Abstract
In
this
report,
a
microporous
metal–organic
framework
of
[Ca(TDC)(DMA)]
n
(
1
)
and
two‐dimensional
coordination
polymer
[Ca(TDC)(DMF)
2
]
),
(TDC
2−
=Thiophene‐2,5‐dicarboxylate,
DMA=N,
N'‐dimethylacetamide
DMF=N,
N'‐dimethylformamide)
based
on
Ca(II)
were
designed
by
the
effect
solvent,
X‐ray
analysis
was
performed
for
single
crystals
.
Then,
compound
synthesized
in
three
different
methods
identified
with
set
analyses.
Compared
to
other
adsorbents,
MOFs
are
widely
used
field
adsorption
separation
various
gases
due
series
distinctive
features
such
as
diverse
adjustable
structures
pores
dimensions,
high
porosity
surface
area
regular
distribution
active
sites.
Therefore,
ability
uptake
(CH
4
,
CO
C
H
2,
N
several
binary
mixtures
(CO
/CH
/N
/H
/C
investigated
using
Grand
Canonical
Monte
Carlo
simulations.
Volumetric
gravimetric
isotherms
operating
conditions,
isosteric
heat
(q
st
chemical
potential
each
thermodynamic
state,
snapshots
during
simulation
process
reported
all
cases.
The
results
obtained
from
indicate
that
has
capacity
(16
mmol
g
−1
(12.5
(6.6
(5
CH
(1.5
at
bar.
It
also
performs
well
separating
mixtures,
which
can
be
attributed
presence
open
metal
sites
nodes
their
electrostatic
tendency
interact
containing
higher
quadrupole
dipole
moment
compared
components
mixture.
ACS Applied Materials & Interfaces,
Год журнала:
2023,
Номер
15(51), С. 59887 - 59894
Опубликована: Дек. 12, 2023
The
remarkable
versatility
of
metal–organic
frameworks
(MOFs)
stems
from
their
rich
chemical
information,
leading
to
numerous
successful
applications.
However,
identifying
optimal
MOFs
for
specific
tasks
necessitates
a
thorough
assessment
attributes.
Conventional
machine
learning
approaches
MOF
prediction
have
relied
on
intricate
and
structural
details,
hampering
rapid
evaluations.
Drawing
inspiration
recent
advancements
exemplified
by
Snurr
et
al.,
wherein
text
string
was
used
represent
(MOFid),
we
introduce
MOFid-aided
deep
model,
named
the
MOF-GRU
model.
This
founded
natural
language
processing
principles
utilizing
gated
recurrent
unit
architecture,
leverages
serialized
representation
forecast
gas
separation
performance.
Through
focused
study
CH4/N2
separation,
substantiate
efficacy
this
approach.
Comparative
assessments
against
traditional
techniques
underscore
our
model's
superior
predictive
accuracy
its
capacity
handle
extensive
data
sets
adeptly.
model
remarkably
uncovers
latent
structure–performance
relationships
with
only
sequences,
obviating
necessity
three-dimensional
(3D)
information.
Overall,
judicious
design
empowers
efficient
utilization,
thereby
hastening
discovery
high-performance
materials
tailored
ACS Applied Materials & Interfaces,
Год журнала:
2023,
Номер
15(48), С. 56253 - 56264
Опубликована: Ноя. 21, 2023
MOF-based
type
III
porous
liquids,
comprising
MOFs
dissolved
in
a
liquid
solvent,
have
attracted
increasing
attention
carbon
capture.
However,
discovering
appropriate
to
prepare
liquids
was
still
limited
experiments,
wasting
time
and
energy.
In
this
study,
we
used
the
density
functional
theory
molecular
dynamics
simulation
methods
identify
4530
MOF
candidates
as
core
database
based
on
idea
of
prohibiting
pore
occupancy
by
[DBU-PEG][NTf2]
ionic
liquid.
Based
high-throughput
simulation,
random
forest
machine
learning
models
were
first
trained
predict
CO2
sorption
CO2/N2
selectivity
screen
liquids.
The
feature
importance
inferred
Shapley
Additive
Explanations
(SHAP)
interpretation,
ranking
top
5
descriptors
for
sorption/selectivity
trade-off
(TSN)
gravimetric
surface
area
(GSA)
>
porosity
metal
fraction
size
distribution
(PSD,
3.5–4
Å).
RICBEM
predicted
be
one
candidate
preparing
with
capacity
20.87
mmol/g
16.75.
experimental
results
showed
that
RICBEM-based
successfully
synthesized
2.21
63.2,
best
capture
performance
known
date.
Such
screening
method
would
advance
cores
solvents
different
applications
addressing
corresponding
factors.
Abstract
In
this
report,
a
microporous
metal–organic
framework
of
[Ca(TDC)(DMA)]
n
(
1
)
and
two‐dimensional
coordination
polymer
[Ca(TDC)(DMF)
2
]
),
(TDC
2−
=Thiophene‐2,5‐dicarboxylate,
DMA=N,
N'‐dimethylacetamide
DMF=N,
N'‐dimethylformamide)
based
on
Ca(II)
were
designed
by
the
effect
solvent,
X‐ray
analysis
was
performed
for
single
crystals
.
Then,
compound
synthesized
in
three
different
methods
identified
with
set
analyses.
Compared
to
other
adsorbents,
MOFs
are
widely
used
field
adsorption
separation
various
gases
due
series
distinctive
features
such
as
diverse
adjustable
structures
pores
dimensions,
high
porosity
surface
area
regular
distribution
active
sites.
Therefore,
ability
uptake
(CH
4
,
CO
C
H
2,
N
several
binary
mixtures
(CO
/CH
/N
/H
/C
investigated
using
Grand
Canonical
Monte
Carlo
simulations.
Volumetric
gravimetric
isotherms
operating
conditions,
isosteric
heat
(q
st
chemical
potential
each
thermodynamic
state,
snapshots
during
simulation
process
reported
all
cases.
The
results
obtained
from
indicate
that
has
capacity
(16
mmol
g
−1
(12.5
(6.6
(5
CH
(1.5
at
bar.
It
also
performs
well
separating
mixtures,
which
can
be
attributed
presence
open
metal
sites
nodes
their
electrostatic
tendency
interact
containing
higher
quadrupole
dipole
moment
compared
components
mixture.
