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fix Prada parameter set #3096

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Jul 5, 2023
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fix Prada parameter set #3096

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dbb9871
finish Prada
valentinsulzer Jul 4, 2023
8e9b7df
Merge branch 'develop' into fix-prada
valentinsulzer Jul 4, 2023
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7 changes: 5 additions & 2 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
@@ -1,12 +1,16 @@
# [Unreleased](https://github.com/pybamm-team/PyBaMM/)

## Bug fixes

- Parameters in `Prada2013` have been updated to better match those given in the paper, which is a 2.3 Ah cell, instead of the mix-and-match with the 1.1 Ah cell from Lain2019.

# [v23.5](https://github.com/pybamm-team/PyBaMM/tree/v23.5) - 2023-06-18

## Features

- Enable multithreading in IDAKLU solver ([#2947](https://github.com/pybamm-team/PyBaMM/pull/2947))
- If a solution contains cycles and steps, the cycle number and step number are now saved when `solution.save_data()` is called ([#2931](https://github.com/pybamm-team/PyBaMM/pull/2931))
- Experiments can now be given a `start_time` to define when each step should be triggered ([#2616](https://github.com/pybamm-team/PyBaMM/pull/2616))
- Experiments can now be given a `start_time` to define when each step should be triggered ([#2616](https://github.com/pybamm-team/PyBaMM/pull/2616))

## Optimizations

Expand Down Expand Up @@ -43,7 +47,6 @@
- PyBaMM is now natively supported on Apple silicon chips (`M1/M2`) ([#2435](https://github.com/pybamm-team/PyBaMM/pull/2435))
- PyBaMM is now supported on Python `3.10` and `3.11` ([#2435](https://github.com/pybamm-team/PyBaMM/pull/2435))


## Optimizations

- Fixed deprecated `interp2d` method by switching to `xarray.DataArray` as the backend for `ProcessedVariable` ([#2907](https://github.com/pybamm-team/PyBaMM/pull/2907))
Expand Down
168 changes: 49 additions & 119 deletions pybamm/input/parameters/lithium_ion/Prada2013.py
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Expand Up @@ -4,7 +4,7 @@
def graphite_LGM50_ocp_Chen2020(sto):
"""
LG M50 Graphite open-circuit potential as a function of stochiometry, fit taken
from [1].
from [1]. Prada2013 doesn't give an OCP for graphite, so we use this instead.

References
----------
Expand Down Expand Up @@ -74,9 +74,10 @@ def graphite_LGM50_electrolyte_exchange_current_density_Chen2020(
)


def LFP_ocp_ashfar2017(sto):
def LFP_ocp_Afshar2017(sto):
"""
Open-circuit potential for LFP
Open-circuit potential for LFP. Prada2013 doesn't give an OCP for LFP, so we use
Afshar2017 instead.

References
----------
Expand Down Expand Up @@ -134,47 +135,10 @@ def LFP_electrolyte_exchange_current_density_kashkooli2017(c_e, c_s_surf, c_s_ma
)


def electrolyte_diffusivity_Nyman2008(c_e, T):
"""
Diffusivity of LiPF6 in EC:EMC (3:7) as a function of ion concentration. The data
comes from [1]

References
----------
.. [1] A. Nyman, M. Behm, and G. Lindbergh, "Electrochemical characterisation and
modelling of the mass transport phenomena in LiPF6-EC-EMC electrolyte,"
Electrochim. Acta, vol. 53, no. 22, pp. 6356–6365, 2008.

Parameters
----------
c_e: :class:`pybamm.Symbol`
Dimensional electrolyte concentration
T: :class:`pybamm.Symbol`
Dimensional temperature

Returns
-------
:class:`pybamm.Symbol`
Solid diffusivity
"""

D_c_e = 8.794e-11 * (c_e / 1000) ** 2 - 3.972e-10 * (c_e / 1000) + 4.862e-10

# Nyman et al. (2008) does not provide temperature dependence

return D_c_e


def electrolyte_conductivity_Nyman2008(c_e, T):
def electrolyte_conductivity_Prada2013(c_e, T):
"""
Conductivity of LiPF6 in EC:EMC (3:7) as a function of ion concentration. The data
comes from [1].

References
----------
.. [1] A. Nyman, M. Behm, and G. Lindbergh, "Electrochemical characterisation and
modelling of the mass transport phenomena in LiPF6-EC-EMC electrolyte,"
Electrochim. Acta, vol. 53, no. 22, pp. 6356–6365, 2008.
comes from :footcite:`Prada2013`.

Parameters
----------
Expand All @@ -186,126 +150,92 @@ def electrolyte_conductivity_Nyman2008(c_e, T):
Returns
-------
:class:`pybamm.Symbol`
Solid diffusivity
Solid conductivity
"""
# convert c_e from mol/m3 to mol/L
c_e = c_e / 1e6

sigma_e = (
0.1297 * (c_e / 1000) ** 3 - 2.51 * (c_e / 1000) ** 1.5 + 3.329 * (c_e / 1000)
)

# Nyman et al. (2008) does not provide temperature dependence
4.1253e-4
+ 5.007 * c_e
- 4721.2 * c_e**2
+ 1.5094e6 * c_e**3
- 1.6018e8 * c_e**4
) * 1e3

return sigma_e


# Call dict via a function to avoid errors when editing in place
def get_parameter_values():
"""
Parameters for an A123 LFP cell, from the paper :footcite:t:`Lain2019`

LG M50 Graphite negative electrode parameters
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Parameters for negative electrode (graphite) and separator are from the paper
:footcite:t:`Chen2020` and references therein.

Parameters for positive electrode (LFP) are from the paper :footcite:t:`Prada2013`
and references therein. The functions used for OCP and exchange-current density are
from separate references (documented within the functions), to provide better fit to
data

Parameters for a LiPF6 electrolyte are from the paper :footcite:t:`Nyman2008`and
references therein.
Parameters for an LFP cell, from the paper :footcite:t:`Prada2013`
"""

return {
"chemistry": "lithium_ion",
# cell
"Negative current collector thickness [m]": 1e-05,
"Negative electrode thickness [m]": 3.6e-05,
"Separator thickness [m]": 1.8e-05,
"Positive electrode thickness [m]": 8.1e-05,
"Positive current collector thickness [m]": 1.9e-05,
"Electrode height [m]": 0.0649,
"Electrode width [m]": 1.78,
"Negative tab width [m]": 0.04,
"Negative tab centre y-coordinate [m]": 0.06,
"Negative tab centre z-coordinate [m]": 0.137,
"Positive tab width [m]": 0.04,
"Positive tab centre y-coordinate [m]": 0.147,
"Positive tab centre z-coordinate [m]": 0.137,
"Negative current collector conductivity [S.m-1]": 58411000.0,
"Positive current collector conductivity [S.m-1]": 36914000.0,
"Negative current collector density [kg.m-3]": 8960.0,
"Positive current collector density [kg.m-3]": 2700.0,
"Negative current collector specific heat capacity [J.kg-1.K-1]": 385.0,
"Positive current collector specific heat capacity [J.kg-1.K-1]": 897.0,
"Negative current collector thermal conductivity [W.m-1.K-1]": 401.0,
"Positive current collector thermal conductivity [W.m-1.K-1]": 237.0,
"Nominal cell capacity [A.h]": 1.1,
"Current function [A]": 1.1,
"Negative electrode thickness [m]": 3.4e-05,
"Separator thickness [m]": 2.5e-05,
"Positive electrode thickness [m]": 8e-05,
"Electrode height [m]": 0.6, # to give an area of 0.18 m2
"Electrode width [m]": 0.3, # to give an area of 0.18 m2
"Nominal cell capacity [A.h]": 2.3,
"Current function [A]": 2.3,
"Contact resistance [Ohm]": 0,
# negative electrode
"Negative electrode conductivity [S.m-1]": 215.0,
"Maximum concentration in negative electrode [mol.m-3]": 33133.0,
"Negative electrode diffusivity [m2.s-1]": 3.3e-14,
"Maximum concentration in negative electrode [mol.m-3]": 30555,
"Negative electrode diffusivity [m2.s-1]": 3e-15,
"Negative electrode OCP [V]": graphite_LGM50_ocp_Chen2020,
"Negative electrode porosity": 0.25,
"Negative electrode active material volume fraction": 0.75,
"Negative particle radius [m]": 5.86e-06,
"Negative electrode porosity": 0.36,
"Negative electrode active material volume fraction": 0.58,
"Negative particle radius [m]": 5e-6,
"Negative electrode Bruggeman coefficient (electrolyte)": 1.5,
"Negative electrode Bruggeman coefficient (electrode)": 1.5,
"Negative electrode charge transfer coefficient": 0.5,
"Negative electrode double-layer capacity [F.m-2]": 0.2,
"Negative electrode exchange-current density [A.m-2]"
"": graphite_LGM50_electrolyte_exchange_current_density_Chen2020,
"Negative electrode density [kg.m-3]": 1657.0,
"Negative electrode specific heat capacity [J.kg-1.K-1]": 700.0,
"Negative electrode thermal conductivity [W.m-1.K-1]": 1.7,
"Negative electrode OCP entropic change [V.K-1]": 0.0,
"Negative electrode OCP entropic change [V.K-1]": 0,
# positive electrode
"Positive electrode conductivity [S.m-1]": 0.33795074,
"Maximum concentration in positive electrode [mol.m-3]": 22806.0,
"Positive electrode diffusivity [m2.s-1]": 5.9e-18,
"Positive electrode OCP [V]": LFP_ocp_ashfar2017,
"Positive electrode porosity": 0.12728395,
"Positive electrode active material volume fraction": 0.28485556,
"Positive particle radius [m]": 1e-08,
"Positive electrode OCP [V]": LFP_ocp_Afshar2017,
"Positive electrode porosity": 0.426,
"Positive electrode active material volume fraction": 0.374,
"Positive particle radius [m]": 5e-08,
"Positive electrode Bruggeman coefficient (electrode)": 1.5,
"Positive electrode Bruggeman coefficient (electrolyte)": 1.5,
"Positive electrode charge transfer coefficient": 0.5,
"Positive electrode double-layer capacity [F.m-2]": 0.2,
"Positive electrode density [kg.m-3]": 2341.17,
"Positive electrode specific heat capacity [J.kg-1.K-1]": 1100.0,
"Positive electrode thermal conductivity [W.m-1.K-1]": 2.1,
"Positive electrode OCP entropic change [V.K-1]": 0.0,
"Positive electrode exchange-current density [A.m-2]"
"": LFP_electrolyte_exchange_current_density_kashkooli2017,
"Positive electrode OCP entropic change [V.K-1]": 0,
# separator
"Separator porosity": 0.47,
"Separator porosity": 0.45,
"Separator Bruggeman coefficient (electrolyte)": 1.5,
"Separator density [kg.m-3]": 397.0,
"Separator specific heat capacity [J.kg-1.K-1]": 700.0,
"Separator thermal conductivity [W.m-1.K-1]": 0.16,
# electrolyte
"Initial concentration in electrolyte [mol.m-3]": 1000.0,
"Cation transference number": 0.2594,
"Initial concentration in electrolyte [mol.m-3]": 1200.0,
"Cation transference number": 0.36,
"Thermodynamic factor": 1.0,
"Electrolyte diffusivity [m2.s-1]": electrolyte_diffusivity_Nyman2008,
"Electrolyte conductivity [S.m-1]": electrolyte_conductivity_Nyman2008,
"Electrolyte diffusivity [m2.s-1]": 2e-10,
"Electrolyte conductivity [S.m-1]": electrolyte_conductivity_Prada2013,
# experiment
"Reference temperature [K]": 298.15,
"Heat transfer coefficient [W.m-2.K-1]": 10.0,
"Ambient temperature [K]": 298.15,
"Reference temperature [K]": 298,
"Ambient temperature [K]": 298,
"Number of electrodes connected in parallel to make a cell": 1.0,
"Number of cells connected in series to make a battery": 1.0,
"Lower voltage cut-off [V]": 2.0,
"Upper voltage cut-off [V]": 4.4,
"Upper voltage cut-off [V]": 3.6,
"Open-circuit voltage at 0% SOC [V]": 2.0,
"Open-circuit voltage at 100% SOC [V]": 4.4,
"Initial concentration in negative electrode [mol.m-3]": 28831.45783,
"Initial concentration in positive electrode [mol.m-3]": 35.3766672,
"Initial temperature [K]": 298.15,
"Open-circuit voltage at 100% SOC [V]": 3.6,
# initial concentrations adjusted to give 2.3 Ah cell with 3.6 V OCV at 100% SOC
# and 2.0 V OCV at 0% SOC
"Initial concentration in negative electrode [mol.m-3]": 0.81 * 30555,
"Initial concentration in positive electrode [mol.m-3]": 0.0038 * 22806,
"Initial temperature [K]": 298,
# citations
"citations": ["Chen2020", "Lain2019", "Prada2013", "Nyman2008"],
"citations": ["Chen2020", "Prada2013"],
}