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Fix half cell bug #1133

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Aug 27, 2020
Merged

Fix half cell bug #1133

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aa68772
#1132 fix bugs DFN half cell
brosaplanella Aug 27, 2020
b5ca230
flake8
brosaplanella Aug 27, 2020
b349e48
update CHANGELOG
brosaplanella Aug 27, 2020
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1 change: 1 addition & 0 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@

## Bug fixes

- Fixed bug on electrolyte potential for `BasicDFNHalfCell` ([#1133](https://github.com/pybamm-team/PyBaMM/pull/1133))
- Fixed `r_average` to work with `SecondaryBroadcast` ([#1118](https://github.com/pybamm-team/PyBaMM/pull/1118))
- Fixed finite volume discretisation of spherical integrals ([#1118](https://github.com/pybamm-team/PyBaMM/pull/1118))
- `t_eval` now gets changed to a `linspace` if a list of length 2 is passed ([#1113](https://github.com/pybamm-team/PyBaMM/pull/1113))
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50 changes: 26 additions & 24 deletions pybamm/models/full_battery_models/lithium_ion/basic_dfn_half_cell.py
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Expand Up @@ -33,9 +33,7 @@ class BasicDFNHalfCell(BaseModel):
"""

def __init__(
self,
name="Doyle-Fuller-Newman half cell model",
options=None,
self, name="Doyle-Fuller-Newman half cell model", options=None,
):
super().__init__({}, name)
pybamm.citations.register("marquis2019asymptotic")
Expand All @@ -48,7 +46,7 @@ def __init__(
if options["working electrode"] not in ["negative", "positive"]:
raise ValueError(
"The option 'working electrode' should be either 'positive'"
"or 'negative'"
" or 'negative'"
)

self.options.update(options)
Expand All @@ -59,6 +57,11 @@ def __init__(
######################
# Variables that depend on time only are created without a domain
Q = pybamm.Variable("Discharge capacity [A.h]")

# Define some useful scalings
pot = param.potential_scale
i_typ = param.current_scale

# Variables that vary spatially are created with a domain. Depending on
# which is the working electrode we need to define a set variables or another
if working_electrode == "negative":
Expand Down Expand Up @@ -134,7 +137,7 @@ def __init__(
# Set concentration in negative particle to be equal to the initial
# concentration as it is not the working electrode
x_n = pybamm.PrimaryBroadcast(
pybamm.standard_spatial_vars.x_n, "positive particle"
pybamm.standard_spatial_vars.x_n, "negative particle"
)
c_s_n = param.c_n_init(x_n)

Expand Down Expand Up @@ -297,9 +300,11 @@ def __init__(
######################
# Current in the solid
######################
eps_s_n = pybamm.Parameter("Negative electrode active material volume fraction")
eps_s_p = pybamm.Parameter("Positive electrode active material volume fraction")

if working_electrode == "negative":
sigma_eff_n = param.sigma_n * (1 - eps_n) ** param.b_s_n
sigma_eff_n = param.sigma_n * eps_s_n ** param.b_s_n
i_s_n = -sigma_eff_n * pybamm.grad(phi_s_n)
self.boundary_conditions[phi_s_n] = {
"left": (
Expand All @@ -319,7 +324,7 @@ def __init__(
param.c_n_init(0), param.T_init
)
else:
sigma_eff_p = param.sigma_p * (1 - eps_p) ** param.b_s_p
sigma_eff_p = param.sigma_p * eps_s_p ** param.b_s_p
i_s_p = -sigma_eff_p * pybamm.grad(phi_s_p)
self.boundary_conditions[phi_s_p] = {
"left": (pybamm.Scalar(0), "Neumann"),
Expand Down Expand Up @@ -376,19 +381,20 @@ def __init__(
)
self.algebraic[phi_e] = pybamm.div(i_e) - j

ref_potential = param.U_n_ref / pot

if working_electrode == "negative":
self.boundary_conditions[phi_e] = {
"left": (pybamm.Scalar(0), "Neumann"),
"right": (pybamm.Scalar(0), "Dirichlet"),
"right": (ref_potential, "Dirichlet"),
}
else:
self.boundary_conditions[phi_e] = {
"left": (pybamm.Scalar(0), "Dirichlet"),
"left": (ref_potential, "Dirichlet"),
"right": (pybamm.Scalar(0), "Neumann"),
}

self.initial_conditions[phi_e] = pybamm.Scalar(0)

self.initial_conditions[phi_e] = ref_potential
######################
# (Some) variables
######################
Expand All @@ -398,12 +404,9 @@ def __init__(
"Lithium counter electrode exchange-current density [A.m-2]"
)

pot = param.potential_scale
i_typ = param.current_scale

if working_electrode == "negative":
voltage = pybamm.boundary_value(phi_s_n, "left")
voltage_dim = param.U_n_ref + pot * voltage
voltage = pybamm.boundary_value(phi_s_n, "left") - ref_potential
voltage_dim = pot * pybamm.boundary_value(phi_s_n, "left")
vdrop_Li = 2 * pybamm.arcsinh(
i_cell * i_typ / j_Li
) + L_Li * i_typ * i_cell / (sigma_Li * pot)
Expand All @@ -412,7 +415,7 @@ def __init__(
+ L_Li * i_typ * i_cell / sigma_Li
)
else:
voltage = pybamm.boundary_value(phi_s_p, "right")
voltage = pybamm.boundary_value(phi_s_p, "right") - ref_potential
voltage_dim = param.U_p_ref + pot * voltage
vdrop_Li = -(
2 * pybamm.arcsinh(i_cell * i_typ / j_Li)
Expand All @@ -436,8 +439,7 @@ def __init__(
"Negative particle surface concentration [mol.m-3]": param.c_n_max
* c_s_surf_n,
"X-averaged negative particle surface concentration [mol.m-3]":
param.c_n_max
* c_s_surf_n_av,
param.c_n_max * c_s_surf_n_av,
"Negative particle concentration [mol.m-3]": param.c_n_max * c_s_n,
"Electrolyte concentration": c_e,
"Electrolyte concentration [mol.m-3]": param.c_e_typ * c_e,
Expand All @@ -447,17 +449,17 @@ def __init__(
"Positive particle surface concentration [mol.m-3]": param.c_p_max
* c_s_surf_p,
"X-averaged positive particle surface concentration [mol.m-3]":
param.c_p_max
* c_s_surf_p_av,
param.c_p_max * c_s_surf_p_av,
"Positive particle concentration [mol.m-3]": param.c_p_max * c_s_p,
"Current [A]": I,
"Negative electrode potential": phi_s_n,
"Negative electrode potential [V]": param.U_n_ref + pot * phi_s_n,
"Negative electrode potential [V]": pot * phi_s_n,
"Negative electrode open circuit potential": param.U_n(c_s_surf_n, T),
"Electrolyte potential": phi_e,
"Electrolyte potential [V]": pot * phi_e,
"Electrolyte potential [V]": -param.U_n_ref + pot * phi_e,
"Positive electrode potential": phi_s_p,
"Positive electrode potential [V]": param.U_p_ref + pot * phi_s_p,
"Positive electrode potential [V]": (param.U_p_ref - param.U_n_ref)
+ pot * phi_s_p,
"Positive electrode open circuit potential": param.U_p(c_s_surf_p, T),
"Voltage drop": voltage,
"Voltage drop [V]": voltage_dim,
Expand Down