Crystal Growth & Design,
Год журнала:
2022,
Номер
22(12), С. 6952 - 6959
Опубликована: Окт. 26, 2022
Herein,
we
present
the
synthesis
and
characterization
of
three
novel
energetic
compounds
based
on
2,5-dinitroiminooctahydroimidazo[4,5-d]imidazole
(DNII).
The
tetrazole
groups
were
linked
to
DNII
through
an
ethylene
bridge
(3),
a
methylene
(5),
or
direct
connection
(6).
These
fully
characterized
their
detonation
properties
well
determined
by
quantum
chemical
calculations.
Among
them,
compound
5
exhibited
two
crystal
forms
(U-5
T-5)
in
methanol
water.
Compared
U-5,
T-5
increased
density,
formation
enthalpy,
velocity,
pressure
0.04
g/cm3
(2.3%),
0.22
kJ/g
(8.1%),
0.34
km/s
(4.2%),
2.6
GPa
(10.8%),
respectively,
owing
tighter
packing
model.
More
importantly,
with
gradual
shortening
linkages
between
imidazole
tetrazole,
performance
these
was
gradually
improved.
Moreover,
6
showed
best
(D
=
9.08
km/s,
P
33.1
GPa),
which
better
than
TNT
close
HMX,
while
its
sensitivity
toward
external
forces
(impact
(IS)
40
J,
friction
(FS)
360
N)
much
lower,
making
it
safer.
This
work
aims
prepare
high-energy,
low-sensitivity
materials
hope
be
helpful
for
development
future
materials.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(16), С. 6790 - 6799
Опубликована: Июль 31, 2024
The
dominance
of
nitro
pyrazole-based
explosives
in
the
recently
reported
high-performing
energetic
materials
motivated
us
to
comprehensively
investigate
energy–stability
correlation
among
different
compounds
based
on
3,5-dinitro
pyrazoles
employing
various
computational
methods.
We
also
explored
and
physicochemical
properties
overlooked
compound
3,5-dinitropyrazole-4-carboxylic
acid
(CDNP).
This
study
revealed
that
CDNP
exhibits
highest
thermal
stability
4-substituted-3,5-dinitropyrazoles,
combined
with
an
acceptable
performance.
These
characteristics
are
attributed
its
layered
packing,
strong
intermolecular
interactions,
carbonyl
bonds.
Furthermore,
dicationic
salt
formation
further
allowed
fine-tune
overall
performance
stability.
dihydroxylammonium
(5)
shows
best
performance,
comparable
well-known
traditional
explosive
TATB,
good
low
sensitivity
toward
impact
friction.
ACS Applied Materials & Interfaces,
Год журнала:
2024,
Номер
16(36), С. 47429 - 47442
Опубликована: Авг. 30, 2024
Layered
energetic
materials
(LEMs)
can
effectively
balance
energy
and
mechanical
sensitivity,
making
them
a
current
research
focus
in
the
field
of
materials.
However,
influence
layered
stacking
pattern
on
impact
sensitivity
is
still
unclear,
leading
to
lack
advanced
design
strategies
for
high-energy
low-sensitivity
LEMs.
Herein,
we
first
utilize
novel
indicators
such
as
maximum
plane
separation
hydrogen
bond
dimension
perform
high-throughput
screening
over
106
candidate
structures,
resulting
17
target
crystals.
A
systematic
analysis
was
then
conducted
relationships
between
dissociation
(BDE)
weakest
energy-storing
at
molecular
level,
intralayer
(HBE),
sliding
barrier
(SEB)
crystal
level
with
sensitivity.
The
findings
suggest
that
material
have
low
only
if
least
two
three
properties
well,
interlayer
resistance
be
reduced
by
enhancing
intermolecular
interactions,
which
reasonably
explains
experimental
phenomena.
More
importantly,
developed
prediction
model
LEMs
coefficient
determination
0.88.
Additionally,
factors
affecting
HBE
SEB
were
identified,
linear
established
based
molecular-level
feature
variables.
Finally,
new
strategy
designing
proposed,
namely,
empowerment
scale
desensitization
scale.
This
study
integrates
screening,
multilevel
structure–property
relationship
analysis,
mathematical
construction,
offering
perspectives
development
Organic Letters,
Год журнала:
2022,
Номер
24(48), С. 8832 - 8836
Опубликована: Ноя. 21, 2022
By
integrating
two
approaches─an
ethene
bridge
to
enhance
safety
and
planarity
support
good
density─we
have
achieved
new
high-energy-density
materials
4-8.
Compounds
4-8
show
detonation
performance
(Dv
=
8037-9305
m
s-1
DP
24.7-33.4
GPa)
large
enthalpies
of
formation
(260.1-1444.9
kJ
mol-1).
The
velocity
compound
8
(9305
ms-1)
approaches
that
HMX
(9320
ms-1),
which
suggests
it
is
a
competitive
material.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(16), С. 6578 - 6582
Опубликована: Авг. 8, 2024
We
give
a
new
answer
to
the
old
puzzle
of
crystal
density
TTTO
(tetrazino-tetrazine
1,3,6,8-tetraoxide)
and
its
isomer
via
tailor-made
polarizable
force
fields,
an
evolutionary
algorithm,
ab
initio
molecular
dynamics
simulation.
The
densities
are
predicted
be
over
2.0
g/cm3,
making
them
still
"holy
grail"
CHON-based
energetic
materials.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(11), С. 4342 - 4356
Опубликована: Май 15, 2024
Crystal
plasticity
is
achieved
primarily
through
slipping.
Here,
a
geometry-based
procedure
developed
to
facilitate
the
identification
of
slip
systems
in
arbitrarily
oriented
three-dimensional
periodic
molecular
crystals.
The
requires
crystal
structure
as
only
input,
and
steric
hindrance
parameter
denoted
maximum
atom
overlap
factor
(MAOF)
used
quantify
experienced
along
specific
direction.
Slip
direction
with
lowest
MAOF
considered
be
most
favorable.
Under
constraint
translational
symmetry
preservation,
searching
space
directions
low
Miller
indexes
can
readily
covered
by
efficient
loop
searches.
Since
favorable
planes
predicted
geometric
analysis
tool
Cambridge
Structural
Database
Python
API,
we
easily
obtain
following
basic
geometry.
validated
structurally
diverse
set
crystals
comparison
experimental
theoretical
calculation
results.
While
highly
efficient,
it
intended
for
coarse
filtering
due
its
simplicity.
In
cases
where
high
accuracy
desired,
this
should
conjunction
other
methods
further
against
accurate
first-principles
shear-slipping
calculations.
addition,
crystal-level
combination
molecular-level
dissociation
energy
weakest
bond
shown
well
correlated
impact
sensitivity
variety
energetic
FirePhysChem,
Год журнала:
2023,
Номер
4(1), С. 42 - 47
Опубликована: Июнь 16, 2023
The
results
of
modeling
the
structure
compounds
2,4,7,9-tetranitrobenzo[c]cinnoline
(1)
and
1,2,3,4-tetrazino[5,6-f]pyridazino-1,2,3,4-
tetrazine
1,3,7,9-tetra-N-oxides
(2)
containing
a
pyridazine
core
are
presented.
in
gas
phase
was
estimated
by
quantum
chemistry
methods
(DFT,
B3LYP),
on
basis
which
Atom-Atom
Potentials
method
used
to
model
crystal
packings
35
most
common
space
symmetry
groups,
made
it
possible
identify
optimal
structural
classes
corresponding
them.
Some
physicochemical
properties
have
been
calculated.
It
has
determined
that
under
consideration
molecular-crystal
density
2
g·cm−3
high
enthalpy
formation,
indicates
prospects
for
their
use
as
high-energy-density
materials.
New Journal of Chemistry,
Год журнала:
2022,
Номер
46(29), С. 13874 - 13879
Опубликована: Янв. 1, 2022
A
new
energetic
molecule
4-amino-8-nitro-3-(1
H
-tetrazol-5-yl)pyrazolo[5,1-
c
][1,2,4]triazin-7(6
)-one
(PTT)
was
designed
and
synthesized
through
a
framework
regiochemical
modulation
approach.