Propellants Explosives Pyrotechnics,
Journal Year:
2022,
Volume and Issue:
48(1)
Published: June 30, 2022
Abstract
In
this
paper,
in
order
to
solve
the
deficiency
of
VLW
(Virial‐Wu)
equation
state
(EOS)
and
VHL
(Virial‐Han‐Long)
EOS
describing
thermodynamic
relationship
high
temperature
region
gaseous
detonation
products.
Based
on
Mayer
expansion
theory
gas
virial
coefficients
statistical
mechanics,
fourth‐order
fifth‐order
dimensionless
for
Lennard‐Jones
(L−J)
6–12
pair
potential
a
higher
range
are
calculated
by
using
orthogonal
integral
method
which
proposed
Barker.
By
fitting
theoretical
calculation
values,
new
EOS:
VPL
(Virial‐Peng‐Long)
products
is
established.
Implanting
with
properly
introduced
condensed
carbon
metal
into
program,
Chapman‐Jouguet
(CJ)
parameters
including
velocity,
CJ
pressure,
some
typical
CHNO
explosives
metal‐containing
primary
obtained.
comparing
values
experimental
as
well
obtained
EOS,
EXPLO5
(using
BKWG−S
EOS)
software,
accuracy
applicability
calaulation
analyzed
evaluated.
Energetic Materials Frontiers,
Journal Year:
2022,
Volume and Issue:
3(3), P. 177 - 186
Published: Aug. 18, 2022
Predicting
chemical
properties
is
one
of
the
most
important
applications
machine
learning.
In
recent
years,
prediction
energetic
materials
using
learning
has
been
receiving
more
attention.
This
review
summarized
advances
in
predicting
compounds'
(e.g.,
density,
detonation
velocity,
enthalpy
formation,
sensitivity,
heat
explosion,
and
decomposition
temperature)
Moreover,
it
presented
general
steps
for
applying
to
practical
from
aspects
data,
molecular
representation,
algorithms,
accuracy.
Additionally,
raised
some
controversies
specific
its
possible
development
directions.
Machine
expected
become
a
new
power
driving
soon.
Toxins,
Journal Year:
2023,
Volume and Issue:
15(2), P. 135 - 135
Published: Feb. 7, 2023
Aflatoxin
B1
(AFB1)
exhibits
the
most
potent
mutagenic
and
carcinogenic
activity
among
aflatoxins.
For
this
reason,
AFB1
is
recognized
as
a
human
group
1
carcinogen
by
International
Agency
of
Research
on
Cancer.
Consequently,
it
essential
to
determine
its
properties
behavior
in
different
chemical
systems.
The
can
be
explored
using
computational
chemistry,
which
has
been
employed
complementarily
experimental
investigations.
present
review
includes
silico
studies
(semiempirical,
Hartree–Fock,
DFT,
molecular
docking,
dynamics)
conducted
from
first
study
1974
(2022).
This
work
was
performed,
considering
following
groups:
(a)
(structural,
energy,
solvent
effects,
ground
excited
state,
atomic
charges,
others);
(b)
theoretical
investigations
(degradation,
quantification,
reactivity,
(c)
interactions
with
inorganic
compounds
(Ag+,
Zn2+,
Mg2+);
(d)
environmentally
(clays);
(e)
biological
(DNA,
enzymes,
cyclodextrins,
glucans,
others).
Accordingly,
work,
we
provide
stakeholder
knowledge
toxicity
types
AFB1-derivatives,
structure–activity
relationships
manifested
bonds
between
DNA
or
proteins,
strategies
that
have
quantify,
detect,
eliminate
molecule.
Journal of Materials Chemistry A,
Journal Year:
2023,
Volume and Issue:
11(45), P. 25031 - 25044
Published: Jan. 1, 2023
High-throughput
design
of
energetic
molecules
implemented
by
molecular
docking,
AI-aided
design,
an
automated
computation
workflow,
a
structure−property
database,
deep
learning
QSPRs
and
easy-to-use
platform.
Materials,
Journal Year:
2024,
Volume and Issue:
17(9), P. 2119 - 2119
Published: April 30, 2024
Photocatalysis
is
a
fascinating
process
in
which
photocatalyst
plays
pivotal
role
driving
chemical
reaction
when
exposed
to
light.
Its
capacity
harness
light
energy
triggers
cascade
of
reactions
that
lead
the
formation
intermediate
compounds,
culminating
desired
final
product(s).
The
essence
this
interaction
between
photocatalyst’s
excited
state
and
its
specific
interactions
with
reactants,
resulting
creation
intermediates.
process’s
appeal
further
enhanced
by
cyclic
nature—the
rejuvenated
after
each
cycle,
ensuring
ongoing
sustainable
catalytic
action.
Nevertheless,
comprehending
photocatalytic
through
modeling
photoactive
materials
molecular
devices
demands
advanced
computational
techniques
founded
on
effective
quantum
chemistry
methods,
multiscale
modeling,
machine
learning.
This
review
analyzes
contemporary
theoretical
spanning
range
lengths
accuracy
scales,
assesses
strengths
limitations
these
methods.
It
also
explores
future
challenges
complex
nano-photocatalysts,
underscoring
necessity
integrating
various
methods
hierarchically
optimize
resource
distribution
across
different
scales.
Additionally,
discussion
includes
chemistry,
crucial
element
understanding
photocatalysis.
Energies,
Journal Year:
2025,
Volume and Issue:
18(8), P. 1998 - 1998
Published: April 13, 2025
Efficient
solar
energy
capture
is
crucial
for
renewable
development,
particularly
in
equatorial
regions
with
consistent
radiation.
This
study
evaluated
the
impact
of
azimuth
angle
panels
on
photovoltaic
production
Loja,
Ecuador.
Three
systems
east
and
west
orientations
were
installed,
data
continuously
collected
from
June
2022
to
May
2023.
Descriptive
comparative
statistical
analyses,
including
one-way
ANOVA
Kruskal–Wallis
tests,
employed
assess
differences
between
systems.
Additionally,
an
analysis
average
hourly
was
conducted
better
understand
diurnal
variations
their
relationship
demand.
Results
showed
no
significant
east-
west-oriented
systems,
although
east-facing
a
slight
advantage
certain
months,
October
December.
Seasonal
found
have
greater
influence
than
orientation,
suggesting
that
climatic
factors
should
be
prioritized
when
designing
installations
areas.
The
findings
indicate
not
decisive
factor
optimizing
efficiency
Moreover,
demonstrated
typical
daily
curve
midday
peaks,
misaligned
morning
evening
demand,
which
could
affect
future
design
strategies.
