PyBaMM-GEM 0.1.0__py3-none-any.whl

pybamm_gem/parameters/input/ExampleChen2020.py

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+"""
+This code is adopted from the PyBaMM project under the BSD-3-Clause
+
+Copyright (c) 2018-2024, the PyBaMM team.
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+* Redistributions of source code must retain the above copyright notice, this
+  list of conditions and the following disclaimer.
+
+* Redistributions in binary form must reproduce the above copyright notice,
+  this list of conditions and the following disclaimer in the documentation
+  and/or other materials provided with the distribution.
+
+* Neither the name of the copyright holder nor the names of its
+  contributors may be used to endorse or promote products derived from
+  this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+"""
+
+
+from __future__ import annotations
+
+import numpy as np
+import pybamm
+
+
+def graphite_LGM50_ocp_Chen2020(sto):
+    """
+    LG M50 Graphite open-circuit potential as a function of stochiometry, fit taken
+    from [1].
+
+    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
+    ----------
+    sto: :class:`pybamm.Symbol`
+        Electrode stochiometry
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Open-circuit potential
+    """
+
+    u_eq = (
+        1.9793 * np.exp(-39.3631 * sto)
+        + 0.2482
+        - 0.0909 * np.tanh(29.8538 * (sto - 0.1234))
+        - 0.04478 * np.tanh(14.9159 * (sto - 0.2769))
+        - 0.0205 * np.tanh(30.4444 * (sto - 0.6103))
+    )
+
+    return u_eq
+
+
+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 = np.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 nmc_LGM50_ocp_Chen2020(sto):
+    """
+    LG M50 NMC open-circuit potential as a function of stochiometry, fit taken
+    from [1].
+
+    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
+    ----------
+    sto: :class:`pybamm.Symbol`
+        Electrode stochiometry
+
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Open-circuit potential
+    """
+
+    u_eq = (
+        -0.8090 * sto
+        + 4.4875
+        - 0.0428 * np.tanh(18.5138 * (sto - 0.5542))
+        - 17.7326 * np.tanh(15.7890 * (sto - 0.3117))
+        + 17.5842 * np.tanh(15.9308 * (sto - 0.3120))
+    )
+
+    return u_eq
+
+
+def nmc_LGM50_electrolyte_exchange_current_density_Chen2020(c_e, c_s_surf, c_s_max, T):
+    """
+    Exchange-current density for Butler-Volmer reactions between NMC 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 = 3.42e-6  # (A/m2)(m3/mol)**1.5 - includes ref concentrations
+    E_r = 17800
+    arrhenius = np.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
+
+
+# Call dict via a function to avoid errors when editing in place
+def get_parameter_values():
+    """
+    Parameters for an LG M50 cell, from the paper :footcite:t:`Chen2020` and references
+    therein.
+
+    SEI parameters are example parameters for SEI growth from the papers
+    :footcite:t:`Ramadass2004`, :footcite:t:`ploehn2004solvent`,
+    :footcite:t:`single2018identifying`, :footcite:t:`safari2008multimodal`, and
+    :footcite:t:`Yang2017`
+
+    .. note::
+        This parameter set does not claim to be representative of the true parameter
+        values. Instead these are parameter values that were used to fit SEI models to
+        observed experimental data in the referenced papers.
+    """
+
+    return {
+        "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 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,
+        "Bulk solvent concentration [mol.m-3]": 2636.0,
+        "Inner SEI open-circuit potential [V]": 0.1,
+        "Outer SEI open-circuit potential [V]": 0.8,
+        "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,
+        "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,
+        "SEI open-circuit potential [V]": 0.4,
+        "SEI growth activation energy [J.mol-1]": 0.0,
+        "Negative electrode reaction-driven LAM factor [m3.mol-1]": 0.0,
+        "Positive electrode reaction-driven LAM factor [m3.mol-1]": 0.0,
+        # cell
+        "Negative current collector thickness [m]": 1.2e-05,
+        "Negative electrode thickness [m]": 8.52e-05,
+        "Separator thickness [m]": 1.2e-05,
+        "Positive electrode thickness [m]": 7.56e-05,
+        "Positive current collector thickness [m]": 1.6e-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,
+        "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]": 5.0,
+        "Current function [A]": 5.0,
+        "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 particle diffusivity [m2.s-1]": 3.3e-14,
+        "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 Bruggeman coefficient (electrolyte)": 1.5,
+        "Negative electrode Bruggeman coefficient (electrode)": 0,
+        "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,
+        # positive electrode
+        "Positive electrode conductivity [S.m-1]": 0.18,
+        "Maximum concentration in positive electrode [mol.m-3]": 63104.0,
+        "Positive particle diffusivity [m2.s-1]": 4e-15,
+        "Positive electrode OCP [V]": nmc_LGM50_ocp_Chen2020,
+        "Positive electrode porosity": 0.335,
+        "Positive electrode active material volume fraction": 0.665,
+        "Positive particle radius [m]": 5.22e-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,
+        "Positive electrode exchange-current density [A.m-2]"
+        "": nmc_LGM50_electrolyte_exchange_current_density_Chen2020,
+        "Positive electrode density [kg.m-3]": 3262.0,
+        "Positive electrode specific heat capacity [J.kg-1.K-1]": 700.0,
+        "Positive electrode thermal conductivity [W.m-1.K-1]": 2.1,
+        "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,
+        "Open-circuit voltage at 0% SOC [V]": 2.5,
+        "Open-circuit voltage at 100% SOC [V]": 4.2,
+        "Initial concentration in negative electrode [mol.m-3]": 29866.0,
+        "Initial concentration in positive electrode [mol.m-3]": 17038.0,
+        "Initial temperature [K]": 298.15,
+        # citations
+        "notcite": ["Chen2020"],
+    }