pybamm-team#1048 added EC-EMC electrolyte

brosaplanella · Jun 22, 2020 · dc049dc · dc049dc
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diff --git a/.../parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/README.md b/.../parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/README.md
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+# LiPF6 in EC:EMC (3:7 w:w) electrolyte parameters
+
+Parameters for a LiPF6 in EC:EMC (3:7 w:w) electrolyte, from the paper
+
+> Johannes Landesfeind and Hubert A. Gasteiger, ["Temperature and Concentration Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes."](https://iopscience.iop.org/article/10.1149/2.0571912jes) Journal of the Electrochemical Society 166 (2019): A3079.
diff --git a/...ectrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_TDF_EC_EMC_3_7_Landesfeind2019.py b/...ectrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_TDF_EC_EMC_3_7_Landesfeind2019.py
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+from electrolyte_base_Landesfeind2019 import electrolyte_TDF_base_Landesfeind2019
+import numpy as np
+
+
+def electrolyte_TDF_EC_EMC_3_7_Landesfeind2019(c_e, T=298.15):
+    """
+    Diffusivity of LiPF6 in EC:EMC (3:7 w:w) as a function of ion concentration and
+    temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte diffusivity
+    """
+    coeffs = np.array(
+        [2.57e1, -4.51e1, -1.77e-1, 1.94, 2.95e-1, 3.08e-4, 2.59e-1, -9.46e-3, -4.54e-4]
+    )
+
+    return electrolyte_TDF_base_Landesfeind2019(c_e, T, coeffs)
diff --git a/...ium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_base_Landesfeind2019.py b/...ium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_base_Landesfeind2019.py
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+from pybamm import exp, sqrt
+
+
+def electrolyte_conductivity_base_Landesfeind2019(c_e, T, coeffs):
+    """
+    Conductivity of LiPF6 in solvent_X as a function of ion concentration and
+    temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    coeffs: :class:`pybamm.Symbol`
+        Fitting parameter coefficients
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte conductivity
+    """
+    c = c_e / 1000  # mol.m-3 -> mol.l
+    p1, p2, p3, p4, p5, p6 = coeffs
+    A = p1 * (1 + (T - p2))
+    B = 1 + p3 * sqrt(c) + p4 * (1 + p5 * exp(1000 / T)) * c
+    C = 1 + c ** 4 * (p6 * exp(1000 / T))
+    sigma_e = A * c * B / C  # mS.cm-1
+
+    return sigma_e / 10
+
+
+def electrolyte_diffusivity_base_Landesfeind2019(c_e, T, coeffs):
+    """
+    Diffusivity of LiPF6 in solvent_X as a function of ion concentration and
+    temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    coeffs: :class:`pybamm.Symbol`
+        Fitting parameter coefficients
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte diffusivity
+    """
+    c = c_e / 1000  # mol.m-3 -> mol.l
+    p1, p2, p3, p4 = coeffs
+    A = p1 * exp(p2 * c)
+    B = exp(p3 / T)
+    C = exp(p4 * c / T)
+    D_e = A * B * C * 1e-10  # m2/s
+
+    return D_e
+
+
+def electrolyte_TDF_base_Landesfeind2019(c_e, T, coeffs):
+    """
+    Thermodynamic factor (TDF) of LiPF6 in solvent_X as a function of ion concentration
+    and temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    coeffs: :class:`pybamm.Symbol`
+        Fitting parameter coefficients
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte thermodynamic factor
+    """
+    c = c_e / 1000  # mol.m-3 -> mol.l
+    p1, p2, p3, p4, p5, p6, p7, p8, p9 = coeffs
+    tdf = (
+        p1
+        + p2 * c
+        + p3 * T
+        + p4 * c ** 2
+        + p5 * c * T
+        + p6 * T ** 2
+        + p7 * c ** 3
+        + p8 * c ** 2 * T
+        + p9 * c * T ** 2
+    )
+
+    return tdf
+
+
+def electrolyte_transference_number_base_Landesfeind2019(c_e, T, coeffs):
+    """
+    Transference number of LiPF6 in solvent_X as a function of ion concentration and
+    temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    coeffs: :class:`pybamm.Symbol`
+        Fitting parameter coefficients
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte transference number
+    """
+    c = c_e / 1000  # mol.m-3 -> mol.l
+    p1, p2, p3, p4, p5, p6, p7, p8, p9 = coeffs
+    tplus = (
+        p1
+        + p2 * c
+        + p3 * T
+        + p4 * c ** 2
+        + p5 * c * T
+        + p6 * T ** 2
+        + p7 * c ** 3
+        + p8 * c ** 2 * T
+        + p9 * c * T ** 2
+    )
+
+    return tplus
diff --git a/...s/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019.py b/...s/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019.py
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+from electrolyte_base_Landesfeind2019 import (
+    electrolyte_conductivity_base_Landesfeind2019,
+)
+import numpy as np
+
+
+def electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019(c_e, T):
+    """
+    Conductivity of LiPF6 in EC:EMC (3:7 w:w) as a function of ion concentration and
+    temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte conductivity
+    """
+    coeffs = np.array([5.21e-1, 2.28e2, -1.06, 3.53e-1, -3.59e-3, 1.48e-3])
+
+    return electrolyte_conductivity_base_Landesfeind2019(c_e, T, coeffs)
diff --git a/...es/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_diffusivity_EC_EMC_3_7_Landesfeind2019.py b/...es/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_diffusivity_EC_EMC_3_7_Landesfeind2019.py
@@ -0,0 +1,28 @@
+from electrolyte_base_Landesfeind2019 import (
+    electrolyte_diffusivity_base_Landesfeind2019,
+)
+import numpy as np
+
+
+def electrolyte_diffusivity_EC_EMC_3_7_Landesfeind2019(c_e, T):
+    """
+    Diffusivity of LiPF6 in EC:EMC (3:7 w:w) as a function of ion concentration and
+    temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte diffusivity
+    """
+    coeffs = np.array([1.01e3, 1.01, -1.56e3, -4.87e2])
+
+    return electrolyte_diffusivity_base_Landesfeind2019(c_e, T, coeffs)
diff --git a/..._EC_EMC_3_7_Landesfeind2019/electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019.py b/..._EC_EMC_3_7_Landesfeind2019/electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019.py
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+from electrolyte_base_Landesfeind2019 import (
+    electrolyte_transference_number_base_Landesfeind2019,
+)
+import numpy as np
+
+
+def electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019(c_e, T=298.15):
+    """
+    Transference number of LiPF6 in EC:EMC (3:7 w:w) as a function of ion concentration
+    and temperature. The data comes from [1].
+    References
+    ----------
+    .. [1] Landesfeind, J. and Gasteiger, H.A., 2019. Temperature and Concentration
+    Dependence of the Ionic Transport Properties of Lithium-Ion Battery Electrolytes.
+    Journal of The Electrochemical Society, 166(14), pp.A3079-A3097.
+    ----------
+    c_e: :class:`pybamm.Symbol`
+        Dimensional electrolyte concentration
+    T: :class:`pybamm.Symbol`
+        Dimensional temperature
+    Returns
+    -------
+    :class:`pybamm.Symbol`
+        Electrolyte transference number
+    """
+    coeffs = np.array(
+        [
+            -1.28e1,
+            -6.12,
+            8.21e-2,
+            9.04e-1,
+            3.18e-2,
+            -1.27e-4,
+            1.75e-2,
+            -3.12e-3,
+            -3.96e-5,
+        ]
+    )
+
+    return electrolyte_transference_number_base_Landesfeind2019(c_e, T, coeffs)
diff --git a/...input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/parameters.csv b/...input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/parameters.csv
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+Name [units],Value,Reference,Notes
+# Empty rows and rows starting with ‘#’ will be ignored,,,
+,,,
+# Electrolyte properties,,,
+Typical electrolyte concentration [mol.m-3],1000,default,
+Cation transference number,[function]electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019,Landesfeind 2019,
+1 + dlnf/dlnc,[function]electrolyte_TDF_EC_EMC_3_7_Landesfeind2019,Landesfeind 2019,
+Electrolyte diffusivity [m2.s-1],[function]electrolyte_diffusivity_EC_EMC_3_7_Landesfeind2019,Landesfeind 2019," "
+Electrolyte conductivity [S.m-1],[function]electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019,Landesfeind 2019," "