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make SEI single layer only #4470

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merged 19 commits into from
Nov 21, 2024
Merged

make SEI single layer only #4470

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92719ee
make SEI single layer only
valentinsulzer Sep 26, 2024
482f5f8
fix failing tests
brosaplanella Oct 9, 2024
5e1a46b
Merge branch 'develop' into single-layer-sei
brosaplanella Oct 9, 2024
ad80542
remove some further instances of inner & outer SEI
brosaplanella Oct 10, 2024
ce2b988
shorten comment
brosaplanella Oct 10, 2024
a6ece74
fix failing tests
brosaplanella Oct 10, 2024
5097437
switch examples to IDAKLU solver for robustness
brosaplanella Oct 10, 2024
1f5cad2
fix typo with SEI OCP
brosaplanella Oct 10, 2024
c4a772c
revert to U_SEI = 0.4 V, except O'Kane2022 where beta_inner = 0
brosaplanella Oct 10, 2024
9c2dc96
change U_SEI in example to avoid simulation to break (replicates old …
brosaplanella Oct 10, 2024
fb19d84
update CHANGELOG (and sort older entries)
brosaplanella Oct 10, 2024
aa484f9
remove duplicated entry from CHANGELOG
brosaplanella Oct 10, 2024
faee34d
Merge branch 'develop' into single-layer-sei
kratman Oct 10, 2024
61118ca
Update src/pybamm/models/submodels/interface/sei/sei_growth.py
kratman Oct 10, 2024
3c151f8
revert some parameter changes as suggested by Simon
brosaplanella Oct 11, 2024
e155d4f
Merge branch 'single-layer-sei' of github.com:pybamm-team/PyBaMM into…
brosaplanella Oct 11, 2024
c92315e
reduce SEI diffusivity to 2 significant digits (used to be 16)
brosaplanella Oct 11, 2024
a278122
Merge remote-tracking branch 'origin/develop' into single-layer-sei
brosaplanella Nov 21, 2024
bf2342a
Fix changelog
kratman Nov 21, 2024
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7 changes: 2 additions & 5 deletions src/pybamm/input/parameters/lithium_ion/Chen2020.py
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Original file line number Diff line number Diff line change
Expand Up @@ -227,9 +227,7 @@ def get_parameter_values():
"chemistry": "lithium_ion",
# sei
"Ratio of lithium moles to SEI moles": 2.0,
"Inner SEI reaction proportion": 0.5,
"Inner SEI partial molar volume [m3.mol-1]": 9.585e-05,
"Outer SEI partial molar volume [m3.mol-1]": 9.585e-05,
"SEI partial molar volume [m3.mol-1]": 9.585e-05,
"SEI reaction exchange current density [A.m-2]": 1.5e-07,
"SEI resistivity [Ohm.m]": 200000.0,
"Outer SEI solvent diffusivity [m2.s-1]": 2.5000000000000002e-22,
Expand All @@ -239,8 +237,7 @@ def get_parameter_values():
"Inner SEI electron conductivity [S.m-1]": 8.95e-14,
"Inner SEI lithium interstitial diffusivity [m2.s-1]": 1e-20,
"Lithium interstitial reference concentration [mol.m-3]": 15.0,
"Initial inner SEI thickness [m]": 2.5e-09,
"Initial outer SEI thickness [m]": 2.5e-09,
"Initial SEI thickness [m]": 5e-09,
"EC initial concentration in electrolyte [mol.m-3]": 4541.0,
"EC diffusivity [m2.s-1]": 2e-18,
"SEI kinetic rate constant [m.s-1]": 1e-12,
Expand Down
7 changes: 2 additions & 5 deletions src/pybamm/input/parameters/lithium_ion/Marquis2019.py
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Original file line number Diff line number Diff line change
Expand Up @@ -352,9 +352,7 @@ def get_parameter_values():
"chemistry": "lithium_ion",
# sei
"Ratio of lithium moles to SEI moles": 2.0,
"Inner SEI reaction proportion": 0.5,
"Inner SEI partial molar volume [m3.mol-1]": 9.585e-05,
"Outer SEI partial molar volume [m3.mol-1]": 9.585e-05,
"SEI partial molar volume [m3.mol-1]": 9.585e-05,
"SEI growth transfer coefficient": 0.5,
"SEI reaction exchange current density [A.m-2]": 1.5e-07,
"SEI resistivity [Ohm.m]": 200000.0,
Expand All @@ -365,8 +363,7 @@ def get_parameter_values():
"Inner SEI electron conductivity [S.m-1]": 8.95e-14,
"Inner SEI lithium interstitial diffusivity [m2.s-1]": 1e-20,
"Lithium interstitial reference concentration [mol.m-3]": 15.0,
"Initial inner SEI thickness [m]": 2.5e-09,
"Initial outer SEI thickness [m]": 2.5e-09,
"Initial SEI thickness [m]": 5e-09,
"EC initial concentration in electrolyte [mol.m-3]": 4541.0,
"EC diffusivity [m2.s-1]": 2e-18,
"SEI kinetic rate constant [m.s-1]": 1e-12,
Expand Down
106 changes: 23 additions & 83 deletions src/pybamm/models/submodels/interface/sei/base_sei.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,43 +55,33 @@ def get_coupled_variables(self, variables):

return variables

def _get_standard_thickness_variables(self, L_inner, L_outer):
def _get_standard_thickness_variables(self, L):
"""
A private function to obtain the standard variables which
can be derived from the local SEI thickness.

Parameters
----------
L_inner : :class:`pybamm.Symbol`
The inner SEI thickness.
L_outer : :class:`pybamm.Symbol`
The outer SEI thickness.
L : :class:`pybamm.Symbol`
The SEI thickness.

Returns
-------
variables : dict
The variables which can be derived from the SEI thicknesses.
"""
domain, Domain = self.domain_Domain
variables = {
f"{Domain} inner {self.reaction_name}thickness [m]": L_inner,
f"{Domain} outer {self.reaction_name}thickness [m]": L_outer,
}
variables = {f"{Domain} {self.reaction_name}thickness [m]": L}

if self.reaction_loc != "interface":
L_inner_av = pybamm.x_average(L_inner)
L_outer_av = pybamm.x_average(L_outer)
L_av = pybamm.x_average(L)
variables.update(
{
f"X-averaged {domain} inner {self.reaction_name}"
"thickness [m]": L_inner_av,
f"X-averaged {domain} outer {self.reaction_name}"
"thickness [m]": L_outer_av,
f"X-averaged {domain} {self.reaction_name}thickness [m]": L_av,
}
)
# Get variables related to the total thickness
L_sei = L_inner + L_outer
variables.update(self._get_standard_total_thickness_variables(L_sei))
variables.update(self._get_standard_total_thickness_variables(L))

return variables

Expand Down Expand Up @@ -135,49 +125,33 @@ def _get_standard_concentration_variables(self, variables):
# Set scales to one for the "no SEI" model so that they are not required
# by parameter values in general
if isinstance(self, pybamm.sei.NoSEI):
L_to_n_inner = 0
L_to_n_outer = 0
L_to_n = 0
n_SEI_0 = 0
n_crack_0 = 0
z_sei = 1
else:
if self.reaction_loc == "interface":
# m * (mol/m3) = mol/m2 (n is an interfacial quantity)
L_to_n_inner = 1 / phase_param.V_bar_inner
L_to_n_outer = 1 / phase_param.V_bar_outer
L_to_n_inner_0 = L_to_n_inner
L_to_n_outer_0 = L_to_n_outer
L_to_n = 1 / phase_param.V_bar
L_to_n_0 = L_to_n
else:
# m * (mol/m4) = mol/m3 (n is a bulk quantity)
a = variables[
f"{Domain} electrode {self.phase_name}"
"surface area to volume ratio [m-1]"
]
L_to_n_inner = a / phase_param.V_bar_inner
L_to_n_outer = a / phase_param.V_bar_outer
L_to_n_inner_0 = phase_param.a_typ / phase_param.V_bar_inner
L_to_n_outer_0 = phase_param.a_typ / phase_param.V_bar_outer
L_to_n = a / phase_param.V_bar_sei
L_to_n_0 = phase_param.a_typ / phase_param.V_bar_sei
z_sei = phase_param.z_sei
L_inner_0 = phase_param.L_inner_0
L_outer_0 = phase_param.L_outer_0
L_inner_crack_0 = phase_param.L_inner_crack_0
L_outer_crack_0 = phase_param.L_outer_crack_0
n_SEI_0 = L_inner_0 * L_to_n_inner_0 + L_outer_0 * L_to_n_outer_0
n_crack_0 = (
L_inner_crack_0 * L_to_n_inner_0 + L_outer_crack_0 * L_to_n_outer_0
)
L_0 = phase_param.L_sei_0
L_crack_0 = phase_param.L_sei_crack_0
n_SEI_0 = L_0 * L_to_n_0
n_crack_0 = L_crack_0 * L_to_n_0

if self.reaction == "SEI":
L_inner = variables[f"{Domain} inner {reaction_name}thickness [m]"]
L_outer = variables[f"{Domain} outer {reaction_name}thickness [m]"]

n_inner = L_inner * L_to_n_inner # inner SEI concentration
n_outer = L_outer * L_to_n_outer # outer SEI concentration
L = variables[f"{Domain} {reaction_name}thickness [m]"]

n_inner_av = pybamm.x_average(n_inner)
n_outer_av = pybamm.x_average(n_outer)

n_SEI = n_inner + n_outer # SEI concentration
n_SEI = L * L_to_n
n_SEI_xav = pybamm.x_average(n_SEI)
n_SEI_av = pybamm.yz_average(n_SEI_xav)

Expand All @@ -199,12 +173,6 @@ def _get_standard_concentration_variables(self, variables):

variables.update(
{
f"{Domain} inner {reaction_name}concentration [mol.m-3]": n_inner,
f"X-averaged {domain} inner {reaction_name}"
"concentration [mol.m-3]": n_inner_av,
f"{Domain} outer {reaction_name}concentration [mol.m-3]": n_outer,
f"X-averaged {domain} outer {reaction_name}"
"concentration [mol.m-3]": n_outer_av,
f"{Domain} {reaction_name}concentration [mol.m-3]": n_SEI,
f"X-averaged {domain} {reaction_name}"
"concentration [mol.m-3]": n_SEI_xav,
Expand All @@ -216,17 +184,10 @@ def _get_standard_concentration_variables(self, variables):
)
# Concentration variables are handled slightly differently for SEI on cracks
elif self.reaction == "SEI on cracks":
L_inner_cr = variables[f"{Domain} inner {reaction_name}thickness [m]"]
L_outer_cr = variables[f"{Domain} outer {reaction_name}thickness [m]"]
L_cr = variables[f"{Domain} {reaction_name}thickness [m]"]
roughness = variables[f"{Domain} electrode roughness ratio"]

n_inner_cr = L_inner_cr * L_to_n_inner * (roughness - 1)
n_outer_cr = L_outer_cr * L_to_n_outer * (roughness - 1)

n_inner_cr_av = pybamm.x_average(n_inner_cr)
n_outer_cr_av = pybamm.x_average(n_outer_cr)

n_SEI_cr = n_inner_cr + n_outer_cr # SEI on cracks concentration
n_SEI_cr = L_cr * L_to_n * (roughness - 1) # SEI on cracks concentration
n_SEI_cr_xav = pybamm.x_average(n_SEI_cr)
n_SEI_cr_av = pybamm.yz_average(n_SEI_cr_xav)

Expand All @@ -248,14 +209,6 @@ def _get_standard_concentration_variables(self, variables):

variables.update(
{
f"{Domain} inner {reaction_name}"
"concentration [mol.m-3]": n_inner_cr,
f"X-averaged {domain} inner {reaction_name}"
"concentration [mol.m-3]": n_inner_cr_av,
f"{Domain} outer {reaction_name}"
"concentration [mol.m-3]": n_outer_cr,
f"X-averaged {domain} outer {reaction_name}"
"concentration [mol.m-3]": n_outer_cr_av,
f"{Domain} {reaction_name}" "concentration [mol.m-3]": n_SEI_cr,
f"X-averaged {domain} {reaction_name}"
"concentration [mol.m-3]": n_SEI_cr_xav,
Expand All @@ -268,37 +221,24 @@ def _get_standard_concentration_variables(self, variables):

return variables

def _get_standard_reaction_variables(self, j_inner, j_outer):
def _get_standard_reaction_variables(self, j_sei):
"""
A private function to obtain the standard variables which
can be derived from the SEI interfacial reaction current

Parameters
----------
j_inner : :class:`pybamm.Symbol`
The inner SEI interfacial reaction current.
j_outer : :class:`pybamm.Symbol`
The outer SEI interfacial reaction current.
j_sei : :class:`pybamm.Symbol`
The SEI interfacial reaction current.

Returns
-------
variables : dict
The variables which can be derived from the SEI currents.
"""
domain, Domain = self.domain_Domain
j_inner_av = pybamm.x_average(j_inner)
j_outer_av = pybamm.x_average(j_outer)
j_sei = j_inner + j_outer

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Why is there no jsei_av variable?

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It is defined later on, in lines 248-253

variables = {
f"{Domain} electrode inner {self.reaction_name}"
"interfacial current density [A.m-2]": j_inner,
f"X-averaged {domain} electrode inner {self.reaction_name}"
"interfacial current density [A.m-2]": j_inner_av,
f"{Domain} electrode outer {self.reaction_name}"
"interfacial current density [A.m-2]": j_outer,
f"X-averaged {domain} electrode outer {self.reaction_name}"
"interfacial current density [A.m-2]": j_outer_av,
f"{Domain} electrode {self.reaction_name}"
"interfacial current density [A.m-2]": j_sei,
}
Expand Down
7 changes: 3 additions & 4 deletions src/pybamm/models/submodels/interface/sei/constant_sei.py
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Original file line number Diff line number Diff line change
Expand Up @@ -33,9 +33,8 @@ def __init__(self, param, domain, options, phase="primary"):
def get_fundamental_variables(self):
domain = self.domain.lower()
# Constant thicknesses
L_inner = self.phase_param.L_inner_0
L_outer = self.phase_param.L_outer_0
variables = self._get_standard_thickness_variables(L_inner, L_outer)
L_sei = self.phase_param.L_sei_0
variables = self._get_standard_thickness_variables(L_sei)

# Reactions
if self.reaction_loc == "interface":
Expand All @@ -44,7 +43,7 @@ def get_fundamental_variables(self):
zero = pybamm.FullBroadcast(
pybamm.Scalar(0), f"{domain} electrode", "current collector"
)
variables.update(self._get_standard_reaction_variables(zero, zero))
variables.update(self._get_standard_reaction_variables(zero))

return variables

Expand Down
4 changes: 2 additions & 2 deletions src/pybamm/models/submodels/interface/sei/no_sei.py
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Original file line number Diff line number Diff line change
Expand Up @@ -36,8 +36,8 @@ def get_fundamental_variables(self):
zero = pybamm.FullBroadcast(
pybamm.Scalar(0), f"{domain} electrode", "current collector"
)
variables = self._get_standard_thickness_variables(zero, zero)
variables.update(self._get_standard_reaction_variables(zero, zero))
variables = self._get_standard_thickness_variables(zero)
variables.update(self._get_standard_reaction_variables(zero))
return variables

def get_coupled_variables(self, variables):
Expand Down
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