The
application
of
machine
learning
in
the
research
and
development
energetic
materials
is
becoming
increasingly
widespread
for
performance
prediction
inverse
design.
Many
advances
have
been
achieved,
especially
discovery
various
new
materials.
However,
main
properties
such
as
data
acquisition,
molecular
characterization,
limitations
objects
insufficient.
Density,
a
critical
factor
influencing
detonation
materials,
difficult
to
predict
with
high
precision
speed
at
large
scale.
In
this
study,
techniques
are
employed
density
CHNO
result
explore
simultaneously
possessing
stability.
By
screening
dataset
16
548
candidate
molecules,
175
potential
high-performance
molecules
were
identified.
Among
candidates,
it
noted
that
molecule
velocity
7.328
Km/s
pressure
24.48
GPa
was
which
comparable
TNT.
study
shows
transformative
accelerating
novel
vital
diverse
applications
optimized
expected
accelerate
next-generation
Artificial Intelligence Chemistry,
Год журнала:
2024,
Номер
2(1), С. 100049 - 100049
Опубликована: Янв. 19, 2024
Artificial
intelligence
(AI)
is
driving
a
revolution
in
chemistry,
reshaping
the
landscape
of
molecular
design.
This
review
explores
AI's
pivotal
roles
field
organic
synthesis
applications.
AI
accurately
predicts
reaction
outcomes,
controls
chemical
selectivity,
simplifies
planning,
accelerates
catalyst
discovery,
and
fuels
material
innovation
so
on.
It
seamlessly
integrates
data-driven
algorithms
with
intuition
to
redefine
As
chemistry
advances,
it
promises
accelerated
research,
sustainability,
innovative
solutions
chemistry's
pressing
challenges.
The
fusion
poised
shape
field's
future
profoundly,
offering
new
horizons
precision
efficiency.
encapsulates
transformation
marking
moment
where
data
converge
revolutionize
world
molecules.
Russian Chemical Reviews,
Год журнала:
2024,
Номер
93(2), С. RCR5109 - RCR5109
Опубликована: Янв. 16, 2024
The
study
of
high-energy
materials
based
on
poly
nitrogen-
and
nitrogen-oxygen-containing
heterocycles
is
one
the
most
important
relevant
modern
interdisciplinary
research
areas
at
intersection
organic
physical
chemistry
science.
Among
such
heterocycles,
1,2,4-oxadiazole
ring
a
rather
interesting
building
block
for
synthesis
new
energetic
compounds.
Although
1,2,4-oxadiazoles
has
been
developed
more
than
100
years,
these
have
only
recently
become
known
are
currently
"hot
spots"
in
this
field
This
review
systematizes
published
methods
features
reactivity
1,2,4-oxadiazole-based
Mono-
bis(1,2,4-oxadiazoles)
as
well
structures
containing
other
azoles
pyrazole,
1,2,5-oxadiazole,
1,3,4-oxadiazole,
1,2,3-triazole,
1,2,4-triazole
tetrazole
considered.
For
series
structurally
similar
compounds,
their
physicochemical
properties
summarized
factors
affecting
particular
parameter
discussed.<br>
Bibliography
—
123
references.
Molecules,
Год журнала:
2024,
Номер
29(1), С. 247 - 247
Опубликована: Янв. 3, 2024
With
the
growing
emphasis
on
green
chemistry
and
ecological
environment,
researchers
are
increasingly
paying
attention
to
greening
materials
through
use
of
carbon-based
solid
acids.
The
diverse
characteristics
acids
can
be
produced
different
preparation
conditions
modification
methods.
This
paper
presents
a
comprehensive
summary
current
research
progress
acids,
encompassing
common
carbonization
methods,
such
as
one-step,
two-step,
hydrothermal,
template
composition
carbon
source
material
may
main
factor
affecting
its
method
temperature.
Additionally,
acidification
types
including
sulfonating
agent,
phosphoric
acid,
heteropoly
nitric
acid
explored.
Furthermore,
functions
in
esterification,
hydrolysis,
condensation,
alkylation
thoroughly
analyzed.
study
concludes
by
addressing
existing
drawbacks
outlining
potential
future
development
prospects
for
context
their
important
role
sustainable
environmental
preservation.
