Molecular simulations of hydrogen diffusion in underground porous media: Implications for storage under varying pressure, confinement, and surface chemistry conditions
International Journal of Hydrogen Energy,
Год журнала:
2024,
Номер
65, С. 540 - 547
Опубликована: Апрель 9, 2024
Язык: Английский
Strategies for hydrogen storage in a depleted sandstone reservoir from the San Joaquin Basin, California (USA) based on high-fidelity numerical simulations
Journal of Energy Storage,
Год журнала:
2024,
Номер
94, С. 112508 - 112508
Опубликована: Июнь 13, 2024
Язык: Английский
Analytical study of bioclogging effects in underground hydrogen storage
International Journal of Hydrogen Energy,
Год журнала:
2024,
Номер
94, С. 862 - 870
Опубликована: Ноя. 16, 2024
Язык: Английский
Molecular Density Fluctuations Control Solubility and Diffusion for Confined Aqueous Hydrogen
The Journal of Physical Chemistry Letters,
Год журнала:
2024,
Номер
15(31), С. 8114 - 8124
Опубликована: Авг. 1, 2024
Hydrogen's
contribution
to
a
sustainable
energy
transformation
requires
intermittent
storage
technologies,
e.g.,
underground
hydrogen
(UHS).
Toward
designing
UHS
sites,
atomistic
molecular
dynamics
(MD)
simulations
are
used
here
quantify
thermodynamic
and
transport
properties
for
confined
aqueous
H2.
Slit-shaped
pores
of
width
10
20
Å
carved
out
kaolinite.
Within
these
pores,
water
yields
pronounced
hydration
layers.
Molecular
H2
distributes
along
layers,
yielding
solubilities
up
∼25
times
those
in
the
bulk.
Hydrogen
accumulates
near
siloxane
surface,
where
density
fluctuates
significantly.
On
contrary,
dense
layer
forms
on
gibbsite
which
is,
most
part,
depleted
Although
confinement
reduces
mobility,
diffusion
increases
as
kaolinite
pore
decreases,
also
consequence
fluctuations.
These
results
relate
permeability
sites.
Язык: Английский
Molecular mechanisms of hydrogen leakage and blockage in kaolinite nano-cracks for underground hydrogen storage
Physics of Fluids,
Год журнала:
2025,
Номер
37(1)
Опубликована: Янв. 1, 2025
Underground
H2
storage
in
saline
aquifers
is
critical
for
advancing
the
global
energy
transition
through
large-scale
utilization.
However,
cyclic
stress-induced
nano-cracks
caprocks
may
lead
to
leakage
due
small
size
and
high
diffusivity
of
H2.
This
study
employed
molecular
dynamics
simulations
exploring
occurrence
states
H2O
near
kaolinite
surfaces,
particularly
focusing
on
when
a
nano-crack
formed.
We
examined
effects
basal
surfaces
(gibbsite
siloxane),
water
content,
cushion
gases
(CH4
CO2).
In
gibbsite
aquifers,
formed
adsorption
layers;
while
siloxane
it
appeared
as
droplets
or
bridges.
Upon
formation,
initial
occurred
but
halted
once
number
blocked
crack.
was
generally
higher
than
except
at
low
content.
Increased
content
significantly
reduced
by
rapidly
achieving
number,
whereas
effect
depended
distribution.
Cushion
effectively
mitigated
leakage.
CO2
outperformed
CH4
their
varied
based
hindering
entry
into
crack,
not
only
impeded
also
assisted
blocking
Our
analysis
density
distributions,
dynamics,
configurations,
excess
chemical
potentials
provides
insights
blockage
mechanisms
aqueous
environments
caprock
minerals,
facilitating
evaluation
feasibility
aquifers.
Язык: Английский
Hydrogeochemical modeling of hydrogen storage in depleted gas reservoirs: Insights from local and global sensitivity analysis
Applied Energy,
Год журнала:
2025,
Номер
391, С. 125940 - 125940
Опубликована: Апрель 22, 2025
Язык: Английский
Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness
Energy & Fuels,
Год журнала:
2024,
Номер
38(21), С. 21642 - 21650
Опубликована: Окт. 23, 2024
Diffusion
of
hydrogen
(H2)
is
important
to
understand
the
leakage
risk
and
transport
behavior
for
H2
geologic
storage.
We
applied
molecular
dynamics
simulations
investigate
influencing
factors
diffusion
in
slit
pores
calcite,
hematite,
quartz,
owing
their
abundance.
It
revealed
that
self-diffusion
coefficient
increases
with
temperature,
regardless
type
pore
minerals.
The
20
nm
falls
into
bulk
regime
when
pressure
10
MPa.
decreases
all
three
types
pores,
following
a
power
law
model
exponents
ranging
from
−0.825
−0.964.
Furthermore,
impact
confinement
on
more
pronounced
stronger
interactions
H2-like
calcite.
role
surface
roughness
depends
aperture.
rough
enhances
larger
due
enlarged
effective
space,
whereas
it
weakens
small
adsorption.
These
findings
will
fill
knowledge
gap
coupling
effect
different
diffusion.
Язык: Английский