Journal of Physics Condensed Matter,
Journal Year:
2024,
Volume and Issue:
36(32), P. 325901 - 325901
Published: April 30, 2024
Abstract
We
investigate
phonon
thermal
transport
of
fullerene-based
single-molecule
junctions
by
employing
classical
molecular
dynamics
(MD)
simulations.
compute
the
conductances
C
60
fullerene
monomers,
dimers,
and
trimers
utilizing
three
distinct
MD
methods.
observe
equilibration
in
one
approach,
employ
two
other
nonequilibrium
steady
state
simulation
discuss
technical
aspects
each
technique,
show
that
their
predictions
for
conductance
agree.
Our
simulations
reveal
while
monomer
dimer
remains
similar,
trimer
experiences
a
significant
reduction.
This
study
could
assist
design
high-performing
thermoelectric
junctions,
where
low
is
desired.
Journal of the American Chemical Society,
Journal Year:
2024,
Volume and Issue:
146(42), P. 29255 - 29265
Published: Oct. 11, 2024
Halide
interstitial
defects
severely
hinder
the
optoelectronic
performance
of
metal
halide
perovskites,
making
research
on
their
passivation
crucial.
We
demonstrate,
using
ab
initio
nonadiabatic
molecular
dynamics
simulations,
that
hydrogen
vacancies
(H
The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
15(8), P. 2202 - 2208
Published: Feb. 19, 2024
In
recent
years,
single
atom
catalysts
have
been
at
the
forefront
of
energy
conversion
research,
particularly
in
field
catalysis.
Carbon
nitrides
offer
great
potential
as
hosts
for
stabilizing
metal
atoms
due
to
their
unique
electronic
structure.
We
use
ab
initio
nonadiabatic
molecular
dynamics
study
photoexcitation
cobalt
based
graphitic
carbon
nitride.
The
results
elucidate
positive
effect
doped
on
structure
GCN.
Cobalt
doping
produces
filled
midgap
states
that
serve
oxidation
centers,
advantageous
various
redox
reactions.
presence
enables
harvesting
longer
wavelength
photons,
thereby
extending
absorption
range
solar
light.
Although
accelerates
charge
relaxation
overall,
recombination
is
significantly
slower
than
separation,
creating
beneficial
conditions
catalysis
applications.
simulations
reveal
detailed
microscopic
mechanism
underlying
improved
performance
system
atomic
defects
and
demonstrate
an
effective
separation
strategy
construct
highly
efficient
stable
photocatalytic
two-dimensional
materials.
Materials,
Journal Year:
2024,
Volume and Issue:
17(16), P. 4004 - 4004
Published: Aug. 12, 2024
This
study
explored
the
fascinating
field
of
high-performance
nanoscale
metallic
multilayer
composites,
focusing
on
their
magnetic,
optical,
and
radiation
tolerance
properties,
as
well
thermal
electrical
properties.
In
general,
composites
have
a
wide
range
outstanding
which
differ
greatly
from
those
observed
in
monolithic
films.
Their
exceptional
properties
are
primarily
due
to
large
number
interfaces
layer
thicknesses.
Through
comprehensive
review
existing
literature
experimental
data,
this
paper
highlights
remarkable
performance
enhancements
achieved
by
precise
control
thicknesses
these
composites.
Furthermore,
it
will
discuss
underlying
mechanisms
responsible
for
provide
insights
into
future
research
directions
rapidly
evolving
field.
Many
studies
investigated
materials,
mechanical,
or
radiation-tolerance
summarizes
findings
each
area,
including
description
general
attributes,
adopted
synthesis
methods,
most
common
characterization
techniques
used.
The
also
covers
related
promising
applications.
other
phenomena
interest,
such
stability
studies,
self-propagating
reactions,
progression
nanomultilayers
amorphous
and/or
crystalline
alloys.
Finally,
discusses
challenges
perspectives
relating
nanomaterials.
Overall,
is
valuable
resource
researchers
engineers
interested
harnessing
full
potential
advanced
technological
Langmuir,
Journal Year:
2024,
Volume and Issue:
40(15), P. 8108 - 8114
Published: April 3, 2024
Although
intense
efforts
have
been
devoted
to
the
development
of
thermally
conductive
epoxy
resin
composites,
most
previous
works
ignore
importance
contact
thermal
resistance
between
composites
and
mating
surfaces.
Here,
we
report
on
resin/hexagonal
boron
nitride
(h-BN)
which
show
low
with
contacting
surface
by
tuning
adhesion
energy.
We
found
that
energy
increases
increasing
ratio
soybean-based
resin/amino
silicone
oil
h-BN
contents.
The
has
a
negative
correlation
resistance;
is,
enhancing
will
lead
reduced
resistance.
conductance
contents
is
0.025
mm2·K/W
for
resin/60
wt
%
consistent
theoretically
calculated
value.
By
investigating
wettability
chain
dynamics
resin/h-BN
confirm
stems
from
increased
intermolecular
interaction
chains.
present
study
provides
practical
approach
enhanced
conductivity
resistance,
aiming
effective
management
electronics.
International Journal of Thermofluids,
Journal Year:
2024,
Volume and Issue:
23, P. 100746 - 100746
Published: June 28, 2024
Low-carbon
fuel
synthesis
is
encouraged
as
it
environmentally
benign
and
aims
to
lessen
the
impact
of
global
warming.
This
experimental
investigation
examines
synthesized
Bombax
ceiba
oil
(Bio-oil)
based
pyrolyzed
utilizing
Cu
MOF-biocarbon
catalysts
(0.15
wt.%)
via
thermo-catalytic
cracking
adsorption.
The
structural
thermal
characteristics
developed
MOF
-
biocarbon
are
investigated
using
Field
Emission
–
Scanning
Electron
Microscopy/Energy
Dispersive
Spectroscopy
(FE-SEM/EDAX),
Attenuated
Total
Reflectance-Infrared
(ATR-IR),
X-Ray
Diffraction
(XRD),
Thermogravimetry-Differential
Thermal
Analysis
(TG-DTA)
Brunauer-Emmett-Teller
(BET).
Following
a
reaction
with
hot
plate
magnetic
stirrer
(600
rpm,
100
°C,
1
h),
oily
separated
from
green
high-speed
centrifugation.
adsorption
compounds
studied
1H
NMR,
GC–MS,
conductivity.
results
indicate
that
alkane
increase
3.25
6.70
%
whereas
oxygen
incorporated
decrease
96.75
93.30
in
oil.
Furthermore,
GC–MS
study
shows
adsorb
44.52
hydrocarbon
(CH)
oxygen-linked
(CHO)
hydro-carbon
compounds.
Overall,
newly
considered
potential
functional
catalyst
for
alkane/oxygen
bonded
(e.g.,
CH,
CO
etc.,),
promoting
low-carbon
better
sustainable
environment.
