressed.
still
its
infancy,
but
it
represent
advancement
area.
last
section
covers
field's
obstacles
constraints,
including
ways
use
clean-up
that
economical,
environmentally
friendly,
technically
comprehensive.
