Issue 573 implement LGM50

CHANGELOG.md

@@ -2,6 +2,7 @@
 
 ## Features
 
+-   Added LG M50 parameter set ([#854](https://github.com/pybamm-team/PyBaMM/pull/854))
 -   Changed rootfinding algorithm to CasADi, scipy.optimize.root still accessible as an option ([#844](https://github.com/pybamm-team/PyBaMM/pull/844))
 -   Added capacitance effects to lithium-ion models ([#842](https://github.com/pybamm-team/PyBaMM/pull/842))
 -   Added NCA parameter set ([#824](https://github.com/pybamm-team/PyBaMM/pull/824))

pybamm/input/parameters/lithium-ion/anodes/graphite_Chen2020/README.md

@@ -0,0 +1,7 @@
+# LG M50 Graphite anode parameters
+
+Parameters for a LG M50 graphite anode, from 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." Submitted for publication (2020).
+
+and references therein. For more information or how to cite please contact Ferran.Brosa-Planella (at) warwick.ac.uk.

pybamm/input/parameters/lithium-ion/anodes/graphite_Chen2020/graphite_LGM50_diffusivity_Chen2020.py

@@ -0,0 +1,32 @@
+from pybamm import exp
+
+
+def graphite_LGM50_diffusivity_Chen2020(sto, T, T_inf, E_D_s, R_g):
+    """
+      LG M50 Graphite diffusivity as a function of stochiometry, in this case the
+      diffusivity is taken to be a constant. The value is taken from [1].
+      References
+      ----------
+      .. [1] Work in progress
+      Parameters
+      ----------
+      sto: :class: `numpy.Array`
+         Electrode stochiometry
+      T: :class: `numpy.Array`
+         Dimensional temperature
+      T_inf: double
+         Reference temperature
+      E_D_s: double
+         Solid diffusion activation energy
+      R_g: double
+         The ideal gas constant
+      Returns
+      -------
+      : double
+         Solid diffusivity
+   """
+
+    D_ref = 3.3e-14
+    arrhenius = exp(E_D_s / R_g * (1 / T_inf - 1 / T))
+
+    return D_ref * arrhenius

pybamm/input/parameters/lithium-ion/anodes/graphite_Chen2020/graphite_LGM50_electrolyte_reaction_rate_Chen2020.py

@@ -0,0 +1,29 @@
+from pybamm import exp
+
+
+def graphite_LGM50_electrolyte_reaction_rate_Chen2020(T, T_inf, E_r, R_g):
+    """
+    Reaction rate for Butler-Volmer reactions between graphite and LiPF6 in EC:DMC.
+    References
+    ----------
+    .. [1] Work in progress
+    Parameters
+    ----------
+    T: :class: `numpy.Array`
+        Dimensional temperature
+    T_inf: double
+        Reference temperature
+    E_r: double
+        Reaction activation energy
+    R_g: double
+        The ideal gas constant
+    Returns
+    -------
+    :`numpy.Array`
+        Reaction rate
+    """
+
+    m_ref = 6.48E-7
+    arrhenius = exp(E_r / R_g * (1 / T_inf - 1 / T))
+
+    return m_ref * arrhenius

pybamm/input/parameters/lithium-ion/anodes/graphite_Chen2020/graphite_LGM50_entropic_change_Chen2020.py

@@ -0,0 +1,30 @@
+from pybamm import exp, cosh
+
+
+def graphite_LGM50_entropic_change_Chen2020(sto, c_n_max):
+    """
+        Graphite entropic change in open circuit potential (OCP) at a temperature of
+        298.15K as a function of the stochiometry. Data is not yet available so it is
+        set to zero.
+        References
+        ----------
+        .. [1]
+          Parameters
+          ----------
+          sto: double
+               Stochiometry of material (li-fraction)
+    """
+
+    du_dT = (
+        -1.5 * (120.0 / c_n_max) * exp(-120 * sto)
+        + (0.0351 / (0.083 * c_n_max)) * ((cosh((sto - 0.286) / 0.083)) ** (-2))
+        - (0.0045 / (0.119 * c_n_max)) * ((cosh((sto - 0.849) / 0.119)) ** (-2))
+        - (0.035 / (0.05 * c_n_max)) * ((cosh((sto - 0.9233) / 0.05)) ** (-2))
+        - (0.0147 / (0.034 * c_n_max)) * ((cosh((sto - 0.5) / 0.034)) ** (-2))
+        - (0.102 / (0.142 * c_n_max)) * ((cosh((sto - 0.194) / 0.142)) ** (-2))
+        - (0.022 / (0.0164 * c_n_max)) * ((cosh((sto - 0.9) / 0.0164)) ** (-2))
+        - (0.011 / (0.0226 * c_n_max)) * ((cosh((sto - 0.124) / 0.0226)) ** (-2))
+        + (0.0155 / (0.029 * c_n_max)) * ((cosh((sto - 0.105) / 0.029)) ** (-2))
+    )
+
+    return du_dT * 0

pybamm/input/parameters/lithium-ion/cathodes/lico2_Marquis2019/parameters.csv

@@ -5,7 +5,7 @@ Name [units],Value,Reference,Notes
 Positive electrode conductivity [S.m-1],10,Scott Moura FastDFN,lithium cobalt oxide
 Maximum concentration in positive electrode [mol.m-3],51217.9257309275,Scott Moura FastDFN,
 Positive electrode diffusivity [m2.s-1],[function]lico2_diffusivity_Dualfoil1998,,
-Positive electrode OCP [V],[function]lico2_ocp_Dualfoil1998,
+Positive electrode OCP [V],[function]lico2_ocp_Dualfoil1998,,
 ,,,
 # Microstructure,,,
 Positive electrode porosity,0.3,Scott Moura FastDFN,electrolyte volume fraction
@@ -35,4 +35,4 @@ Positive electrode OCP entropic change [V.K-1],[function]lico2_entropic_change_M
 Reference temperature [K],298.15,25C,
 Positive electrode reaction rate,[function]lico2_electrolyte_reaction_rate_Dualfoil1998,,
 Positive reaction rate activation energy [J.mol-1],39570,,
-Positive solid diffusion activation energy [J.mol-1],18550,,
+Positive solid diffusion activation energy [J.mol-1],18550,,

pybamm/input/parameters/lithium-ion/cathodes/nmc_Chen2020/README.md

@@ -0,0 +1,7 @@
+# NMC 811 cathode parameters
+
+Parameters for an LG M50 NMC cathode, from 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." Submitted for publication (2020).
+
+and references therein. For more information or how to cite please contact Ferran.Brosa-Planella (at) warwick.ac.uk.

pybamm/input/parameters/lithium-ion/cathodes/nmc_Chen2020/nmc_LGM50_diffusivity_Chen2020.py

@@ -0,0 +1,32 @@
+from pybamm import exp
+
+
+def nmc_LGM50_diffusivity_Chen2020(sto, T, T_inf, E_D_s, R_g):
+    """
+       NMC diffusivity as a function of stoichiometry, in this case the
+       diffusivity is taken to be a constant. The value is taken from [1].
+       References
+       ----------
+       .. [1] Work in progress
+       Parameters
+       ----------
+       sto: :class: `numpy.Array`
+         Electrode stochiometry
+       T: :class: `numpy.Array`
+          Dimensional temperature
+       T_inf: double
+          Reference temperature
+       E_D_s: double
+          Solid diffusion activation energy
+       R_g: double
+          The ideal gas constant
+       Returns
+       -------
+       : double
+          Solid diffusivity
+    """
+
+    D_ref = 4e-15
+    arrhenius = exp(E_D_s / R_g * (1 / T_inf - 1 / T))
+
+    return D_ref * arrhenius

pybamm/input/parameters/lithium-ion/cathodes/nmc_Chen2020/nmc_LGM50_electrolyte_reaction_rate_Chen2020.py

@@ -0,0 +1,28 @@
+from pybamm import exp
+
+
+def nmc_LGM50_electrolyte_reaction_rate_Chen2020(T, T_inf, E_r, R_g):
+    """
+    Reaction rate for Butler-Volmer reactions between NMC and LiPF6 in EC:DMC.
+    References
+    ----------
+    .. [1]
+    Parameters
+    ----------
+    T: :class: `numpy.Array`
+        Dimensional temperature
+    T_inf: double
+        Reference temperature
+    E_r: double
+        Reaction activation energy
+    R_g: double
+        The ideal gas constant
+    Returns
+    -------
+    : double
+        Reaction rate
+    """
+    m_ref = 3.59E-6
+    arrhenius = exp(E_r / R_g * (1 / T_inf - 1 / T))
+
+    return m_ref * arrhenius

pybamm/input/parameters/lithium-ion/cathodes/nmc_Chen2020/nmc_LGM50_entropic_change_Chen2020.py

@@ -0,0 +1,26 @@
+from pybamm import cosh
+
+
+def nmc_LGM50_entropic_change_Chen2020(sto, c_p_max):
+    """
+        NMC entropic change in open circuit potential (OCP) at a temperature of 298.15K
+        as a function of the stochiometry. The fit is taken from [1].
+        References
+        ----------
+        .. [1] Work in progress
+          Parameters
+          ----------
+          sto: double
+               Stochiometry of material (li-fraction)
+    """
+
+    du_dT = (
+        0.07645 * (-54.4806 / c_p_max) * ((1.0 / cosh(30.834 - 54.4806 * sto)) ** 2)
+        + 2.1581 * (-50.294 / c_p_max) * ((cosh(52.294 - 50.294 * sto)) ** (-2))
+        + 0.14169 * (19.854 / c_p_max) * ((cosh(11.0923 - 19.8543 * sto)) ** (-2))
+        - 0.2051 * (5.4888 / c_p_max) * ((cosh(1.4684 - 5.4888 * sto)) ** (-2))
+        - (0.2531 / 0.1316 / c_p_max) * ((cosh((-sto + 0.56478) / 0.1316)) ** (-2))
+        - (0.02167 / 0.006 / c_p_max) * ((cosh((sto - 0.525) / 0.006)) ** (-2))
+    )
+
+    return du_dT * 0

pybamm/input/parameters/lithium-ion/cells/LGM50_Chen2020/README.md

@@ -0,0 +1,7 @@
+# LG M50 cell parameters
+
+Parameters for an LG M50 cell, from 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." Submitted for publication (2020).
+
+and references therein. For more information or how to cite please contact Ferran.Brosa-Planella (at) warwick.ac.uk.

pybamm/input/parameters/lithium-ion/electrolytes/lipf6_Nyman2008/README.md

@@ -0,0 +1,7 @@
+# LiPF6 electrolyte parameters
+
+Parameters for a LiPF6 electrolyte, from the paper
+
+> A. Nyman, M. Behm, and G. Lindbergh, ["Electrochemical characterisation and modelling of the mass transport phenomena in LiPF6-EC-EMC electrolyte,"](https://www.sciencedirect.com/science/article/pii/S0013468608005045) Electrochim. Acta, vol. 53, no. 22, pp. 6356–6365, 2008.
+
+and references therein.

pybamm/input/parameters/lithium-ion/electrolytes/lipf6_Nyman2008/electrolyte_conductivity_Nyman2008.py

@@ -0,0 +1,39 @@
+from pybamm import exp
+
+
+def electrolyte_conductivity_Nyman2008(c_e, T, T_inf, E_k_e, R_g):
+    """
+    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: `numpy.Array`
+        Dimensional electrolyte concentration
+    T: :class: `numpy.Array`
+        Dimensional temperature
+    T_inf: double
+        Reference temperature
+    E_k_e: double
+        Electrolyte conductivity activation energy
+    R_g: double
+        The ideal gas constant
+    Returns
+    -------
+    :`numpy.Array`
+        Solid diffusivity
+    """
+
+    sigma_e = (
+        0.1297 * (c_e / 1000) ** 3
+        - 2.51 * (c_e / 1000) ** 1.5
+        + 3.329 * (c_e / 1000)
+    )
+
+    arrhenius = exp(E_k_e / R_g * (1 / T_inf - 1 / T))
+
+    return sigma_e * arrhenius

pybamm/input/parameters/lithium-ion/electrolytes/lipf6_Nyman2008/electrolyte_diffusivity_Nyman2008.py

@@ -0,0 +1,38 @@
+from pybamm import exp
+
+
+def electrolyte_diffusivity_Nyman2008(c_e, T, T_inf, E_D_e, R_g):
+    """
+    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: `numpy.Array`
+        Dimensional electrolyte concentration
+    T: :class: `numpy.Array`
+        Dimensional temperature
+    T_inf: double
+        Reference temperature
+    E_D_e: double
+        Electrolyte diffusion activation energy
+    R_g: double
+        The ideal gas constant
+    Returns
+    -------
+    :`numpy.Array`
+        Solid diffusivity
+    """
+
+    D_c_e = (
+        8.794E-11 * (c_e / 1000) ** 2
+        - 3.972E-10 * (c_e / 1000)
+        + 4.862E-10
+    )
+    arrhenius = exp(E_D_e / R_g * (1 / T_inf - 1 / T))
+
+    return D_c_e * arrhenius

pybamm/input/parameters/lithium-ion/experiments/1C_discharge_from_full_Chen2020/README.md

@@ -0,0 +1,7 @@
+# 1C discharge from full
+
+Discharge lithium-ion battery from full charge at 1C, using the initial conditions from 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." Submitted for publication (2020).
+
+and references therein. For more information or how to cite please contact Ferran.Brosa-Planella (at) warwick.ac.uk.

pybamm/input/parameters/lithium-ion/separators/separator_Chen2020/README.md

@@ -0,0 +1,7 @@
+# Separator parameters
+
+Parameters for an LG M50 separator, from 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." Submitted for publication (2020).
+
+and references therein. For more information or how to cite please contact Ferran.Brosa-Planella (at) warwick.ac.uk.

pybamm/parameters/parameter_sets.py

@@ -17,6 +17,13 @@
     multi-physics in varied length scales. Journal of The Electrochemical
     Society, 158(8), A955-A969.
 
+Chen2020
+    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." Submitted for
+    publication (2020).
+
+
 Lead-acid
 ---------
 Sulzer2019
@@ -49,6 +56,15 @@
     "experiment": "1C_discharge_from_full_Kim2011",
 }
 
+Chen2020 = {
+    "chemistry": "lithium-ion",
+    "cell": "LGM50_Chen2020",
+    "anode": "graphite_Chen2020",
+    "separator": "separator_Chen2020",
+    "cathode": "nmc_Chen2020",
+    "electrolyte": "lipf6_Nyman2008",
+    "experiment": "1C_discharge_from_full_Chen2020",
+}
 #
 # Lead-acid
 #

pybamm/parameters/standard_parameters_lithium_ion.py

@@ -213,7 +213,7 @@ def U_p_dimensional(sto, T):
 
 
 # can maybe improve ref value at some stage
-U_n_ref = U_n_dimensional(pybamm.Scalar(0.7), T_ref)
+U_n_ref = U_n_dimensional(pybamm.Scalar(0.2), T_ref)
 
 # can maybe improve ref value at some stage
 U_p_ref = U_p_dimensional(pybamm.Scalar(0.7), T_ref)