A novel ADN/TANPDO supramolecular crystal with anti-hygroscopicity and high energy: A promising strategy to construct advanced propellant materials
Chemical Engineering Journal,
Год журнала:
2024,
Номер
unknown, С. 156152 - 156152
Опубликована: Сен. 1, 2024
Язык: Английский
High Energy Density with Low Mechanical Sensitivity: A Novel Energetic Cocrystal Composed of CL-20 and FOX-7 Obtained by Electrostatic Spray Method
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142138 - 142138
Опубликована: Март 1, 2025
Язык: Английский
Development of novel HNIW/N2 host-guest explosives with enhanced stability and performance via pressure-temperature strategy
Chemical Engineering Science,
Год журнала:
2025,
Номер
unknown, С. 121742 - 121742
Опубликована: Апрель 1, 2025
Язык: Английский
Polymorphism of CL-20 and the Modification and Inhibition Strategies for Its Crystal Transformation
Crystal Growth & Design,
Год журнала:
2024,
Номер
unknown
Опубликована: Окт. 24, 2024
Язык: Английский
Pressure-Induced Structural and Electronic Transformations of Energetic Ionic Salt Hydroxylammonium 3,3'-Dinitro-Bis-(1,2,4-Triazole)-1,1'-Diolate
Опубликована: Янв. 1, 2024
This
study
explores
the
structural,
molecular,
and
electronic
responses
of
ionic
salt
hydroxylammonium
3,3'-dinitro-bis-(1,2,4-triazole)-1,1'-diolate
(HDBTD)
crystal
to
external
pressure.
Utilizing
GGA
in
both
PBE
PW91
forms,
alongside
LDA
as
per
CA-PZ,
we
compared
computational
results
with
experimental
measurements
determine
most
accurate
method
for
analyzing
HDBTD
crystal.
The
reveals
anisotropic
nature
under
varying
pressures
up
200
GPa,
detailed
observations
on
behavior
lattice
constants,
unit
cell
volume,
molecular
geometry
including
bond
lengths,
angles,
dihedral
angles.
formation
breaking
covalent
bonds
pressure
were
highlighted,
showing
complex
effects
crystal's
structure.
Furthermore,
impact
structure
was
examined,
a
dynamic
change
band
gaps
density
states
(DOS)
which
indicate
transitions
from
semiconductor
metallic
specific
conditions.
Язык: Английский
Pressure-Induced Structural and Electronic Transformations of Energetic Ionic Salt Hydroxylammonium 3,3'-Dinitro-Bis-(1,2,4-Triazole)-1,1'-Diolate
Опубликована: Янв. 1, 2024
Язык: Английский
Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study
Journal of Physical Organic Chemistry,
Год журнала:
2024,
Номер
37(11)
Опубликована: Авг. 11, 2024
Abstract
The
exploration
of
cyclo
‐N
5
ˉ‐based
energetic
cocrystals
represents
a
noteworthy
avenue
within
pentazolate
chemistry,
focusing
on
leveraging
cocrystallization
to
enhance
stability.
Recently,
novel
cocrystal
explosive,
N
2
H
/PDO,
was
developed
by
combining
with
pyrazine
1,4‐dioxide
(PDO),
exhibiting
promising
detonation
characteristics
and
reduced
sensitivity.
This
study
endeavors
elucidate
how
the
structure
noncovalent
interactions
impact
performance
/PDO
through
first‐principles
investigation.
results
indicate
that
enhanced
hydrogen
bonding
wave‐like
crystal
packing
effectively
bolster
its
stability
compared
.
N···H
O···H
interactions,
in
conjunction
π–π
emerge
as
critical
elements
driving
formation.
Compared
pure
,
exhibits
slight
decline,
albeit
noticeable
reduction
Язык: Английский
Effect of the Functional Group Position in Coformers on Ternary Cocrystals: A Case of Sulfamoylbenzoic Acids
Luguang Qi,
Shutian Xuanyuan,
Chang Li
и другие.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(18), С. 7455 - 7465
Опубликована: Сен. 3, 2024
Ternary
cocrystals
are
an
interesting
and
important
topic
of
multicomponent
crystals
in
crystal
engineering.
Although
some
cases
ternary
strategies
have
been
reported,
the
number
remains
limited,
related
principles
not
yet
well
developed.
Herein,
4-chloro-3-sulfamoylbenzoic
acid
2,4-dichloro-5-sulfamolybenzoic
were
selected
as
model
materials,
pyridine
carboxamides
(picolinamide,
nicotinamide,
isonicotinamide)
lactams
(2-hydroxy-3-methylpyridine,
2-pyridone,
2-hydroxy-6-methylpyridine)
used
coformers
for
synthesizing
cocrystals.
With
help
powder
X-ray
diffraction,
thermal
analysis,
nuclear
magnetic
resonance
spectra,
four
new
found,
single
structures
three
them
successfully
analyzed.
The
functional
group
position
is
found
to
two
effects
on
On
one
hand,
it
affects
tendency
generate
binary
products.
other
there
a
certain
match
between
types
coformers.
Further
theoretical
calculations
show
that
geometrical
recognition
among
components
more
formation
than
lattice
energy.
Язык: Английский