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
Chemical Communications,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 1, 2025
Various
computational
methodologies,
encompassing
quantum
chemistry,
molecular
dynamics
simulations,
and
high-throughput
screening,
have
been
reviewed
for
their
applications
in
electrolyte
design
lithium-ion
batteries.
Chemical Reviews,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 8, 2025
In
recent
years,
solid-state
Li
batteries
(SSLBs)
have
emerged
as
a
promising
solution
to
address
the
safety
concerns
associated.
However,
limited
electrochemical
window
(ECW)
of
electrolytes
(SEs)
remains
critical
constraint
full
battery
application.
Understanding
factors
that
influence
ECW
is
an
essential
step
toward
designing
more
robust
and
high-performance
systems.
This
review
provides
detailed
classification
various
"windows"
SEs
comprehensive
understanding
associated
interfacial
stability
in
The
paper
begins
with
historical
overview
SE
development,
followed
by
discussion
their
structural
characteristics.
Next,
examination
methodologies
used
calculate
measure
presented,
culminating
proposal
standardized
testing
procedures.
Furthermore,
analysis
numerous
parameters
thermodynamic
provided,
along
synthesis
strategies
these
challenges.
At
last,
this
concludes
in-depth
exploration
issues
exhibiting
narrow
ECWs
SSLBs.
Abstract
Graphite,
with
its
exceptional
cyclic
performance,
continues
to
dominate
as
the
preferred
anode
material
for
lithium‐ion
batteries.
However
high‐energy
application
gains
momentum,
there
is
growing
demand
higher
capacities
that
alloying/de
alloying
and
conversion
type
materials
can
offer.
Despite
their
potential,
these
are
plagued
by
challenges
such
volumetric
fluctuations,
low
conductivities,
poor
stability.
Carbon
nanostructures,
on
other
hand,
show
tremendous
promise
volume
expansion,
high
ion
diffusion
rates,
excellent
conductivity.
Nevertheless,
limited
areal
densities
restrict
widespread
utilization.
To
address
limitations,
various
strategies
doping,
composite
formation,
structural
modification
have
been
proposed.
This
article
provides
a
succinct
overview
of
carbon
nanomaterials
electrochemical
performance
3D
carbon‐based
anodes,
along
comprehensive
analysis
employed
overcome
associated
while
evaluating
potential
prospects
in
field.
The Journal of Chemical Physics,
Год журнала:
2024,
Номер
161(12)
Опубликована: Сен. 25, 2024
Modeling
solvation
dynamics
and
properties
is
crucial
for
developing
electrolytes
electrochemical
energy
storage
conversion
devices.
This
work
reports
an
on-the-fly
multi-objective
Bayesian
optimization
(OTF-MOBO)
method
to
parameterize
force
fields
modeling
ionic
structures,
thermodynamics,
transport
using
molecular
simulations.
By
leveraging
solvation-free
radii
as
training
data,
we
employ
the
data-driven
OTF-MOBO
algorithm
actively
optimize
field
parameters.
The
accuracy
was
evaluated
in
simulations
until
Pareto
front
parameter
space
reached
through
minimized
prediction
errors
both
radii.
Using
transition
metal
redox
ions
(Fe3+/Fe2+,
Cr3+/Cr2+,
Cu2+/Cu+)
aqueous
solution
examples,
demonstrate
that
simple
combining
Lenard–Jones
potential
Coulombic
can
achieve
relative
error
below
2%
free
optimized
be
further
extrapolated
predict
entropy
diffusivities
with
10%
compared
experiments.
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
