Applied and Computational Engineering,
Journal Year:
2025,
Volume and Issue:
123(1), P. 119 - 133
Published: Jan. 7, 2025
Decarbonization
and
development
of
clean
energy
has
long
been
a
challenge
require
the
reconstruction
consumption.
Hydrogen
emerges
as
promising
alternative
source
due
to
its
high
hear
capacity
negligible
carbon
emission.
However,
there
exist
lack
effective
efficient
approach
store,
transport,
recover
hydrogen
for
utilization.
Solid
materials
hold
promises
resolve
challenge.
Metal-organic
frameworks
(MOFs)
is
class
hybrid
organic
inorganic
that
exhibit
porosity
diverse
chemistry
rendering
them
suitable
gas
storage
separation.
Screening
optimal
MOFs
becomes
persistent
research
pursuit
infinite
number
MOF
materials.
Herein,
we
propose
computational
data-drive
throughput
screening
pipeline
storage.
We
generated
over
database
with
2000
prototypes
optimized
structures.
The
capacities
these
were
predicted
identification
top-performing
investigation
structure-property
relationships.
identify
top
candidates
superior
performance
than
reference
synthesizability.
relationship
between
metal
chemistry,
topology
revealed
future
experimental
guidance.
Materials,
Journal Year:
2024,
Volume and Issue:
17(8), P. 1803 - 1803
Published: April 14, 2024
In
recent
years,
due
to
the
rapid
growth
of
mankind's
demand
for
energy,
harmful
gases
(SOx)
produced
by
combustion
sulfur-containing
compounds
in
fuel
oil
have
caused
serious
problems
ecological
environment
and
human
health.
Therefore,
order
solve
this
hidden
danger
from
source,
countries
around
world
created
increasingly
strict
standards
sulfur
content
fuel.
Adsorption
desulfurization
technology
has
attracted
wide
attention
its
advantages
energy
saving
low
operating
cost.
This
paper
reviewed
latest
research
progress
on
various
porous
adsorption
materials.
The
future
challenges
directions
materials
meet
needs
clean
fuels
are
proposed.
Advanced Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 2, 2025
Abstract
Despite
improvements
in
cancer
survival
rates,
metastatic
and
surgery‐resistant
cancers,
such
as
pancreatic
cancer,
remain
challenging,
with
poor
prognoses
limited
treatment
options.
Enhancing
drug
bioavailability
tumors,
while
minimizing
off‐target
effects,
is
crucial.
Metal–organic
frameworks
(MOFs)
have
emerged
promising
delivery
vehicles
owing
to
their
high
loading
capacity,
biocompatibility,
functional
tunability.
However,
the
vast
chemical
diversity
of
MOFs
complicates
rational
design
biocompatible
materials.
This
study
employed
machine
learning
molecular
simulations
identify
suitable
for
encapsulating
gemcitabine,
paclitaxel,
SN‐38,
identified
PCN‐222
an
optimal
candidate.
Following
loading,
MOF
formulations
are
improved
colloidal
stability
biocompatibility.
In
vitro
studies
on
cell
lines
shown
cellular
internalization,
delayed
release.
Long‐term
tests
demonstrated
a
consistent
performance
over
12
months.
vivo
tumor‐bearing
mice
revealed
that
paclitaxel‐loaded
PCN‐222,
particularly
hydrogel
local
administration,
significantly
reduced
spread
tumor
growth
compared
free
drug.
These
findings
underscore
potential
effective
system
hard‐to‐treat
cancers.
Journal of the American Chemical Society,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 7, 2025
Escalating
carbon
dioxide
(CO2)
emissions
have
intensified
the
greenhouse
effect,
posing
a
significant
long-term
threat
to
environmental
sustainability.
Direct
air
capture
(DAC)
has
emerged
as
promising
approach
achieving
net-zero
future,
which
offers
several
practical
advantages,
such
independence
from
specific
CO2
emission
sources,
economic
feasibility,
flexible
deployment,
and
minimal
risk
of
leakage.
The
design
optimization
DAC
sorbents
are
crucial
for
accelerating
industrial
adoption.
Metal-organic
frameworks
(MOFs),
with
high
structural
order
tunable
pore
sizes,
present
an
ideal
solution
strong
guest-host
interactions
under
trace
conditions.
This
perspective
highlights
recent
advancements
in
using
MOFs
DAC,
examines
molecular-level
effects
water
vapor
on
capture,
reviews
data-driven
computational
screening
methods
develop
molecularly
programmable
MOF
platform
identifying
optimal
sorbents,
discusses
scale-up
cost
DAC.
Journal of Chemical Theory and Computation,
Journal Year:
2024,
Volume and Issue:
20(12), P. 5368 - 5380
Published: June 1, 2024
We
report
a
fast
and
easy
method
(PACMAN)
to
assign
partial
atomic
charges
on
metal–organic
framework
(MOF)
covalent–organic
(COF)
crystal
structures
based
graph
convolution
networks
(GCNs)
trained
>1.8
million
high-fidelity
charge
data
obtained
from
the
Quantum
Metal–Organic
Framework
(QMOF)
database.
The
developed
model
shows
outstanding
performance,
achieving
mean
absolute
error
(MAE)
of
0.0055
e
(test
set
performance)
while
maintaining
consistency
with
DDEC6,
Bader,
CM5
across
diverse
chemistry
topologies
MOFs
COFs.
find
that
new
accurately
assigns
for
ion-containing
nanoporous
materials,
which
has
not
been
possible
in
previous
machine
learning
(ML)
models.
Grand
canonical
Monte
Carlo
(GCMC)
simulation
results
CO2
N2
uptakes
Widom
particle
insertion
calculation
Henry's
law
constant
water
PACMAN
original
DDEC6
show
excellent
agreements
compared
other
ML
models
reported
literature.
runtime
analysis
demonstrates
MOF
COF
up
500
atoms
can
be
less
than
10
s.
An
easy-to-use
web
interface
facilitate
adoption
model.
Inorganic Chemistry,
Journal Year:
2024,
Volume and Issue:
63(22), P. 10414 - 10422
Published: May 21, 2024
Developing
metal–organic
materials
(MOMs)
with
chemical
robustness
is
a
prerequisite
to
exploring
their
intriguing
properties
and
applications.
As
part
of
continuing
effort
construct
robust
MOMs
featuring
chelated
building
units,
here
we
introduce
"bent"
thiophene-2,5-dihydroxamate
ligand
multiple
intrinsic
conformations
when
it
used
as
chelating
linkage.
This
approach
should
further
diversify
the
coordination
chemistry
in
hydroxamate-based
MOM
structures
without
compromising
stability.
In
combination
Group
13
metals
Ga/In
ensure
homoleptic
metal
vertices,
report
successful
crystallization
four
diverse
dimensionalities:
SUM-81
0D
polyhedron
(MOP),
SUM-82
2D
MOF
an
fes
topology,
SUM-83
SUM-84
distinct
1D
polymers
shapes
mimic
stairs
mesh
tubes,
respectively.
these
indeed
contain
aforementioned
different
combinations
thereof,
results
expand
our
understanding
hydroxamates.
To
demonstrate
potential
applicability
hydroxamate-chelated
MOMs,
permanently
porous
MOP
was
successfully
incorporated
series
mixed
matrix
membranes
for
CO2/N2
separation,
showing
impressive
performances.
