Update parameter_sets.py docstring

pybamm/input/parameters/lithium_ion/cells/UMBL_Siegel2022/parameters.csv

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+Name [units],Value,Reference,Notes
+# Empty rows and rows starting with ‘#’ will be ignored,,,
+,,,
+# Macroscale geometry,,,
+Negative current collector thickness [m],1E-05,Siegel fukuda cu,
+Negative electrode thickness [m],55.6E-06,Siegel2022,
+Separator thickness [m],12E-06,MPM Etek 12EPH,
+Positive electrode thickness [m],55.65E-06,Siegel2022,
+Positive current collector thickness [m],1.5E-05,Scott Moura FastDFN,no info from Peyman MPM
+Electrode height [m],106e-3,UMBL Pouch,Not needed for 1D
+Electrode width [m],1.6320,UMBL Pouch,Not needed for 1D 24*68e-3 12 layer pouch
+Cell cooling surface area [m2],0.41,,pouch
+Cell volume [m3],3.92E-5,,pouch
+,,,
+# Current collector properties ,,,
+Negative current collector conductivity [S.m-1],59600000,LIONSIMBA,carbon
+Positive current collector conductivity [S.m-1],35500000,LIONSIMBA,aluminium
+,,,
+# Density,,,
+Negative current collector density [kg.m-3],8954,,
+Positive current collector density [kg.m-3],2707,,
+,,,
+# Specific heat capacity,,,
+Negative current collector specific heat capacity [J.kg-1.K-1],385,,
+Positive current collector specific heat capacity [J.kg-1.K-1],897,,
+,,,
+# Thermal conductivity,,,
+Negative current collector thermal conductivity [W.m-1.K-1],401,,
+Positive current collector thermal conductivity [W.m-1.K-1],237,,
+,,,
+# Electrical,,,
+Nominal cell capacity [A.h],3.5,Peyman MPM,
+Typical current [A],3.5,,1C current
+Current function [A],3,default current function,

pybamm/input/parameters/lithium_ion/negative_electrodes/graphite_UMBL_Siegel2022/graphite_diffusivity_PeymanMPM.py

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+from pybamm import exp, constants
+
+
+def graphite_diffusivity_PeymanMPM(sto, T):
+    """
+    Graphite diffusivity as a function of stochiometry, in this case the
+    diffusivity is taken to be a constant. The value is taken from Peyman MPM.
+
+    References
+    ----------
+    .. [1] http://www.cchem.berkeley.edu/jsngrp/fortran.html
+
+    Parameters
+    ----------
+    sto: :class:`pybamm.Symbol`
+        Electrode stochiometry
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Solid diffusivity
+    """
+
+    D_ref = 5.0 * 10 ** (-15)
+    E_D_s = 42770
+    arrhenius = exp(E_D_s / constants.R * (1 / 298.15 - 1 / T))
+
+    return D_ref * arrhenius

pybamm/input/parameters/lithium_ion/negative_electrodes/graphite_UMBL_Siegel2022/graphite_electrolyte_exchange_current_density_PeymanMPM.py

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+from pybamm import exp, constants
+
+
+def graphite_electrolyte_exchange_current_density_PeymanMPM(c_e, c_s_surf, c_s_max, T):
+    """
+    Exchange-current density for Butler-Volmer reactions between graphite and LiPF6 in
+    EC:DMC.
+    Check the unit of Reaction rate constant k0 is from Peyman MPM.
+
+    References
+    ----------
+    .. [2] http://www.cchem.berkeley.edu/jsngrp/fortran.html
+
+    Parameters
+    ----------
+    c_e : :class:`pybamm.Symbol`
+        Electrolyte concentration [mol.m-3]
+    c_s_surf : :class:`pybamm.Symbol`
+        Particle concentration [mol.m-3]
+    c_s_max : :class:`pybamm.Symbol`
+        Maximum particle concentration [mol.m-3]
+    T : :class:`pybamm.Symbol`
+        Temperature [K]
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Exchange-current density [A.m-2]
+    """
+    m_ref = 1.061 * 10 ** (-6)  # unit has been converted
+    # units are (A/m2)(mol/m3)**1.5 - includes ref concentrations
+    E_r = 37480
+    arrhenius = exp(E_r / constants.R * (1 / 298.15 - 1 / T))
+
+    return (
+        m_ref * arrhenius * c_e**0.5 * c_s_surf**0.5 * (c_s_max - c_s_surf) ** 0.5
+    )

pybamm/input/parameters/lithium_ion/negative_electrodes/graphite_UMBL_Siegel2022/graphite_entropic_change_PeymanMPM.py

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+def graphite_entropic_change_PeymanMPM(sto, c_s_max):
+    """
+    Graphite entropic change in open circuit potential (OCP) at a temperature of
+    298.15K as a function of the stochiometry taken from [1]
+
+    References
+    ----------
+    .. [1] K.E. Thomas, J. Newman, "Heats of mixing and entropy in porous insertion
+           electrode", J. of Power Sources 119 (2003) 844-849
+
+    Parameters
+    ----------
+    sto : :class:`pybamm.Symbol`
+        Stochiometry of material (li-fraction)
+
+    """
+
+    du_dT = 10 ** (-3) * (
+        0.28
+        - 1.56 * sto
+        - 8.92 * sto ** (2)
+        + 57.21 * sto ** (3)
+        - 110.7 * sto ** (4)
+        + 90.71 * sto ** (5)
+        - 27.14 * sto ** (6)
+    )
+
+    return du_dT

pybamm/input/parameters/lithium_ion/negative_electrodes/graphite_UMBL_Siegel2022/graphite_ocp_PeymanMPM.py

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+import pybamm
+
+
+def graphite_ocp_PeymanMPM(sto):
+    """
+    Graphite Open Circuit Potential (OCP) as a function of the
+    stochiometry. The fit is taken from Peyman MPM [1].
+
+    References
+    ----------
+    .. [1] Peyman Mohtat et al, MPM (to be submitted)
+    """
+
+    u_eq = (
+        0.063
+        + 0.8 * pybamm.exp(-75 * (sto + 0.001))
+        - 0.0120 * pybamm.tanh((sto - 0.127) / 0.016)
+        - 0.0118 * pybamm.tanh((sto - 0.155) / 0.016)
+        - 0.0035 * pybamm.tanh((sto - 0.220) / 0.020)
+        - 0.0095 * pybamm.tanh((sto - 0.190) / 0.013)
+        - 0.0145 * pybamm.tanh((sto - 0.490) / 0.020)
+        - 0.0800 * pybamm.tanh((sto - 1.030) / 0.055)
+    )
+
+    return u_eq
+
+
+# if __name__ == "__main__":  # pragma: no cover
+#     x = pybamm.linspace(1e-10, 1 - 1e-10, 1000)
+#     # pybamm.plot(x, graphite_ocp_PeymanMPM(x))
+#     pybamm.plot(x, -1e-8 * pybamm.log(x / (1 - x)))

pybamm/input/parameters/lithium_ion/negative_electrodes/graphite_UMBL_Siegel2022/parameters.csv

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+Name [units],Value,Reference,Notes
+# Empty rows and rows starting with ‘#’ will be ignored,,,
+,,,
+# Electrode properties,,,
+Negative electrode conductivity [S.m-1],100,Scott Moura FastDFN,no info from Peyman MPM
+Maximum concentration in negative electrode [mol.m-3],28746,Peyman MPM,
+Negative electrode diffusion coefficient [m2.s-1],5.0E-15,Peyman MPM,
+Negative electrode diffusivity [m2.s-1],[function]graphite_diffusivity_PeymanMPM,,
+Negative electrode OCP [V],[function]graphite_ocp_PeymanMPM,Peyman MPM,
+,,,
+# Microstructure,,,
+Negative electrode porosity,0.2,Siegel2022,
+Negative electrode active material volume fraction,0.7545,Siegel2022,rest is binder
+Negative particle radius [m],27E-06,Siegel2022,
+Negative electrode Bruggeman coefficient (electrode),1.5,Peyman MPM,
+Negative electrode Bruggeman coefficient (electrolyte),1.5,Peyman MPM,
+Negative electrode transport efficiency, 0.16,
+,,,
+# Interfacial reactions,,,
+Negative electrode cation signed stoichiometry,-1,,no info from Peyman MPM
+Negative electrode electrons in reaction,1,,no info from Peyman MPM
+Negative electrode reference exchange-current density [A.m-2(m3.mol)1.5],1.061E-6,Peyman MPM,convert unit
+Negative electrode charge transfer coefficient,0.5,Peyman MPM,
+Negative electrode double-layer capacity [F.m-2],0.2,,no info from Peyman MPM
+Negative electrode exchange-current density [A.m-2],[function]graphite_electrolyte_exchange_current_density_PeymanMPM,,
+,,,
+# Density,,,
+Negative electrode density [kg.m-3],3100,Peyman MPM, cell lumped value
+,,,
+# Thermal parameters,,,
+Negative electrode specific heat capacity [J.kg-1.K-1],1100,Peyman MPM,cell lumped value
+Negative electrode thermal conductivity [W.m-1.K-1],1.7,,no info from Peyman MPM
+Negative electrode OCP entropic change [V.K-1],[function]graphite_entropic_change_PeymanMPM,,

pybamm/input/parameters/lithium_ion/positive_electrodes/NMC_UMBL_Siegel2022/NMC_diffusivity_PeymanMPM.py

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+from pybamm import exp, constants
+
+
+def NMC_diffusivity_PeymanMPM(sto, T):
+    """
+    NMC diffusivity as a function of stochiometry, in this case the
+    diffusivity is taken to be a constant. The value is taken from Peyman MPM.
+
+    References
+    ----------
+    .. [1] http://www.cchem.berkeley.edu/jsngrp/fortran.html
+
+    Parameters
+    ----------
+    sto: :class:`pybamm.Symbol`
+        Electrode stochiometry
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Solid diffusivity
+    """
+
+    D_ref = 8 * 10 ** (-15)
+    E_D_s = 18550
+    arrhenius = exp(E_D_s / constants.R * (1 / 298.15 - 1 / T))
+
+    return D_ref * arrhenius

pybamm/input/parameters/lithium_ion/positive_electrodes/NMC_UMBL_Siegel2022/NMC_electrolyte_exchange_current_density_PeymanMPM.py

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+from pybamm import exp, constants
+
+
+def NMC_electrolyte_exchange_current_density_PeymanMPM(c_e, c_s_surf, c_s_max, T):
+    """
+    Exchange-current density for Butler-Volmer reactions between NMC and LiPF6 in
+    EC:DMC.
+
+    References
+    ----------
+    .. Peyman MPM manuscript (to be submitted)
+
+    Parameters
+    ----------
+    c_e : :class:`pybamm.Symbol`
+        Electrolyte concentration [mol.m-3]
+    c_s_surf : :class:`pybamm.Symbol`
+        Particle concentration [mol.m-3]
+    c_s_max : :class:`pybamm.Symbol`
+        Maximum particle concentration [mol.m-3]
+    T : :class:`pybamm.Symbol`
+        Temperature [K]
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Exchange-current density [A.m-2]
+    """
+    m_ref = 4.824 * 10 ** (-6)  # (A/m2)(mol/m3)**1.5 - includes ref concentrations
+    E_r = 39570
+    arrhenius = exp(E_r / constants.R * (1 / 298.15 - 1 / T))
+
+    return (
+        m_ref * arrhenius * c_e**0.5 * c_s_surf**0.5 * (c_s_max - c_s_surf) ** 0.5
+    )

pybamm/input/parameters/lithium_ion/positive_electrodes/NMC_UMBL_Siegel2022/NMC_entropic_change_PeymanMPM.py

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+import pybamm
+
+
+def NMC_entropic_change_PeymanMPM(sto, c_s_max):
+    """
+    Nickel Manganese Cobalt (NMC) entropic change in open circuit potential (OCP) at
+    a temperature of 298.15K as a function of the OCP. The fit is taken from [1].
+
+    References
+    ----------
+    .. [1] W. Le, I. Belharouak, D. Vissers, K. Amine, "In situ thermal study of
+    li1+ x [ni1/ 3co1/ 3mn1/ 3] 1- x o2 using isothermal micro-clorimetric
+    techniques",
+    J. of the Electrochemical Society 153 (11) (2006) A2147–A2151.
+
+    Parameters
+    ----------
+    sto : :class:`pybamm.Symbol`
+        Stochiometry of material (li-fraction)
+
+    """
+
+    # Since the equation uses the OCP at each stoichiometry as input,
+    # we need OCP function here
+
+    u_eq = (
+        4.3452
+        - 1.6518 * sto
+        + 1.6225 * sto ** 2
+        - 2.0843 * sto ** 3
+        + 3.5146 * sto ** 4
+        - 0.5623 * 10 ** (-4) * pybamm.exp(109.451 * sto - 100.006)
+    )
+
+    du_dT = (
+        -800 + 779 * u_eq - 284 * u_eq ** 2 + 46 * u_eq ** 3 - 2.8 * u_eq ** 4
+    ) * 10 ** (-3)
+
+    return du_dT

pybamm/input/parameters/lithium_ion/positive_electrodes/NMC_UMBL_Siegel2022/NMC_ocp_PeymanMPM.py

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+import pybamm
+
+
+def NMC_ocp_PeymanMPM(sto):
+    """
+    Nickel Managanese Cobalt Oxide (NMC) Open Circuit Potential (OCP) as a
+    function of the stochiometry. The fit is taken from Peyman MPM.
+
+    References
+    ----------
+    Peyman MPM manuscript (to be submitted)
+
+    Parameters
+    ----------
+    sto : :class:`pybamm.Symbol`
+       Stochiometry of material (li-fraction)
+
+    """
+
+    u_eq = (
+        4.3452
+        - 1.6518 * sto
+        + 1.6225 * (sto ** 2)
+        - 2.0843 * (sto ** 3)
+        + 3.5146 * (sto ** 4)
+        - 2.2166 * (sto ** 5)
+        - 0.5623e-4 * pybamm.exp(109.451 * sto - 100.006)
+    )
+
+    return u_eq
+
+
+# if __name__ == "__main__":  # pragma: no cover
+#     x = pybamm.linspace(0, 1)
+#     pybamm.plot(x, NMC_ocp_PeymanMPM(x))

pybamm/input/parameters/lithium_ion/positive_electrodes/NMC_UMBL_Siegel2022/parameters.csv

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+Name [units],Value,Reference,Notes
+# Empty rows and rows starting with ‘#’ will be ignored,,,
+,,,
+# Electrode properties,,,
+Positive electrode conductivity [S.m-1],100,Scott Moura FastDFN,no info from Peyman MPM
+Maximum concentration in positive electrode [mol.m-3],35380,Peyman MPM, nickel manganese cobalt oxide
+Positive electrode diffusivity [m2.s-1],[function]NMC_diffusivity_PeymanMPM,,
+Positive electrode OCP [V],[function]NMC_ocp_PeymanMPM,,
+,,,
+# Microstructure,,,
+Positive electrode porosity,0.3,Siegel2022,
+Positive electrode active material volume fraction,0.6818,Siegel2022,rest is binder
+Positive particle radius [m],10E-06,Siegel2022,guess
+Positive electrode Bruggeman coefficient (electrode),1.5,Peyman MPM,
+Positive electrode Bruggeman coefficient (electrolyte),1.5,Peyman MPM,
+Positive electrode transport efficiency,0.16,
+,,,
+# Interfacial reactions,,,
+Positive electrode cation signed stoichiometry,-1,,no info from Peyman MPM
+Positive electrode electrons in reaction,1,,no info from Peyman MPM
+Positive electrode reference exchange-current density [A.m-2(m3.mol)1.5],4.824E-06,Peyman MPM,converted unit
+Positive electrode charge transfer coefficient,0.5,Peyman MPM,
+Positive electrode double-layer capacity [F.m-2],0.2,,no info from Peyman MPM
+Positive electrode exchange-current density [A.m-2],[function]NMC_electrolyte_exchange_current_density_PeymanMPM,,
+,,,
+# Density,,,
+Positive electrode density [kg.m-3],3100,Peyman MPM, cell lumped value
+,,,
+# Thermal parameters,,,
+Positive electrode specific heat capacity [J.kg-1.K-1],1100,Peyman MPM, cell lumped value
+Positive electrode thermal conductivity [W.m-1.K-1],2.1,,no info from Peyman MPM
+Positive electrode OCP entropic change [V.K-1],[function]NMC_entropic_change_PeymanMPM,

pybamm/input/parameters/lithium_ion/separators/separator_Siegel2022/parameters.csv

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+Name [units],Value,Reference,Notes
+# Empty rows and rows starting with ‘#’ will be ignored,,,
+,,,
+Separator porosity,0.48,Siegel2022,
+Separator Bruggeman coefficient (electrolyte),1.5,Peyman MPM,
+Separator density [kg.m-3],516.67,,6.2g/m2
+Separator specific heat capacity [J.kg-1.K-1],700,,no info from Peyman MPM
+Separator thermal conductivity [W.m-1.K-1],0.16,,no info from Peyman MPM
+Separator transport efficiency , 0.25,