Chemical Engineering Journal,
Journal Year:
2024,
Volume and Issue:
490, P. 151625 - 151625
Published: April 24, 2024
In
the
rapidly
evolving
landscape
of
electrochemical
energy
storage
(EES),
advent
artificial
intelligence
(AI)
has
emerged
as
a
keystone
for
innovation
in
material
design,
propelling
forward
design
and
discovery
batteries,
fuel
cells,
supercapacitors,
many
other
functional
materials.
This
review
paper
elucidates
burgeoning
role
AI
materials
from
foundational
machine
learning
(ML)
techniques
to
its
current
pivotal
advancing
frontiers
science
storage,
including
enhancing
performance,
durability,
safety
battery
technologies,
cell
efficiency
longevity,
fine-tuning
supercapacitors
achieve
superior
capabilities.
Collectively,
we
present
comprehensive
overview
recent
advancements
that
have
significantly
accelerated
development
next-generation
EES,
offering
insights
into
future
research
trajectories
potential
unlock
new
horizons
science.
Chemical Reviews,
Journal Year:
2022,
Volume and Issue:
122(4), P. 4493 - 4551
Published: Jan. 13, 2022
Operando
characterization
plays
an
important
role
in
revealing
the
structure-property
relationships
of
organic
mixed
ionic/electronic
conductors
(OMIECs),
enabling
direct
observation
dynamic
changes
during
device
operation
and
thus
guiding
development
new
materials.
This
review
focuses
on
application
different
operando
techniques
study
OMIECs,
highlighting
time-dependent
bias-dependent
structure,
composition,
morphology
information
extracted
from
these
techniques.
We
first
illustrate
needs,
requirements,
challenges
then
provide
overview
relevant
experimental
techniques,
including
spectroscopy,
scattering,
microbalance,
microprobe,
electron
microscopy.
also
compare
silico
methods
discuss
interplay
computational
with
Finally,
we
outlook
future
for
OMIEC-based
devices
look
toward
multimodal
more
comprehensive
accurate
description
OMIECs.
The Journal of Chemical Physics,
Journal Year:
2023,
Volume and Issue:
158(5)
Published: Feb. 6, 2023
In
this
work,
we
discuss
the
use
of
scaled
charges
when
developing
force
fields
for
NaCl
in
water.
We
shall
develop
Na+
and
Cl-
using
following
values
charge
(in
electron
units):
±0.75,
±0.80,
±0.85,
±0.92
along
with
TIP4P/2005
model
water
(for
which
previous
were
proposed
q
=
±0.85
±1).
The
properties
considered
work
are
densities,
structural
properties,
transport
surface
tension,
freezing
point
depression,
maximum
density.
All
developed
models
able
to
describe
quite
well
experimental
densities.
Structural
described
by
equal
or
larger
than
tension
±0.92,
density
±0.75.
a
±0.75
is
reproduce
high
accuracy
viscosities
diffusion
coefficients
solutions
first
time.
have
also
case
KCl
water,
results
obtained
fully
consistent
those
NaCl.
There
no
value
all
work.
Although
certainly
not
final
word
development
electrolytes
its
may
some
practical
advantages.
Certain
could
be
best
option
interest
certain
properties.
Faraday Discussions,
Journal Year:
2023,
Volume and Issue:
246, P. 60 - 124
Published: Jan. 1, 2023
A
general
theory
of
coupled
ion-electron
transfer
(CIET)
is
presented,
which
unifies
Marcus
kinetics
electron
(ET)
with
Butler-Volmer
ion
(IT).
In
the
limit
large
reorganization
energy,
predicts
normal
"electron-coupled
transfer"
(ECIT).
energies,
"ion-coupled
(ICET),
where
charge
coefficient
and
exchange
current
are
connected
to
microscopic
properties
electrode/electrolyte
interface.
ICET
regime,
reductive
oxidative
branches
Tafel's
law
predicted
hold
over
a
wide
range
overpotentials,
bounded
by
ion-transfer
energies
for
oxidation
reduction,
respectively.
The
probability
distribution
transferring
in
CIET
smoothly
interpolates
between
shifted
Gaussian
ECIT
(as
Gerischer-Marcus
ET)
an
asymmetric,
fat-tailed
Meixner
centered
at
Fermi
level
ICET.
latter
may
help
interpret
asymmetric
line
shapes
x-ray
photo-electron
spectroscopy
(XPS)
Auger
(AES)
metal
surfaces
terms
shake-up
relaxation
ionized
atom
its
image
polaron
transition
inverted
ECIT,
leading
universal
reaction-limited
electrodes,
dominated
barrierless
quantum
transitions.
Uniformly
valid,
closed-form
asymptotic
approximations
derived
that
limiting
rate
expressions
using
simple
but
accurate
mathematical
functions.
applied
lithium
intercalation
iron
phosphate
(LFP)
found
provide
consistent
description
observed
dependence
on
overpotential,
temperature
concentration.
thus
provides
critical
bridge
electrochemistry
electrochemical
engineering,
find
many
other
applications
extensions.
Chemical Engineering Journal,
Journal Year:
2024,
Volume and Issue:
490, P. 151625 - 151625
Published: April 24, 2024
In
the
rapidly
evolving
landscape
of
electrochemical
energy
storage
(EES),
advent
artificial
intelligence
(AI)
has
emerged
as
a
keystone
for
innovation
in
material
design,
propelling
forward
design
and
discovery
batteries,
fuel
cells,
supercapacitors,
many
other
functional
materials.
This
review
paper
elucidates
burgeoning
role
AI
materials
from
foundational
machine
learning
(ML)
techniques
to
its
current
pivotal
advancing
frontiers
science
storage,
including
enhancing
performance,
durability,
safety
battery
technologies,
cell
efficiency
longevity,
fine-tuning
supercapacitors
achieve
superior
capabilities.
Collectively,
we
present
comprehensive
overview
recent
advancements
that
have
significantly
accelerated
development
next-generation
EES,
offering
insights
into
future
research
trajectories
potential
unlock
new
horizons
science.
