#729 made a number of corrections

examples/scripts/ecker_set.py

@@ -1,5 +1,4 @@
 import pybamm as pb
-import numpy as np
 
 pb.set_logging_level("INFO")
 
@@ -10,9 +9,8 @@
 # chemistry = pb.parameter_sets.Marquis2019
 parameter_values = pb.ParameterValues(chemistry=chemistry)
 
-sim = pb.Simulation(model, parameter_values=parameter_values)
+sim = pb.Simulation(model, parameter_values=parameter_values, C_rate=0.01)
 
-solver = pb.IDAKLUSolver()  # mode="fast")
-t_eval = np.linspace(0, 1, 100)
-sim.solve(t_eval=t_eval, solver=solver)
-sim.plot()
+solver = pb.CasadiSolver(mode="safe")
+sim.solve(solver=solver)
+sim.plot(["Discharge capacity [A.h]", "Terminal voltage [V]"])

input/parameters/lithium-ion/anodes/graphite_Ecker2015/graphite_diffusivity_Ecker2015.py

@@ -1,5 +1,4 @@
 from pybamm import exp
-from pybamm import FunctionParameter
 
 
 def graphite_diffusivity_Ecker2015(sto, T, T_inf, E_D_s, R_g):
@@ -34,7 +33,8 @@ def graphite_diffusivity_Ecker2015(sto, T, T_inf, E_D_s, R_g):
         Solid diffusivity
    """
 
-    D_ref = FunctionParameter("Measured negative electrode diffusivity [m2.s-1]", sto)
+    # D_ref = FunctionParameter("Measured negative electrode diffusivity [m2.s-1]", sto)
+    D_ref = 8.4e-13 * exp(-11.3 * sto) + 8.2e-15
     arrhenius = exp(E_D_s / R_g * (1 / T_inf - 1 / T))
 
     return D_ref * arrhenius

input/parameters/lithium-ion/anodes/graphite_Ecker2015/graphite_ocp_Ecker2015.csv

@@ -12,7 +12,6 @@
 0.07878787878787874, 0.24846625766871155
 0.08939393939393936, 0.2239263803680982
 0.10151515151515145, 0.22085889570552153
-0.11515151515151523, 0.22085889570552153
 0.12727272727272732, 0.21165644171779152
 0.14242424242424245, 0.2024539877300613
 0.15909090909090917, 0.19938650306748462
@@ -27,12 +26,6 @@
 0.35151515151515156, 0.13496932515337412
 0.3712121212121211, 0.13190184049079745
 0.39242424242424234, 0.128834355828221
-0.4196969696969697, 0.128834355828221
-0.4439393939393941, 0.128834355828221
-0.46818181818181825, 0.128834355828221
-0.4939393939393939, 0.128834355828221
-0.5166666666666666, 0.128834355828221
-0.5424242424242425, 0.128834355828221
 0.5681818181818183, 0.1257668711656441
 0.5878787878787879, 0.12269938650306744
 0.6060606060606062, 0.1165644171779141
@@ -42,15 +35,7 @@
 0.6939393939393939, 0.08895705521472386
 0.7181818181818183, 0.08895705521472386
 0.7393939393939393, 0.08588957055214719
-0.7621212121212122, 0.08588957055214719
-0.7833333333333332, 0.08588957055214719
-0.803030303030303, 0.08588957055214719
-0.8257575757575757, 0.08588957055214719
-0.8469696969696969, 0.08588957055214719
-0.8696969696969699, 0.08588957055214719
 0.8909090909090911, 0.08282208588957074
-0.9121212121212123, 0.08588957055214719
-0.9333333333333333, 0.08282208588957074
-0.956060606060606, 0.08282208588957074
+0.956060606060606, 0.08272208588957074
 0.9772727272727273, 0.07975460122699385
 1, 0.07055214723926384

input/parameters/lithium-ion/anodes/graphite_Ecker2015/graphite_ocp_Ecker2015_function.py

@@ -0,0 +1,48 @@
+from pybamm import exp, tanh
+
+
+def graphite_ocp_Ecker2015_function(sto):
+    """
+    Graphite OCP as a function of stochiometry [1, 2].
+
+    References
+    ----------
+     .. [1] Ecker, Madeleine, et al. "Parameterization of a physico-chemical model of
+    a lithium-ion battery i. determination of parameters." Journal of the
+    Electrochemical Society 162.9 (2015): A1836-A1848.
+    .. [2] Ecker, Madeleine, et al. "Parameterization of a physico-chemical model of
+    a lithium-ion battery ii. model validation." Journal of The Electrochemical
+    Society 162.9 (2015): A1849-A1857.
+       ----------
+       .. [1] http://www.cchem.berkeley.edu/jsngrp/fortran.html
+       """
+    a = 0.716502
+    b = 369.028
+    c = 0.12193
+    d = 35.6478
+    e = 0.0530947
+    g = 0.0169644
+    h = 27.1365
+    i = 0.312832
+    j = 0.0199313
+    k = 28.5697
+    m = 0.614221
+    n = 0.931153
+    o = 36.328
+    p = 1.10743
+    q = 0.140031
+    r = 0.0189193
+    s = 21.1967
+    t = 0.196176
+
+    u_eq = (
+        a * exp(-b * sto)
+        + c * exp(-d * (sto - e))
+        - r * tanh(s * (sto - t))
+        - g * tanh(h * (sto - i))
+        - j * tanh(k * (sto - m))
+        - n * exp(o * (sto - p))
+        + q
+    )
+
+    return u_eq

input/parameters/lithium-ion/anodes/graphite_Ecker2015/parameters.csv

@@ -6,7 +6,7 @@ Negative electrode conductivity [S.m-1],14,,
 Maximum concentration in negative electrode [mol.m-3],31920,,
 Measured negative electrode diffusivity [m2.s-1],[data]measured_graphite_diffusivity_Ecker2015,,
 Negative electrode diffusivity [m2.s-1],[function]graphite_diffusivity_Ecker2015,,
-Negative electrode OCP [V],[data]graphite_ocp_Ecker2015,,
+Negative electrode OCP [V],[function]graphite_ocp_Ecker2015_function,,
 ,,,
 # Microstructure,,,
 Negative electrode porosity,0.329,,

input/parameters/lithium-ion/cathodes/LiNiCoO2_Ecker2015/nco_diffusivity_Ecker2015.py

@@ -34,7 +34,8 @@ def nco_diffusivity_Ecker2015(sto, T, T_inf, E_D_s, R_g):
         Solid diffusivity
     """
 
-    D_ref = FunctionParameter("Measured positive electrode diffusivity [m2.s-1]", sto)
+    # D_ref = FunctionParameter("Measured positive electrode diffusivity [m2.s-1]", sto)
+    D_ref = 3.7e-13 - 3.4e-13 * exp(-12 * (sto - 0.62) * (sto - 0.62))
     arrhenius = exp(E_D_s / R_g * (1 / T_inf - 1 / T))
 
     return D_ref * arrhenius

input/parameters/lithium-ion/cathodes/LiNiCoO2_Ecker2015/nco_ocp_Ecker2015.csv

@@ -24,7 +24,6 @@
 0.5566982201390807, 3.923972898265999
 0.5782380602273078, 3.919624967236581
 0.598182356605296, 3.913016558585964
-0.6189244248384036, 3.91091236089907
 0.6484419834778261, 3.911118873669402
 0.6723751391314119, 3.9112863164561573
 0.6971060666401172, 3.897963452056645

input/parameters/lithium-ion/cathodes/LiNiCoO2_Ecker2015/nco_ocp_Ecker2015_function.py

@@ -0,0 +1,50 @@
+from pybamm import tanh
+
+
+def nco_ocp_Ecker2015_function(sto):
+    """
+    NCO OCP as a function of stochiometry [1, 2].
+
+    References
+    ----------
+    .. [1] Ecker, Madeleine, et al. "Parameterization of a physico-chemical model of
+    a lithium-ion battery i. determination of parameters." Journal of the
+    Electrochemical Society 162.9 (2015): A1836-A1848.
+    .. [2] Ecker, Madeleine, et al. "Parameterization of a physico-chemical model of
+    a lithium-ion battery ii. model validation." Journal of The Electrochemical
+    Society 162.9 (2015): A1849-A1857.
+
+    Parameters
+    ----------
+    sto: double
+       Stochiometry of material (li-fraction)
+
+    """
+    a = -2.35211
+    c = 0.0747061
+    d = 31.886
+    e = 0.0219921
+    g = 0.640243
+    h = 5.48623
+    i = 0.439245
+    j = 3.82383
+    k = 4.12167
+    m = 0.176187
+    n = 0.0542123
+    o = 18.2919
+    p = 0.762272
+    q = 4.23285
+    r = -6.34984
+    s = 2.66395
+    t = 0.174352
+
+    u_eq = (
+        a * sto
+        - c * tanh(d * (sto - e))
+        - r * tanh(s * (sto - t))
+        - g * tanh(h * (sto - i))
+        - j * tanh(k * (sto - m))
+        - n * tanh(o * (sto - p))
+        + q
+    )
+    return u_eq

input/parameters/lithium-ion/cathodes/LiNiCoO2_Ecker2015/parameters.csv

@@ -6,7 +6,7 @@ Positive electrode conductivity [S.m-1],68.1,,
 Maximum concentration in positive electrode [mol.m-3],48580,,
 Measured positive electrode diffusivity [m2.s-1],[data]measured_nco_diffusivity_Ecker2015,,
 Positive electrode diffusivity [m2.s-1],[function]nco_diffusivity_Ecker2015,,
-Positive electrode OCP [V],[data]nco_ocp_Ecker2015,,
+Positive electrode OCP [V],[function]nco_ocp_Ecker2015_function,,
 ,,,
 # Microstructure,,,
 Positive electrode porosity,0.296,,

input/parameters/lithium-ion/experiments/1C_discharge_from_full_Ecker2015/parameters.csv

@@ -8,12 +8,12 @@ Heat transfer coefficient [W.m-2.K-1],1, dummy value,
 # Electrical
 Number of electrodes connected in parallel to make a cell,1,,
 Number of cells connected in series to make a battery,1,,
-Lower voltage cut-off [V],0,,
-Upper voltage cut-off [V],10,,
-C-rate,0.1,,
+Lower voltage cut-off [V],3,,
+Upper voltage cut-off [V],4.2,,
+C-rate,1,,
 ,,,
 # Initial conditions
-Initial concentration in negative electrode [mol.m-3], 26356,
-Initial concentration in positive electrode [mol.m-3], 2197,,
+Initial concentration in negative electrode [mol.m-3], 29148,(util-C_SEI)cpmax,
+Initial concentration in positive electrode [mol.m-3], 21630,(1-util)cpmax,
 Initial concentration in electrolyte [mol.m-3],1000,,
 Initial temperature [K],296.15,,

input/parameters/lithium-ion/separators/separator_Ecker2015/parameters.csv

@@ -1,6 +1,6 @@
 Name [units],Value,Reference,Notes
 # Empty rows and rows starting with ‘#’ will be ignored,,,
 ,,,
-Separator porosity,50.8,,
+Separator porosity,0.508,,
 Separator Bruggeman coefficient (electrolyte),1.5,Ecker set uses measured tortuosity,
 Separator Bruggeman coefficient (electrode),1.5,,

pybamm/parameters/standard_parameters_lithium_ion.py

@@ -329,8 +329,6 @@ def chi(c_e):
 
 # Initial conditions
 c_e_init = c_e_init_dimensional / c_e_typ
-c_n_init = c_n_init_dimensional / c_n_max
-c_p_init = c_p_init_dimensional / c_p_max
 T_init = pybamm.thermal_parameters.T_init
 
 U_n_ref = U_n_dimensional(pybamm.Scalar(0.7), T_ref)