International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(23), С. 12863 - 12863
Опубликована: Ноя. 29, 2024
Sinomenine
(SIN)
is
a
drug
for
the
treatment
of
rheumatoid
arthritis,
most
which
administered
orally,
but
it
prone
to
adverse
gastrointestinal
effects.
Gel
can
overcome
effects
caused
by
oral
administration.
In
this
paper,
multiscale
computational
pharmaceutics
strategy
was
developed
guide
systematic
study
formulation
factors
SIN
gel
and,
further,
design.
A
molecular
dynamics
(MD)
simulations
method
utilized
successfully
screen
optimal
prescription
and
elucidate
mechanisms
affecting
quality
gel.
The
3.0%
SIN,
1.0%
Carbopol
(Cp),
30%
Ethanol
(Eth),
5.0%
Glycerine
(Gly)
10.0%
Menthol
(Men).
influence
mechanism
be
explained
combination
multiple
parameters,
such
as
microstructure
diagram,
radius
gyration
(Rg)
radial
distribution
function
(RDF).
vitro
transdermal
studies
were
carried
out
using
modified
Franz
diffusion
cell
evaluate
screened
reference
prescriptions.
results
showed
that
cumulative
penetration
rate
screening
better
than
formulation.
Most
important
all,
simulation
are
in
good
agreement
with
release
experiment,
indicating
has
applicability.
This
able
accurately
optimize
mechanism,
would
provide
further
research
on
Chemistry - A European Journal,
Год журнала:
2024,
Номер
30(49)
Опубликована: Июнь 15, 2024
Emerging
developments
in
artificial
intelligence
have
opened
infinite
possibilities
for
material
simulation.
Depending
on
the
powerful
fitting
of
machine
learning
algorithms
to
first-principles
data,
interatomic
potentials
(MLIPs)
can
effectively
balance
accuracy
and
efficiency
problems
molecular
dynamics
(MD)
simulations,
serving
as
tools
various
complex
physicochemical
systems.
Consequently,
this
brings
unprecedented
enthusiasm
researchers
apply
such
novel
technology
multiple
fields
revisit
major
scientific
that
remained
controversial
owing
limitations
previous
computational
methods.
Herein,
we
introduce
evolution
MLIPs,
provide
valuable
application
examples
solid-liquid
interfaces,
present
current
challenges.
Driven
by
solving
multitudinous
difficulties
terms
accuracy,
efficiency,
versatility
booming
technique,
combined
with
simulation
methods,
will
an
underlying
understanding
interdisciplinary
challenges,
including
materials,
physics,
chemistry.
ACS Energy Letters,
Год журнала:
2024,
Номер
9(12), С. 6178 - 6214
Опубликована: Дек. 4, 2024
Batteries
based
on
sulfur
cathodes
offer
a
promising
energy
storage
solution
due
to
their
potential
for
high
performance,
cost-effectiveness,
and
sustainability.
However,
commercial
viability
is
challenged
by
issues
such
as
polysulfide
migration,
volume
changes,
uneven
phase
nucleation,
limited
ion
transport,
sluggish
redox
kinetics.
Addressing
these
challenges
requires
insights
into
the
structural,
morphological,
chemical
evolution
of
phases,
associated
changes
internal
stresses,
diffusion
within
battery.
Such
can
only
be
obtained
through
real-time
reaction
monitoring
battery's
operational
environment,
supported
molecular
dynamics
simulations
advanced
artificial
intelligence-driven
data
analysis.
This
review
provides
an
overview
Abstract
Sodium‐ion
hybrid
capacitors
(SIHCs)
represent
a
promising
option
for
cost‐effective
grid‐scale
energy
storage
due
to
their
combination
of
high
and
power
densities,
as
well
excellent
cycle
stability.
However,
the
practical
application
SIHCs
is
hindered
by
lack
advanced
anode
materials
that
exhibit
fast
ion
diffusion
kinetics
robust
structures.
Herein,
novel
design
featuring
nano‐sized
Fe
3
O
4
developed,
double‐reinforced
porous
carbon
derived
from
metal‐organic
frameworks
(MOFs)
inner
core
support
N,
P‐co‐doped
polymer
decomposition
outer
shell,
resulting
in
pencil‐like
core–shell
structural
composite
(Fe
/NPC).
The
nanograins
abundant
surface
groups
containing
N
P
reduce
charge/electron
transfer
distance
provide
numerous
pseudocapacitive
active
sites,
guaranteeing
output
superior
rate
capability.
optimized
structure
interconnected
framework
effectively
accommodate
volume
changes,
prevent
nanoparticle
agglomeration,
facilitate
ion/electron
transport,
thereby
ensuring
integrity
rapid
kinetics.
In
testing,
/NPC
demonstrated
cycling
durability,
retaining
86.6%
its
initial
capacity
after
2500
cycles
sodium‐ion
batteries
(SIBs).
Impressively,
assembled
SIHC
achieved
notable
density
147.1
W
h
kg
−1
maintained
92%
8000
cycles.
Wiley Interdisciplinary Reviews Computational Molecular Science,
Год журнала:
2025,
Номер
15(2)
Опубликована: Март 1, 2025
ABSTRACT
Molecular
dynamics
(MD)
simulations
have
become
a
powerful
tool
for
studying
double‐layer
systems,
offering
atomistic
insights
into
their
equilibrium
properties
and
dynamic
behaviors.
These
significantly
advanced
the
understanding
of
key
electrochemical
mechanisms
design
devices.
However,
challenges
remain
in
aligning
with
complexities
realistic
applications.
In
this
perspectiv,
we
highlight
critical
areas
enhancing
realism
MD
simulations,
including
refining
methods
representing
electrode
polarization,
improving
electrolyte
models
to
incorporate
structural
compositional
complexities,
simulating
charging
discharging
processes
under
conditions
while
considering
associated
thermal
We
also
stress
importance
scaling
simulation
results
experimental
dimensions
through
multiscale
modeling
dimensionless
analysis.
Overcoming
these
will
allow
advance
our
electrical
behaviors
drive
innovations
development
future
technologies.
Journal of Chemical Theory and Computation,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 4, 2025
In
sequential
multiscale
molecular
dynamics
simulations,
which
advantageously
combine
the
increased
sampling
and
at
coarse-grained
resolution
with
higher
accuracy
of
atomistic
is
altered
over
time.
While
coarse-graining
straightforward
once
mapping
between
defined,
reintroducing
details
still
a
nontrivial
process
called
backmapping.
Here,
we
present
ART-SM,
fragment-based
backmapping
framework
that
learns
from
simulation
data
to
seamlessly
switch
resolution.
ART-SM
requires
minimal
user
input
goes
beyond
state-of-the-art
approaches
by
selecting
multiple
conformations
per
fragment
via
machine
learning
simultaneously
reflect
structure
Boltzmann
distribution.
Additionally,
introduce
novel
refinement
step
connect
individual
fragments
optimizing
specific
bonds,
angles,
dihedral
angles
in
process.
We
demonstrate
our
algorithm
accurately
restores
bond
length,
angle,
angle
distributions
for
various
small
linear
molecules
Martini
beads
resulting
high-resolution
structures
are
representative
conformations.
Moreover,
reconstruction
TIP3P
water
model
fast
robust,
can
be
applied
larger
as
well.
To
illustrate
efficiency
local
autoregressive
approach
simulated
large
realistic
system
containing
surfactants
TAPB
SDS
solution
using
Martini3
force
field.
The
self-assembled
micelles
shapes
were
backmapped
after
training
on
only
short
simulations
single
water-solvated
or
molecule.
Together,
these
results
indicate
potential
method
extended
more
complex
such
lipids,
proteins,
macromolecules,
materials
future.
Abstract
Aqueous
Zn
batteries
(ZBs)
are
promising
candidates
for
large‐scale
energy
storage,
considering
their
intrinsically
safe
features,
competitive
cost,
and
environmental
friendliness.
However,
the
fascinating
metallic
anode
is
subjected
to
severe
issues,
such
as
dendrite
growth,
hydrogen
evolution,
corrosion.
Additionally,
traditional
aqueous
electrolytes'
narrow
electrochemical
windows
temperature
ranges
further
hinder
practical
application
of
ZBs.
Solid‐state
electrolytes,
including
solid
polymer
electrolytes
hydrogel
offer
distinct
paths
mitigate
these
issues
simultaneously
endow
ZBs
with
customizable
functions
flexibility,
self‐healing,
anti‐freezing,
regulated
deposition,
etc,
due
tuneable
structures.
This
review
summarizes
latest
progress
in
developing
ZBs,
focusing
on
modifying
ionic
conductivity,
interfacial
compatibility,
stability,
stability
windows,
improving
adaptability
under
harsh
conditions.
Although
some
achievements
obtained,
many
critical
challenges
still
exist,
it
hoped
guidance
future
research,
accelerating
development
electrolytes.
