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Add new electrolyte functions from Landesfeind 2019 #860
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issue-859-landesfeind-electrolyte-functions
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31 changes: 31 additions & 0 deletions
31
...electrolytes/lipf6_Landesfeind2019/electrolyte_conductivity_Landesfeind2019_EC_DMC_1_1.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,31 @@ | ||
| import electrolyte_conductivity_Landesfeind2019_base as base | ||
| import numpy as np | ||
|
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||
|
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| def electrolyte_conductivity_Landesfeind2019_EC_DMC_1_1(c_e, T, T_inf, E_k_e, R_g): | ||
| """ | ||
| Conductivity of LiPF6 in EC:DMC (1:1) 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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| coeffs = np.array([7.98e-1, | ||
| 2.28e2, | ||
| -1.22, | ||
| 5.09e-1, | ||
| -4e-3, | ||
| 3.79e-3]) | ||
|
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||
| return base.electrolyte_conductivity_Landesfeind2019_base(c_e, T, coeffs) | ||
30 changes: 30 additions & 0 deletions
30
...electrolytes/lipf6_Landesfeind2019/electrolyte_conductivity_Landesfeind2019_EC_EMC_3_7.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,30 @@ | ||
| import electrolyte_conductivity_Landesfeind2019_base as base | ||
| import numpy as np | ||
|
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||
|
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| def electrolyte_conductivity_Landesfeind2019_EC_EMC_3_7(c_e, T, T_inf, E_k_e, R_g): | ||
| """ | ||
| Conductivity of LiPF6 in EC:EMC (3:7) 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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| coeffs = np.array([5.21e-1, | ||
| 2.28e2, | ||
| -1.06, | ||
| 3.53e-1, | ||
| -3.59e-3, | ||
| 1.48e-3]) | ||
| return base.electrolyte_conductivity_Landesfeind2019_base(c_e, T, coeffs) |
30 changes: 30 additions & 0 deletions
30
...ectrolytes/lipf6_Landesfeind2019/electrolyte_conductivity_Landesfeind2019_EMC_FEC_19_1.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,30 @@ | ||
| import electrolyte_conductivity_Landesfeind2019_base as base | ||
| import numpy as np | ||
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|
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| def electrolyte_conductivity_Landesfeind2019_EMC_FEC_19_1(c_e, T, T_inf, E_k_e, R_g): | ||
| """ | ||
| Conductivity of LiPF6 in EMC:FEC (19:1) 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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| coeffs = np.array([2.51e-2, | ||
| 1.75e2, | ||
| 1.23, | ||
| 2.05e-1, | ||
| -8.81e-2, | ||
| 2.83e-3]) | ||
| return base.electrolyte_conductivity_Landesfeind2019_base(c_e, T, coeffs) |
32 changes: 32 additions & 0 deletions
32
...m-ion/electrolytes/lipf6_Landesfeind2019/electrolyte_conductivity_Landesfeind2019_base.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,32 @@ | ||
| from pybamm import exp, sqrt | ||
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| def electrolyte_conductivity_Landesfeind2019_base(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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| coeffs: :class: `numpy.Array` | ||
| Fitting parameter coefficients | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| 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 | ||
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| return sigma_e / 10 |
29 changes: 29 additions & 0 deletions
29
.../electrolytes/lipf6_Landesfeind2019/electrolyte_diffusivity_Landesfeind2019_EC_DMC_1_1.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,29 @@ | ||
| import electrolyte_diffusivity_Landesfeind2019_base as base | ||
| import numpy as np | ||
|
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||
|
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| def electrolyte_diffusivity_Landesfeind2019_EC_DMC_1_1(c_e, T, T_inf, E_k_e, R_g): | ||
| """ | ||
| Diffusivity of LiPF6 in EC:DMC (1:1) 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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| coeffs = np.array([1.47e3, | ||
| 1.33, | ||
| -1.69e3, | ||
| -5.63e2]) | ||
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| return base.electrolyte_diffusivity_Landesfeind2019_base(c_e, T, coeffs) |
28 changes: 28 additions & 0 deletions
28
.../electrolytes/lipf6_Landesfeind2019/electrolyte_diffusivity_Landesfeind2019_EC_EMC_3_7.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,28 @@ | ||
| import electrolyte_diffusivity_Landesfeind2019_base as base | ||
| import numpy as np | ||
|
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||
|
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| def electrolyte_diffusivity_Landesfeind2019_EC_EMC_3_7(c_e, T, T_inf, E_k_e, R_g): | ||
| """ | ||
| Diffusivity of LiPF6 in EC:EMC (3:7) 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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| coeffs = np.array([1.01e3, | ||
| 1.01, | ||
| -1.56e3, | ||
| -4.87e2]) | ||
| return base.electrolyte_diffusivity_Landesfeind2019_base(c_e, T, coeffs) |
28 changes: 28 additions & 0 deletions
28
...lectrolytes/lipf6_Landesfeind2019/electrolyte_diffusivity_Landesfeind2019_EMC_FEC_19_1.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,28 @@ | ||
| import electrolyte_diffusivity_Landesfeind2019_base as base | ||
| import numpy as np | ||
|
|
||
|
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| def electrolyte_diffusivity_Landesfeind2019_EMC_FEC_19_1(c_e, T, T_inf, E_k_e, R_g): | ||
| """ | ||
| Diffusivity of LiPF6 in EMC:FEC (19:1) 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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| Electrolyte diffusivity | ||
| """ | ||
| coeffs = np.array([5.86e2, | ||
| 1.33, | ||
| -1.38e3, | ||
| -5.82e2]) | ||
| return base.electrolyte_diffusivity_Landesfeind2019_base(c_e, T, coeffs) |
32 changes: 32 additions & 0 deletions
32
...um-ion/electrolytes/lipf6_Landesfeind2019/electrolyte_diffusivity_Landesfeind2019_base.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,32 @@ | ||
| from pybamm import exp | ||
|
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||
|
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| def electrolyte_diffusivity_Landesfeind2019_base(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: `numpy.Array` | ||
| Dimensional electrolyte concentration | ||
| T: :class: `numpy.Array` | ||
| Dimensional temperature | ||
| coeffs: :class: `numpy.Array` | ||
| Fitting parameter coefficients | ||
| Returns | ||
| ------- | ||
| :`numpy.Array` | ||
| 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 | ||
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| return D_e |
70 changes: 70 additions & 0 deletions
70
tests/unit/test_parameters/test_parameter_sets/test_Landesfeind2020.py
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,70 @@ | ||
| # | ||
| # Tests for LG M50 parameter set loads | ||
| # | ||
| import pybamm | ||
| import unittest | ||
| import os | ||
| import numpy as np | ||
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| class TestLandesfeind(unittest.TestCase): | ||
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| def test_electrolyte_conductivity(self): | ||
| root = pybamm.root_dir() | ||
| p = "pybamm/input/parameters/lithium-ion/electrolytes/lipf6_Landesfeind2019" | ||
| k_path = os.path.join(root, p) | ||
| files = [f for f in os.listdir(k_path) if '.py' in f | ||
| and '_base' not in f | ||
| and 'conductivity' in f] | ||
| funcs = [pybamm.load_function(os.path.join(k_path, f)) for f in files] | ||
| T_ref = 298.15 | ||
| T = T_ref + 30.0 | ||
| c = 1000.0 | ||
| k = [np.around(f(c, T, np.nan, np.nan, np.nan).value, 6) for f in funcs] | ||
| self.assertEqual(k, [1.839786, 1.361015, 0.750259]) | ||
| T += 20 | ||
| k = [np.around(f(c, T, np.nan, np.nan, np.nan).value, 6) for f in funcs] | ||
| self.assertEqual(k, [2.292425, 1.664438, 0.880755]) | ||
|
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| chemistry = pybamm.parameter_sets.Chen2020 | ||
| param = pybamm.ParameterValues(chemistry=chemistry) | ||
| param['Electrolyte conductivity [S.m-1]'] = funcs[0] | ||
| model = pybamm.lithium_ion.SPM() | ||
| sim = pybamm.Simulation(model, parameter_values=param) | ||
| sim.set_parameters() | ||
| sim.build() | ||
|
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| def test_electrolyte_diffusivity(self): | ||
| root = pybamm.root_dir() | ||
| p = "pybamm/input/parameters/lithium-ion/electrolytes/lipf6_Landesfeind2019" | ||
| d_path = os.path.join(root, p) | ||
| files = [f for f in os.listdir(d_path) if '.py' in f | ||
| and '_base' not in f | ||
| and 'diffusivity' in f] | ||
| funcs = [pybamm.load_function(os.path.join(d_path, f)) for f in files] | ||
| T_ref = 298.15 | ||
| T = T_ref + 30.0 | ||
| c = 1000.0 | ||
| D = [np.around(f(c, T, np.nan, np.nan, np.nan).value, 16) for f in funcs] | ||
| self.assertEqual(D, [5.796505e-10, 5.417881e-10, 5.608856e-10]) | ||
| T += 20 | ||
| D = [np.around(f(c, T, np.nan, np.nan, np.nan).value, 16) for f in funcs] | ||
| self.assertEqual(D, [8.5992e-10, 7.752815e-10, 7.907549e-10]) | ||
|
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| chemistry = pybamm.parameter_sets.Chen2020 | ||
| param = pybamm.ParameterValues(chemistry=chemistry) | ||
| param['Electrolyte diffusivity [m2.s-1]'] = funcs[0] | ||
| model = pybamm.lithium_ion.SPM() | ||
| sim = pybamm.Simulation(model, parameter_values=param) | ||
| sim.set_parameters() | ||
| sim.build() | ||
|
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| if __name__ == "__main__": | ||
| print("Add -v for more debug output") | ||
| import sys | ||
|
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| if "-v" in sys.argv: | ||
| debug = True | ||
| pybamm.settings.debug_mode = True | ||
| unittest.main() |
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should we get rid of T_inf, E_k_E and R_g as inputs to these functions in general? When they are needed, they can easily be called from within the function as
pybamm.standard_parameters_lithium_ion.T_inf, etcThere was a problem hiding this comment.
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For R_g I would say yes. For T_inf could there be a situation where the reference temperature for different functions is different? We could also use **kwargs potentially although I don't know if that would work with the expression tree. But yeah if you see fewer problems I'm happy to make the changes
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I think we should definitely be open to the idea of different functional dependencies of these things, so being less prescriptive in terms of inputs is probably good
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if it's specific to a function then maybe it should be hard-coded into the function itself (same with E_k_e)
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Yeah maybe you are right, If there were a specific reference temperature it would probably be hardcoded into the function if there were other parameters dependent on that.