diff --git a/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/README.md b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/README.md new file mode 100644 index 0000000000..2406cfaf76 --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/README.md @@ -0,0 +1,5 @@ +# 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/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_TDF_EC_EMC_3_7_Landesfeind2019.py b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_TDF_EC_EMC_3_7_Landesfeind2019.py new file mode 100644 index 0000000000..2d5c00cfcd --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_TDF_EC_EMC_3_7_Landesfeind2019.py @@ -0,0 +1,28 @@ +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/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_base_Landesfeind2019.py b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_base_Landesfeind2019.py new file mode 100644 index 0000000000..a688f65bee --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_base_Landesfeind2019.py @@ -0,0 +1,139 @@ +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/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019.py b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019.py new file mode 100644 index 0000000000..23e16e35f5 --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_conductivity_EC_EMC_3_7_Landesfeind2019.py @@ -0,0 +1,28 @@ +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/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_diffusivity_EC_EMC_3_7_Landesfeind2019.py b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_diffusivity_EC_EMC_3_7_Landesfeind2019.py new file mode 100644 index 0000000000..32fd1c2fe4 --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/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/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019.py b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019.py new file mode 100644 index 0000000000..d3400b7571 --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/electrolyte_transference_number_EC_EMC_3_7_Landesfeind2019.py @@ -0,0 +1,40 @@ +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/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/parameters.csv b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/parameters.csv new file mode 100644 index 0000000000..4f3ae13761 --- /dev/null +++ b/pybamm/input/parameters/lithium-ion/electrolytes/lipf6_EC_EMC_3_7_Landesfeind2019/parameters.csv @@ -0,0 +1,9 @@ +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," " \ No newline at end of file