Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations
Journal of Molecular Modeling,
Год журнала:
2025,
Номер
31(2)
Опубликована: Янв. 18, 2025
Язык: Английский
Progress in Energy−Safety Balanced Cocrystallization of Four Commercially Attractive Nitramines
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.
Язык: Английский
Initial Decomposition Mechanism of NH3OH+N5– Crystal under Thermal and Shock Loading: A First-Principles Study
The Journal of Physical Chemistry A,
Год журнала:
2024,
Номер
128(11), С. 2121 - 2129
Опубликована: Март 7, 2024
NH
Язык: Английский
Investigating the decomposition mechanism of CL-20/MTNI cocrystal explosive under high temperature and high pressure using ReaxFF/lg molecular dynamics simulations
Materials Today Communications,
Год журнала:
2023,
Номер
38, С. 107993 - 107993
Опубликована: Дек. 30, 2023
Язык: Английский
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations
Journal of Molecular Modeling,
Год журнала:
2023,
Номер
29(11)
Опубликована: Ноя. 1, 2023
Язык: Английский
Coalescence of Al2O3/Al, MgO/Mg, and MgO/Al two nanoparticles during combustion
Applied Surface Science,
Год журнала:
2023,
Номер
649, С. 159157 - 159157
Опубликована: Дек. 16, 2023
Язык: Английский
The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy
CrystEngComm,
Год журнала:
2024,
Номер
26(17), С. 2322 - 2332
Опубликована: Янв. 1, 2024
This
work
employed
variable-temperature
THz
spectroscopy
to
analyze
the
structural
evolution
of
host–guest
energetic
CL-20/H
2
O
and
solvates,
as
well
mechanism
intermolecular
interactions
using
DFT
calculation
MD
simulation.
Язык: Английский
Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations
Molecules,
Год журнала:
2023,
Номер
29(1), С. 56 - 56
Опубликована: Дек. 21, 2023
ReaxFF-lg
molecular
dynamics
method
was
employed
to
simulate
the
decomposition
processes
of
IHEM−1
nanoparticles
at
high
temperatures.
The
findings
indicate
that
initial
paths
with
different
sizes
varying
temperatures
are
similar,
where
bimolecular
polymerization
reaction
occurred
first.
Particle
size
has
little
effect
on
pathway,
whereas
there
differences
in
numbers
species
during
and
their
evolution
trends.
formation
hydroxyl
radicals
is
dominant
mechanism
highest
frequency.
degradation
rate
molecules
gradually
increases
increasing
temperature.
smaller
exhibit
greater
constants.
activation
energies
for
lower
than
reported
experimental
values
bulk
explosives,
which
suggests
a
higher
sensitivity.
Язык: Английский
Temperature-dependent decomposition of the CL-20/MTNP cocrystal after phase separation
Physical Chemistry Chemical Physics,
Год журнала:
2024,
Номер
26(10), С. 8547 - 8558
Опубликована: Янв. 1, 2024
The
thermal
decomposition
of
CL-20/MTNP
was
identified
to
be
a
typical
heterogeneous
reaction
with
phase
separation
before
decomposition,
and
the
subsequent
strongly
temperature-dependent.
Язык: Английский
Preparation of Polydopamine Functionalized HNIW Crystals and Application in Solid Propellants
Polymers,
Год журнала:
2024,
Номер
16(11), С. 1566 - 1566
Опубликована: Июнь 1, 2024
The
application
of
hexanitrohexaazaisowurtzitane
(HNIW)
as
an
oxidizer
in
solid
propellants
aligns
with
the
pursuit
high-energy
materials.
However,
phase
transformation
behavior
and
high
impact
sensitivity
HNIW
are
its
limitations.
Due
to
strong
adhesion
mild
synthesis
conditions,
polydopamine
(PDA)
has
been
employed
modify
HNIW.
method
suffers
from
a
slow
coating
process
non-ideal
effect
under
short
reaction
time.
Herein,
oxygen-accelerated
dopamine
situ
polymerization
was
developed.
It
found
that
oxygen
not
only
reduced
time
but
also
contributed
forming
dense
uniform
PDA
layer.
HNIW@PDA
coated
for
6
h
exhibited
most
favorable
performance,
delay
20.8
°C
transition
temperature
reduction
145.45%
sensitivity.
-OH
groups
on
surface
enhanced
interaction
between
polymer
binders,
resulting
20.36%
dewetting
percentage.
lower
content
(1.17%)
resulted
minimal
variation
heat
explosion
HNIW@PDA-based
HTPB
propellant
(6287
kJ/kg)
comparison
HNIW-based
(6297
kJ/kg).
Hence,
expected
offer
alternative
promising
safety
mechanical
performance
compared
existing
propellants,
thus
facilitating
propellants.
This
work
presents
low-cost
efficiently
inhibiting
polycrystalline
explosives
reducing
offers
potential
approach
enhance
interfacial
nitro-containing
binders.
Язык: Английский