Energies,
Journal Year:
2024,
Volume and Issue:
17(23), P. 6126 - 6126
Published: Dec. 5, 2024
We
performed
a
theoretical
investigation
of
the
fluorinated
compounds’
morphology
and
stability.
The
research
was
conducted
using
widely
adopted
DFT
approach,
specifically
B3LYP
method
cc-pVTZ
basis
set,
aiming
to
design
high-energy
materials
that
exhibit
low
sensitivity,
toxicity,
instability,
reduced
proneness
decomposition
or
degradation
over
short
period.
In
paper,
we
presented
results
for
compounds
whose
total
energy
is
lowest.
Their
thermal
chemical
stability
evaluated
based
on
indicators
such
as
cohesion,
hardness,
softness.
oxygen–fluorine
balance
assessed
determine
sensitivity
these
advanced
materials.
density,
detonation
pressure,
velocity
selected
conformers
were
theoretically
obtained
reveal
influence
-CF3,
-OCF3,
cyclic
-O(CF2)nO-
fragments
energetic
properties
nitroaromatics
well
their
resistance
shock
stimuli.
enable
prediction
achieve
favorable
between
power
Based
achieved,
put
forward
CF3N2,
OCF3N2,
C2F6N2,
1CF2N2/O2CF2N2,
2CF4N2/O2C2F4N2
practical
usage
because
possess
greater
compared
tetryl
better
explosive
than
TNT.
Accounts of Materials Research,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 4, 2024
ConspectusIn
this
Account,
we
present
a
comprehensive
overview
of
recent
advancements
in
applying
data-driven
combinatorial
design
for
developing
novel
high-energy-density
materials.
Initially,
outline
the
progress
energetic
materials
(EMs)
development
within
framework
four
scientific
paradigms,
with
particular
emphasis
on
opportunities
afforded
by
evolution
computer
and
data
science,
which
has
propelled
theoretical
EMs
into
new
era
development.
We
then
discuss
structural
features
typical
such
as
TNT,
RDX,
HMX,
CL-20,
namely,
"scaffolds
+
functional
groups"
characteristic,
underscoring
efficacy
approach
constructing
EMs.
It
been
discerned
that
those
modifications
to
scaffolds
are
primary
driving
force
behind
enhancement
EMs'
properties.Subsequently,
introduce
three
distinct
strategies
EMs,
each
different
scaffold
construction.
These
follows:
(1)
known
strategy
identify
fused
cyclic
containing
oxazole
or
oxadiazole
structures
from
other
fields
via
database
screening
employ
high-throughput
groups
(and
oxadiazole)-based
EMs;
(2)
semiknown
construct
integrating
realize
bridged
through
combination
groups;
(3)
unknown
build
caged
models
quantitative
characterization,
database,
substituting
atoms
substructures,
combine
zero
oxygen
balance
Employing
proposed
strategies,
capacity
reaches
an
impressive
scale
107
molecules,
significantly
increasing
probability
obtaining
high-performance
Furthermore,
incorporation
property
assessment
based
machine
learning
density
theory
achieved
between
computational
accuracy
speed.
Statistical
analysis
virtual
revealed
advantages
bicyclic
tri-
tetrasubstituted
position
construction
high-energy
easily
synthesizable
Additionally,
have
successfully
applied
multifunctional
modular
materials,
resulting
successful
synthesis
target
compounds,
validating
effectiveness
approaches.Lastly,
current
state
and,
light
multifaceted
criteria
required
explore
feasibility
multiobjective
optimization
methods
Pareto
optimization.
Moreover,
envision
application
generative
subsequent
anticipate
Account
will
provide
valuable
insights
integration
technologies
methodologies
could
play
increasingly
significant
role
future
discovery
CrystEngComm,
Journal Year:
2023,
Volume and Issue:
25(46), P. 6449 - 6454
Published: Jan. 1, 2023
The
two
ECPs
were
prepared
using
2-imidazolidone
as
a
ligand,
and
the
structure–activity
relationship
was
studied.
ECCs-1
possesses
higher
density,
enhanced
detonation
performance,
mechanical
insensitivity.
Dalton Transactions,
Journal Year:
2023,
Volume and Issue:
53(4), P. 1430 - 1433
Published: Dec. 27, 2023
The
development
of
energetic
materials
is
still
facing
challenges
due
to
the
inherent
contradiction
between
energy
and
sensitivity.
Two
new
nitrogen-rich
salts
3,4,5-1
Organic Letters,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 4, 2024
In
this
study,
we
synthesized
trifluoromethyl-substituted
bis-triazole
nitrogen-rich
compounds
(3–5)
using
a
simple,
cost-effective
method.
The
newly
made
were
characterized
NMR,
IR,
elemental
analysis,
TGA-DSC,
and
single-crystal
X-ray
diffraction
(for
3
4).
They
demonstrated
high
density
(1.82–1.92
g
cm–3),
moderate
detonation
performance
(7567–7905
m
s–1),
good
thermal
stability
(146–215
°C),
low
sensitivity
to
impact
(40
J)
friction
(360
N),
offering
potential
nature
as
cationic
component
in
energetic
salts,
defense,
civilian
applications.
Energies,
Journal Year:
2024,
Volume and Issue:
17(23), P. 6126 - 6126
Published: Dec. 5, 2024
We
performed
a
theoretical
investigation
of
the
fluorinated
compounds’
morphology
and
stability.
The
research
was
conducted
using
widely
adopted
DFT
approach,
specifically
B3LYP
method
cc-pVTZ
basis
set,
aiming
to
design
high-energy
materials
that
exhibit
low
sensitivity,
toxicity,
instability,
reduced
proneness
decomposition
or
degradation
over
short
period.
In
paper,
we
presented
results
for
compounds
whose
total
energy
is
lowest.
Their
thermal
chemical
stability
evaluated
based
on
indicators
such
as
cohesion,
hardness,
softness.
oxygen–fluorine
balance
assessed
determine
sensitivity
these
advanced
materials.
density,
detonation
pressure,
velocity
selected
conformers
were
theoretically
obtained
reveal
influence
-CF3,
-OCF3,
cyclic
-O(CF2)nO-
fragments
energetic
properties
nitroaromatics
well
their
resistance
shock
stimuli.
enable
prediction
achieve
favorable
between
power
Based
achieved,
put
forward
CF3N2,
OCF3N2,
C2F6N2,
1CF2N2/O2CF2N2,
2CF4N2/O2C2F4N2
practical
usage
because
possess
greater
compared
tetryl
better
explosive
than
TNT.
