Crystal Growth & Design,
Год журнала:
2023,
Номер
23(9), С. 6974 - 6987
Опубликована: Авг. 19, 2023
Owing
to
promising
characteristics
including
a
high
heat
of
formation
(100
kcal·mol–1),
density
(2.04
g·cm–3),
and
powerful
explosive
nature
(14–20%
more
potent
than
1,3,5,7-tetranitro-1,3,5,7-tetrazocane
(HMX)),
the
hollow
cage-type
molecular
structure
polycyclic
nitramine
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane
(HNIW/CL-20)
has
recently
attained
significant
attention
from
scientists.
Its
sensitivity
toward
mechanical
stimuli
raises
safety
concerns.
The
safety–power
contradiction
high-energy
explosives
can
be
alleviated
certain
extent
via
co-crystallization
method.
It
is
possible
modify
properties
energetic
materials
such
as
melting
decomposition
point,
density,
detonation
(detonation
velocity
pressure),
sensitivities
(friction
impact)
by
forming
new
chemical
composition
new/existing
molecules
through
noncovalent
interactions
(π–π
stacking,
hydrogen
bonds,
van
der
Waals
forces).
Energetic
co-crystals
have
been
developed
various
approaches
solvent
evaporation,
solvent/nonsolvent,
grinding,
slurry,
resonant
acoustic
mixing,
etc.
This
Review
highlights
an
interesting
overview
HNIW/CL-20
based
co-crystals,
their
synthetic
methods,
intermolecular
interactions,
physicochemical
properties.
Moreover,
applications,
existing
problems,
challenges
for
future
work
on
CL-20-based
are
also
discussed.
Crystal Growth & Design,
Год журнала:
2020,
Номер
20(10), С. 7065 - 7079
Опубликована: Авг. 26, 2020
Energetic
cocrystallization
is
thriving
now
and
presents
a
promising
perspective
to
create
new
energetic
materials
(EMs).
In
comparison
with
the
single-component
EMs,
creation
of
cocrystals
exhibits
greater
significance
crystal
engineering,
whose
central
scientific
issue
intermolecular
interaction.
This
article
reviews
current
progress
in
studying
interactions
molecular
(EMCCs),
as
well
stacking
thermodynamics
for
EMCC
formation.
The
include
hydrogen
bonding
(HB),
π
interactions,
halogen
bonding.
strength
these
found
be
generally
weak,
similar
that
crystals.
By
means
cocrystallization,
can
improved
prone
layered
stacking,
facilitating
low
impact
sensitivity.
could
feasible
alleviating
energy–safety
contradiction
EMs.
driving
force
formation
thought
increase
entropy,
because
EMCCs
are
nature
products
an
randomness,
small
variation
original
pure
components.
Finally,
dependence
properties
on
compositions
structures
components
proposed
attract
increasing
attention,
it
base
creating
EMs
tunable
compositions,
structures,
by
way
engineering.
The Journal of Physical Chemistry Letters,
Год журнала:
2022,
Номер
13(18), С. 4052 - 4057
Опубликована: Май 6, 2022
Ab
initio
molecular
dynamics
(AIMD)
is
an
established
method
for
revealing
the
reactive
of
complex
systems.
However,
high
computational
cost
AIMD
restricts
explorable
length
and
time
scales.
Here,
we
develop
a
fundamentally
different
approach
using
simulations
powered
by
neural
network
potential
to
investigate
reaction
networks.
This
trained
via
workflow
combining
interactive
in
virtual
reality
accelerate
sampling
rare
processes.
A
panoramic
visualization
networks
decomposition
novel
explosive
(ICM-102)
achieved
without
any
predefined
coordinates.
The
study
leads
discovery
new
pathways
that
would
be
difficult
uncover
if
methods
were
employed.
These
results
highlight
power
network-based
exploring
mechanisms
under
extreme
conditions
at
ab
level,
pushing
limit
theoretical
chemistry
toward
realism
fidelity
experiments.
Crystal Growth & Design,
Год журнала:
2022,
Номер
22(2), С. 954 - 970
Опубликована: Янв. 13, 2022
Crystal
engineering
is
a
highly
efficient
way
to
create
new
materials
with
the
desired
properties.
Energetic
cocrystallization
has
been
thriving
for
∼10
years
since
appearance
of
series
TNT-based
energetic
cocrystals
(ECCs).
ECCs
serve
as
one
important
aspect
crystal
(EMs).
This
article
presents
brief
overview
regarding
component,
intermolecular
interaction,
packing
structure,
main
properties,
and
preparation,
well
theoretical
treatment
some
issues
raised
future
development.
In
most
cases,
properties
an
ECC
are
each
moderated
between
those
pure
components,
setting
basis
tuning
by
existing
molecules,
instead
synthesizing
molecules;
meanwhile,
there
also
exceptions,
such
higher
density,
detonation
or
lower
impact
sensitivity
in
comparison
both
components.
These
exceptions
mutated
will
expand
EMs.
Generally,
currently
staying
at
primary
stage,
much
effort
being
required
solve
urgent
issues,
property
evaluation,
large-scale
fabrication,
applications.
Still,
promising
alternative
EMs
after
all,
it
huge
challenge
synthesize
satisfactory
molecule.
Physical Chemistry Chemical Physics,
Год журнала:
2023,
Номер
25(28), С. 18523 - 18544
Опубликована: Янв. 1, 2023
Increasing
the
strength
and
number
of
hydrogen
bonds
azoles
expanding
π–π
stacking
area
are
key
factors
to
improve
thermal
stability,
which
provides
a
valuable
way
for
developing
energetic
materials
with
higher
energy
stability.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(5), С. 1977 - 1986
Опубликована: Фев. 17, 2024
The
development
of
energetic
cocrystals
currently
faces
a
significant
challenge
in
effectively
screening
cocrystals.
In
this
study,
simple
and
effective
method
was
utilized
to
evaluate
the
possibility
cocrystal
formation
between
CL-20
(2,4,6,8,10,12-hexanitrohexaazaisowurtzitane)
azole
isomers.
This
combined
molecular
similarity
with
hydrogen
bonding
pairing
energy.
As
result,
two
novel
cocrystals,
namely,
(1)
1:2
CL-20/3,4-MDNP
(1-methyl-3,4-dinitropyrazole)
(2)
2:1
CL-20/3,5-MDNP
(1-methyl-3,5-dinitropyrazole),
were
successfully
prepared
through
solvent
evaporation.
It
is
worth
noting
that
2
exhibits
desirable
safety
detonation
properties,
making
it
potential
high-energy
insensitive
explosive
substitute
for
RDX
(1,3,5-trinitro-1,3,5-triazacyclohexane).
Additionally,
work
provides
feasible
rapidly
simultaneously
offers
further
insights
into
design
mechanism
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(17), С. 7361 - 7388
Опубликована: Авг. 19, 2024
In
2011,
cocrystallization
of
energetic
materials
became
a
hot
topic
and
pathway
to
overcome
the
energy−safety
contradiction;
especially
for
commercially
attractive
nitramines,
it
first
preference
researchers.
The
present
review
focuses
on
energetic−energetic
four
CL20,
HMX,
BCHMX,
RDX,
structural
aspects
these
cocrystals,
their
influence
thermochemical
detonation
properties.
Cocrystallization
has
proven
be
crystal
engineering
technique
achieve
safety
morphological
suitability
cocrystals
(EECCs).
Overall,
in
most
cases,
impact
sensitivities
EECCs
are
decreased,
this
is
phenomenal
change;
however,
needed
adjust
with
properties
slightly,
negligible
if
coformer
(EMs)
properly
chosen.
There
other
notable
variations
morphologies
packing
crystals,
including
key
such
as
relatively
high
density
melting
point.
These
changes
occur
due
binding
energy,
trigger
bond
length,
cohesive
energy
during
cocrystallization.
Researchers
highly
focused
nitramines;
earlier
reported
methods
lacking
selectivity
scalability.
When
comes
adoption
industrial
scale
production
EECCs,
more
difficult.
We
conducted
thorough
literature
survey.
Also
we
discussed
about
recently
developed
VPSZ
coagglomeration
method,
which
provides
huge
opportunity
tune
performance
existing
easy
up
level.
