Added graphite half-cell parameter files

pybamm/input/parameters/lithium_ion/Chen2020_composite_halfcell.py

@@ -0,0 +1,377 @@
+import pybamm
+import os
+
+
+def graphite_LGM50_electrolyte_exchange_current_density_Chen2020(
+    c_e, c_s_surf, c_s_max, T
+):
+    """
+    Exchange-current density for Butler-Volmer reactions between graphite and LiPF6 in
+    EC:DMC.
+
+    References
+    ----------
+    .. [1] Chang-Hui Chen, Ferran Brosa Planella, Kieran O’Regan, Dominika Gastol, W.
+    Dhammika Widanage, and Emma Kendrick. "Development of Experimental Techniques for
+    Parameterization of Multi-scale Lithium-ion Battery Models." Journal of the
+    Electrochemical Society 167 (2020): 080534.
+
+    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 = 6.48e-7  # (A/m2)(m3/mol)**1.5 - includes ref concentrations
+    E_r = 35000
+    arrhenius = pybamm.exp(E_r / pybamm.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
+    )
+
+
+def silicon_ocp_lithiation_Mark2016(sto):
+    """
+    silicon Open-circuit Potential (OCP) as a a function of the
+    stochiometry. The fit is taken from the Enertech cell [1], which is only accurate
+    for 0 < sto < 1.
+
+    References
+    ----------
+    .. [1] Verbrugge M, Baker D, Xiao X. Formulation for the treatment of multiple
+    electrochemical reactions and associated speciation for the Lithium-Silicon
+    electrode[J]. Journal of The Electrochemical Society, 2015, 163(2): A262.
+
+    Parameters
+    ----------
+    sto: double
+       Stochiometry of material (li-fraction)
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        OCP [V]
+    """
+    p1 = -96.63
+    p2 = 372.6
+    p3 = -587.6
+    p4 = 489.9
+    p5 = -232.8
+    p6 = 62.99
+    p7 = -9.286
+    p8 = 0.8633
+
+    U_lithiation = (
+        p1 * sto**7
+        + p2 * sto**6
+        + p3 * sto**5
+        + p4 * sto**4
+        + p5 * sto**3
+        + p6 * sto**2
+        + p7 * sto
+        + p8
+    )
+    return U_lithiation
+
+
+def silicon_ocp_delithiation_Mark2016(sto):
+    """
+    silicon Open-circuit Potential (OCP) as a a function of the
+    stochiometry. The fit is taken from the Enertech cell [1], which is only accurate
+    for 0 < sto < 1.
+
+    References
+    ----------
+    .. [1] Verbrugge M, Baker D, Xiao X. Formulation for the treatment of multiple
+    electrochemical reactions and associated speciation for the Lithium-Silicon
+    electrode[J]. Journal of The Electrochemical Society, 2015, 163(2): A262.
+
+    Parameters
+    ----------
+    sto: double
+       Stochiometry of material (li-fraction)
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        OCP [V]
+    """
+    p1 = -51.02
+    p2 = 161.3
+    p3 = -205.7
+    p4 = 140.2
+    p5 = -58.76
+    p6 = 16.87
+    p7 = -3.792
+    p8 = 0.9937
+
+    U_delithiation = (
+        p1 * sto**7
+        + p2 * sto**6
+        + p3 * sto**5
+        + p4 * sto**4
+        + p5 * sto**3
+        + p6 * sto**2
+        + p7 * sto
+        + p8
+    )
+    return U_delithiation
+
+
+def silicon_LGM50_electrolyte_exchange_current_density_Chen2020(
+    c_e, c_s_surf, c_s_max, T
+):
+    """
+    Exchange-current density for Butler-Volmer reactions between silicon and LiPF6 in
+    EC:DMC.
+
+    References
+    ----------
+    .. [1] Chang-Hui Chen, Ferran Brosa Planella, Kieran O’Regan, Dominika Gastol, W.
+    Dhammika Widanage, and Emma Kendrick. "Development of Experimental Techniques for
+    Parameterization of Multi-scale Lithium-ion Battery Models." Journal of the
+    Electrochemical Society 167 (2020): 080534.
+
+    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 = (
+        6.48e-7 * 28700 / 278000
+    )  # (A/m2)(m3/mol)**1.5 - includes ref concentrations
+    E_r = 35000
+    arrhenius = pybamm.exp(E_r / pybamm.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
+    )
+
+
+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):
+    """
+    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.
+
+    Parameters
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Solid diffusivity
+    """
+
+    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
+
+    return sigma_e
+
+
+# Load data in the appropriate format
+path, _ = os.path.split(os.path.abspath(__file__))
+graphite_ocp_Enertech_Ai2020_data = pybamm.parameters.process_1D_data(
+    "graphite_ocp_Enertech_Ai2020.csv", path=path
+)
+
+
+def graphite_ocp_Enertech_Ai2020(sto):
+    name, (x, y) = graphite_ocp_Enertech_Ai2020_data
+    return pybamm.Interpolant(x, y, sto, name=name, interpolator="cubic")
+
+
+# Call dict via a function to avoid errors when editing in place
+def get_parameter_values():
+    """
+    Parameters for a composite graphite/silicon electrode, from the paper
+
+        Weilong Ai, Niall Kirkaldy, Yang Jiang, Gregory Offer, Huizhi Wang, and Billy
+        Wu. A composite electrode model for lithium-ion batteries with silicon/graphite
+        negative electrodes. Journal of Power Sources, 527:231142, 2022. URL:
+        https://www.sciencedirect.com/science/article/pii/S0378775322001604,
+        doi:https://doi.org/10.1016/j.jpowsour.2022.231142.
+
+    based on the paper
+
+        Chang-Hui Chen, Ferran Brosa Planella, Kieran O'Regan, Dominika Gastol, W.
+        Dhammika Widanage, and Emma Kendrick. Development of Experimental Techniques for
+        Parameterization of Multi-scale Lithium-ion Battery Models. Journal of The
+        Electrochemical Society, 167(8):080534, 2020. doi:10.1149/1945-7111/ab9050.
+
+    and references therein.
+
+    SEI parameters are example parameters for composite SEI on silicon/graphite. Both
+    phases use the same values, from the paper.
+
+        Xiao Guang Yang, Yongjun Leng, Guangsheng Zhang, Shanhai Ge, and Chao Yang Wang.
+        Modeling of lithium plating induced aging of lithium-ion batteries: transition
+        from linear to nonlinear aging. Journal of Power Sources, 360:28–40, 2017.
+        doi:10.1016/j.jpowsour.2017.05.110.
+
+    """
+
+    return {
+        "chemistry": "lithium_ion",
+        # sei
+        "Primary: Ratio of lithium moles to SEI moles": 2.0,
+        "Primary: Inner SEI partial molar volume [m3.mol-1]": 9.585e-05,
+        "Primary: Outer SEI partial molar volume [m3.mol-1]": 9.585e-05,
+        "Primary: SEI resistivity [Ohm.m]": 200000.0,
+        "Primary: Initial inner SEI thickness [m]": 2.5e-09,
+        "Primary: Initial outer SEI thickness [m]": 2.5e-09,
+        "Primary: EC initial concentration in electrolyte [mol.m-3]": 4541.0,
+        "Primary: EC diffusivity [m2.s-1]": 2e-18,
+        "Primary: SEI kinetic rate constant [m.s-1]": 1e-12,
+        "Primary: SEI open-circuit potential [V]": 0.4,
+        "Primary: SEI growth activation energy [J.mol-1]": 0.0,
+        "Secondary: Ratio of lithium moles to SEI moles": 2.0,
+        "Secondary: Inner SEI partial molar volume [m3.mol-1]": 9.585e-05,
+        "Secondary: Outer SEI partial molar volume [m3.mol-1]": 9.585e-05,
+        "Secondary: SEI resistivity [Ohm.m]": 200000.0,
+        "Secondary: Initial inner SEI thickness [m]": 2.5e-09,
+        "Secondary: Initial outer SEI thickness [m]": 2.5e-09,
+        "Secondary: EC initial concentration in electrolyte [mol.m-3]": 4541.0,
+        "Secondary: EC diffusivity [m2.s-1]": 2e-18,
+        "Secondary: SEI kinetic rate constant [m.s-1]": 1e-12,
+        "Secondary: SEI open-circuit potential [V]": 0.4,
+        "Secondary: SEI growth activation energy [J.mol-1]": 0.0,
+        # cell
+        "Positive current collector thickness [m]": 1.2e-05,
+        "Positive electrode thickness [m]": 8.52e-05,
+        "Separator thickness [m]": 1.2e-05,
+        "Electrode height [m]": 0.065,
+        "Electrode width [m]": 1.58,
+        "Cell cooling surface area [m2]": 0.00531,
+        "Cell volume [m3]": 2.42e-05,
+        "Cell thermal expansion coefficient [m.K-1]": 1.1e-06,
+        "Positive current collector conductivity [S.m-1]": 58411000.0,
+        "Positive current collector density [kg.m-3]": 8960.0,
+        "Positive current collector specific heat capacity [J.kg-1.K-1]": 385.0,
+        "Positive current collector thermal conductivity [W.m-1.K-1]": 401.0,
+        "Nominal cell capacity [A.h]": 5.0,
+        "Current function [A]": 5.0,
+        "Contact resistance [Ohm]": 0,
+        # positive electrode
+        "Positive electrode conductivity [S.m-1]": 215.0,
+        "Primary: Maximum concentration in positive electrode [mol.m-3]": 28700.0,
+        "Primary: Initial concentration in positive electrode [mol.m-3]": 27700.0,
+        "Primary: Positive electrode diffusivity [m2.s-1]": 5.5e-14,
+        "Primary: Positive electrode OCP [V]": graphite_ocp_Enertech_Ai2020,
+        "Negative electrode porosity": 0.25,
+        "Primary: Positive electrode active material volume fraction": 0.735,
+        "Primary: Positive particle radius [m]": 5.86e-06,
+        "Positive electrode Bruggeman coefficient (electrolyte)": 1.5,
+        "Positive electrode Bruggeman coefficient (electrode)": 0,
+        "Positive electrode charge transfer coefficient": 0.5,
+        "Positive electrode double-layer capacity [F.m-2]": 0.2,
+        "Primary: Positive electrode exchange-current density [A.m-2]"
+        "": graphite_LGM50_electrolyte_exchange_current_density_Chen2020,
+        "Primary: Positive electrode density [kg.m-3]": 1657.0,
+        "Positive electrode specific heat capacity [J.kg-1.K-1]": 700.0,
+        "Positive electrode thermal conductivity [W.m-1.K-1]": 1.7,
+        "Primary: Positive electrode OCP entropic change [V.K-1]": 0.0,
+        "Secondary: Maximum concentration in positive electrode [mol.m-3]": 278000.0,
+        "Secondary: Initial concentration in positive electrode [mol.m-3]": 276610.0,
+        "Secondary: Positive electrode diffusivity [m2.s-1]": 1.67e-14,
+        "Secondary: Positive electrode lithiation OCP [V]"
+        "": silicon_ocp_lithiation_Mark2016,
+        "Secondary: Positive electrode delithiation OCP [V]"
+        "": silicon_ocp_delithiation_Mark2016,
+        "Secondary: Positive electrode active material volume fraction": 0.015,
+        "Secondary: Positive particle radius [m]": 1.52e-06,
+        "Secondary: Positive electrode exchange-current density [A.m-2]"
+        "": silicon_LGM50_electrolyte_exchange_current_density_Chen2020,
+        "Secondary: Positive electrode density [kg.m-3]": 2650.0,
+        "Secondary: Positive electrode OCP entropic change [V.K-1]": 0.0,
+        # separator
+        "Separator porosity": 0.47,
+        "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,
+        "Thermodynamic factor": 1.0,
+        "Electrolyte diffusivity [m2.s-1]": electrolyte_diffusivity_Nyman2008,
+        "Electrolyte conductivity [S.m-1]": electrolyte_conductivity_Nyman2008,
+        # experiment
+        "Reference temperature [K]": 298.15,
+        "Total heat transfer coefficient [W.m-2.K-1]": 10.0,
+        "Ambient temperature [K]": 298.15,
+        "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]": 2.5,
+        "Upper voltage cut-off [V]": 4.2,
+        "Initial concentration in positive electrode [mol.m-3]": 29866.0,
+        "Initial temperature [K]": 298.15,
+        # citations
+        "citations": ["Chen2020", "Ai2022"],
+    }