diff --git a/CHANGELOG.md b/CHANGELOG.md index 2b7365f3ec..5b8d09e06d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,12 +1,16 @@ # [Unreleased](https://github.com/pybamm-team/PyBaMM/) +## Bug fixes + +- Parameters in `Prada2013` have been updated to better match those given in the paper, which is a 2.3 Ah cell, instead of the mix-and-match with the 1.1 Ah cell from Lain2019. + # [v23.5](https://github.com/pybamm-team/PyBaMM/tree/v23.5) - 2023-06-18 ## Features - Enable multithreading in IDAKLU solver ([#2947](https://github.com/pybamm-team/PyBaMM/pull/2947)) - If a solution contains cycles and steps, the cycle number and step number are now saved when `solution.save_data()` is called ([#2931](https://github.com/pybamm-team/PyBaMM/pull/2931)) -- Experiments can now be given a `start_time` to define when each step should be triggered ([#2616](https://github.com/pybamm-team/PyBaMM/pull/2616)) +- Experiments can now be given a `start_time` to define when each step should be triggered ([#2616](https://github.com/pybamm-team/PyBaMM/pull/2616)) ## Optimizations @@ -43,7 +47,6 @@ - PyBaMM is now natively supported on Apple silicon chips (`M1/M2`) ([#2435](https://github.com/pybamm-team/PyBaMM/pull/2435)) - PyBaMM is now supported on Python `3.10` and `3.11` ([#2435](https://github.com/pybamm-team/PyBaMM/pull/2435)) - ## Optimizations - Fixed deprecated `interp2d` method by switching to `xarray.DataArray` as the backend for `ProcessedVariable` ([#2907](https://github.com/pybamm-team/PyBaMM/pull/2907)) diff --git a/pybamm/input/parameters/lithium_ion/Prada2013.py b/pybamm/input/parameters/lithium_ion/Prada2013.py index 0ec868a0bb..767aaaa835 100644 --- a/pybamm/input/parameters/lithium_ion/Prada2013.py +++ b/pybamm/input/parameters/lithium_ion/Prada2013.py @@ -4,7 +4,7 @@ def graphite_LGM50_ocp_Chen2020(sto): """ LG M50 Graphite open-circuit potential as a function of stochiometry, fit taken - from [1]. + from [1]. Prada2013 doesn't give an OCP for graphite, so we use this instead. References ---------- @@ -74,9 +74,10 @@ def graphite_LGM50_electrolyte_exchange_current_density_Chen2020( ) -def LFP_ocp_ashfar2017(sto): +def LFP_ocp_Afshar2017(sto): """ - Open-circuit potential for LFP + Open-circuit potential for LFP. Prada2013 doesn't give an OCP for LFP, so we use + Afshar2017 instead. References ---------- @@ -134,47 +135,10 @@ def LFP_electrolyte_exchange_current_density_kashkooli2017(c_e, c_s_surf, c_s_ma ) -def electrolyte_diffusivity_Nyman2008(c_e, T): - """ - 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:`pybamm.Symbol` - Dimensional electrolyte concentration - T: :class:`pybamm.Symbol` - Dimensional temperature - - Returns - ------- - :class:`pybamm.Symbol` - Solid diffusivity - """ - - D_c_e = 8.794e-11 * (c_e / 1000) ** 2 - 3.972e-10 * (c_e / 1000) + 4.862e-10 - - # Nyman et al. (2008) does not provide temperature dependence - - return D_c_e - - -def electrolyte_conductivity_Nyman2008(c_e, T): +def electrolyte_conductivity_Prada2013(c_e, T): """ 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. + comes from :footcite:`Prada2013`. Parameters ---------- @@ -186,14 +150,18 @@ def electrolyte_conductivity_Nyman2008(c_e, T): Returns ------- :class:`pybamm.Symbol` - Solid diffusivity + Solid conductivity """ + # convert c_e from mol/m3 to mol/L + c_e = c_e / 1e6 sigma_e = ( - 0.1297 * (c_e / 1000) ** 3 - 2.51 * (c_e / 1000) ** 1.5 + 3.329 * (c_e / 1000) - ) - - # Nyman et al. (2008) does not provide temperature dependence + 4.1253e-4 + + 5.007 * c_e + - 4721.2 * c_e**2 + + 1.5094e6 * c_e**3 + - 1.6018e8 * c_e**4 + ) * 1e3 return sigma_e @@ -201,111 +169,73 @@ def electrolyte_conductivity_Nyman2008(c_e, T): # Call dict via a function to avoid errors when editing in place def get_parameter_values(): """ - Parameters for an A123 LFP cell, from the paper :footcite:t:`Lain2019` - - LG M50 Graphite negative electrode parameters - ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - - Parameters for negative electrode (graphite) and separator are from the paper - :footcite:t:`Chen2020` and references therein. - - Parameters for positive electrode (LFP) are from the paper :footcite:t:`Prada2013` - and references therein. The functions used for OCP and exchange-current density are - from separate references (documented within the functions), to provide better fit to - data - - Parameters for a LiPF6 electrolyte are from the paper :footcite:t:`Nyman2008`and - references therein. + Parameters for an LFP cell, from the paper :footcite:t:`Prada2013` """ return { "chemistry": "lithium_ion", # cell - "Negative current collector thickness [m]": 1e-05, - "Negative electrode thickness [m]": 3.6e-05, - "Separator thickness [m]": 1.8e-05, - "Positive electrode thickness [m]": 8.1e-05, - "Positive current collector thickness [m]": 1.9e-05, - "Electrode height [m]": 0.0649, - "Electrode width [m]": 1.78, - "Negative tab width [m]": 0.04, - "Negative tab centre y-coordinate [m]": 0.06, - "Negative tab centre z-coordinate [m]": 0.137, - "Positive tab width [m]": 0.04, - "Positive tab centre y-coordinate [m]": 0.147, - "Positive tab centre z-coordinate [m]": 0.137, - "Negative current collector conductivity [S.m-1]": 58411000.0, - "Positive current collector conductivity [S.m-1]": 36914000.0, - "Negative current collector density [kg.m-3]": 8960.0, - "Positive current collector density [kg.m-3]": 2700.0, - "Negative current collector specific heat capacity [J.kg-1.K-1]": 385.0, - "Positive current collector specific heat capacity [J.kg-1.K-1]": 897.0, - "Negative current collector thermal conductivity [W.m-1.K-1]": 401.0, - "Positive current collector thermal conductivity [W.m-1.K-1]": 237.0, - "Nominal cell capacity [A.h]": 1.1, - "Current function [A]": 1.1, + "Negative electrode thickness [m]": 3.4e-05, + "Separator thickness [m]": 2.5e-05, + "Positive electrode thickness [m]": 8e-05, + "Electrode height [m]": 0.6, # to give an area of 0.18 m2 + "Electrode width [m]": 0.3, # to give an area of 0.18 m2 + "Nominal cell capacity [A.h]": 2.3, + "Current function [A]": 2.3, "Contact resistance [Ohm]": 0, # negative electrode "Negative electrode conductivity [S.m-1]": 215.0, - "Maximum concentration in negative electrode [mol.m-3]": 33133.0, - "Negative electrode diffusivity [m2.s-1]": 3.3e-14, + "Maximum concentration in negative electrode [mol.m-3]": 30555, + "Negative electrode diffusivity [m2.s-1]": 3e-15, "Negative electrode OCP [V]": graphite_LGM50_ocp_Chen2020, - "Negative electrode porosity": 0.25, - "Negative electrode active material volume fraction": 0.75, - "Negative particle radius [m]": 5.86e-06, + "Negative electrode porosity": 0.36, + "Negative electrode active material volume fraction": 0.58, + "Negative particle radius [m]": 5e-6, "Negative electrode Bruggeman coefficient (electrolyte)": 1.5, "Negative electrode Bruggeman coefficient (electrode)": 1.5, "Negative electrode charge transfer coefficient": 0.5, "Negative electrode double-layer capacity [F.m-2]": 0.2, "Negative electrode exchange-current density [A.m-2]" "": graphite_LGM50_electrolyte_exchange_current_density_Chen2020, - "Negative electrode density [kg.m-3]": 1657.0, - "Negative electrode specific heat capacity [J.kg-1.K-1]": 700.0, - "Negative electrode thermal conductivity [W.m-1.K-1]": 1.7, - "Negative electrode OCP entropic change [V.K-1]": 0.0, + "Negative electrode OCP entropic change [V.K-1]": 0, # positive electrode "Positive electrode conductivity [S.m-1]": 0.33795074, "Maximum concentration in positive electrode [mol.m-3]": 22806.0, "Positive electrode diffusivity [m2.s-1]": 5.9e-18, - "Positive electrode OCP [V]": LFP_ocp_ashfar2017, - "Positive electrode porosity": 0.12728395, - "Positive electrode active material volume fraction": 0.28485556, - "Positive particle radius [m]": 1e-08, + "Positive electrode OCP [V]": LFP_ocp_Afshar2017, + "Positive electrode porosity": 0.426, + "Positive electrode active material volume fraction": 0.374, + "Positive particle radius [m]": 5e-08, "Positive electrode Bruggeman coefficient (electrode)": 1.5, "Positive electrode Bruggeman coefficient (electrolyte)": 1.5, "Positive electrode charge transfer coefficient": 0.5, "Positive electrode double-layer capacity [F.m-2]": 0.2, - "Positive electrode density [kg.m-3]": 2341.17, - "Positive electrode specific heat capacity [J.kg-1.K-1]": 1100.0, - "Positive electrode thermal conductivity [W.m-1.K-1]": 2.1, - "Positive electrode OCP entropic change [V.K-1]": 0.0, "Positive electrode exchange-current density [A.m-2]" "": LFP_electrolyte_exchange_current_density_kashkooli2017, + "Positive electrode OCP entropic change [V.K-1]": 0, # separator - "Separator porosity": 0.47, + "Separator porosity": 0.45, "Separator Bruggeman coefficient (electrolyte)": 1.5, - "Separator density [kg.m-3]": 397.0, - "Separator specific heat capacity [J.kg-1.K-1]": 700.0, - "Separator thermal conductivity [W.m-1.K-1]": 0.16, # electrolyte - "Initial concentration in electrolyte [mol.m-3]": 1000.0, - "Cation transference number": 0.2594, + "Initial concentration in electrolyte [mol.m-3]": 1200.0, + "Cation transference number": 0.36, "Thermodynamic factor": 1.0, - "Electrolyte diffusivity [m2.s-1]": electrolyte_diffusivity_Nyman2008, - "Electrolyte conductivity [S.m-1]": electrolyte_conductivity_Nyman2008, + "Electrolyte diffusivity [m2.s-1]": 2e-10, + "Electrolyte conductivity [S.m-1]": electrolyte_conductivity_Prada2013, # experiment - "Reference temperature [K]": 298.15, - "Heat transfer coefficient [W.m-2.K-1]": 10.0, - "Ambient temperature [K]": 298.15, + "Reference temperature [K]": 298, + "Ambient temperature [K]": 298, "Number of electrodes connected in parallel to make a cell": 1.0, "Number of cells connected in series to make a battery": 1.0, "Lower voltage cut-off [V]": 2.0, - "Upper voltage cut-off [V]": 4.4, + "Upper voltage cut-off [V]": 3.6, "Open-circuit voltage at 0% SOC [V]": 2.0, - "Open-circuit voltage at 100% SOC [V]": 4.4, - "Initial concentration in negative electrode [mol.m-3]": 28831.45783, - "Initial concentration in positive electrode [mol.m-3]": 35.3766672, - "Initial temperature [K]": 298.15, + "Open-circuit voltage at 100% SOC [V]": 3.6, + # initial concentrations adjusted to give 2.3 Ah cell with 3.6 V OCV at 100% SOC + # and 2.0 V OCV at 0% SOC + "Initial concentration in negative electrode [mol.m-3]": 0.81 * 30555, + "Initial concentration in positive electrode [mol.m-3]": 0.0038 * 22806, + "Initial temperature [K]": 298, # citations - "citations": ["Chen2020", "Lain2019", "Prada2013", "Nyman2008"], + "citations": ["Chen2020", "Prada2013"], }