diff --git a/streamlit/app_scripts/app_view.py b/streamlit/app_scripts/app_view.py index 6d34c92..262e19c 100644 --- a/streamlit/app_scripts/app_view.py +++ b/streamlit/app_scripts/app_view.py @@ -6357,7 +6357,7 @@ def set_dynamic_dashboard(_self): state += 1 time = time_values[state] - _self.view_plots_static(time, state) + _self.view_plots_static(time, state, step_size) # def set_colormaps(_self): # Colormaps @@ -6609,8 +6609,9 @@ def find_max_length_array_y_axis(self, arrays): return arrays - def find_closest_value_index(self, array, value): - """Find the index of the value in the array that is closest to the specified value.""" + def find_closest_value_index(self, array, value, step_size): + """Find the index of the value in the array that is closest to the specified value, + but only if the difference is smaller than step_size.""" if isinstance(array, (np.ndarray, list)): # Convert the array to a numpy array for uniform handling array = np.array(array) @@ -6625,12 +6626,15 @@ def find_closest_value_index(self, array, value): # Find the index of the minimum difference in the valid array closest_index_in_valid_array = np.argmin(diff) - # Map the index back to the original array - closest_index = np.where(mask)[0][closest_index_in_valid_array] - - return closest_index + # Check if the minimum difference is within the step_size + if diff[closest_index_in_valid_array] < step_size: + # Map the index back to the original array + closest_index = np.where(mask)[0][closest_index_in_valid_array] + return closest_index + else: + return None else: - st.write("Type not handled:", type(array)) + print("Type not handled:", type(array)) return None # def find_closest_value_index(self,array, value): @@ -6653,7 +6657,7 @@ def find_closest_value_index(self, array, value): # st.write("type " + type(array)+"not handled") # return None - def view_plots_static(_self, time, state): + def view_plots_static(_self, time, state, step_size): initial_graph_limits = _self.get_graph_initial_limits() xmin = initial_graph_limits[0] @@ -6683,7 +6687,7 @@ def view_plots_static(_self, time, state): phimin_ne, phimax_pe, phimin_pe, - ] = _self.get_graph_limits_from_state(time, state) + ] = _self.get_graph_limits_from_state(time, state, step_size) # Negative Electrode Concentration if isinstance(_self.electrolyte_grid[0], float): @@ -6717,7 +6721,9 @@ def view_plots_static(_self, time, state): negative_electrode_concentration_ext = np.full( length_grid_elyte, np.nan ) - state_index = _self.find_closest_value_index(_self.time_values[i], time) + state_index = _self.find_closest_value_index( + _self.time_values[i], time, step_size + ) if state_index != None: negative_electrode_concentration_ext[0:length_grid_NE] = dataset[ @@ -6764,7 +6770,9 @@ def view_plots_static(_self, time, state): ) for i, dataset in enumerate(_self.electrolyte_concentration): - state_index = _self.find_closest_value_index(_self.time_values[i], time) + state_index = _self.find_closest_value_index( + _self.time_values[i], time, step_size + ) if state_index != None: elyte_concentration_ext_list.append(dataset[state_index]) else: @@ -6817,7 +6825,9 @@ def view_plots_static(_self, time, state): positive_electrode_concentration_ext = np.full( length_grid_elyte, np.nan ) - state_index = _self.find_closest_value_index(_self.time_values[i], time) + state_index = _self.find_closest_value_index( + _self.time_values[i], time, step_size + ) if state_index != None: positive_electrode_concentration_ext[-length_grid_PE:] = dataset[ state_index @@ -6902,7 +6912,9 @@ def view_plots_static(_self, time, state): for i, dataset in enumerate(_self.negative_electrode_potential): length_grid_NE = len(dataset[0]) negative_electrode_potential_ext = np.full(length_grid_elyte, np.nan) - state_index = _self.find_closest_value_index(_self.time_values[i], time) + state_index = _self.find_closest_value_index( + _self.time_values[i], time, step_size + ) if state_index != None: negative_electrode_potential_ext[0:length_grid_NE] = dataset[ @@ -6944,7 +6956,9 @@ def view_plots_static(_self, time, state): ) for i, dataset in enumerate(_self.electrolyte_potential): - state_index = _self.find_closest_value_index(_self.time_values[i], time) + state_index = _self.find_closest_value_index( + _self.time_values[i], time, step_size + ) if state_index != None: elyte_potential_ext_list.append(dataset[state_index]) @@ -6991,7 +7005,9 @@ def view_plots_static(_self, time, state): for i, dataset in enumerate(_self.positive_electrode_potential): length_grid_PE = len(dataset[0]) positive_electrode_potential_ext = np.full(length_grid_elyte, np.nan) - state_index = _self.find_closest_value_index(_self.time_values[i], time) + state_index = _self.find_closest_value_index( + _self.time_values[i], time, step_size + ) if state_index != None: positive_electrode_potential_ext[-length_grid_PE:] = dataset[ @@ -7222,7 +7238,7 @@ def safe_nanmax(_self, array): return max_val if not np.isnan(max_val) else None @st.cache_data - def find_max(_self, data, time=None, state=None): + def find_max(_self, data, time=None, state=None, step_size=None): # if state_index: # positive_electrode_concentration_ext[-length_grid_PE:] = dataset[state_index] @@ -7240,7 +7256,7 @@ def find_max(_self, data, time=None, state=None): for i, array in enumerate(adapted_data): state_index = _self.find_closest_value_index( - _self.time_values[i], time + _self.time_values[i], time, step_size ) max_values.append(_self.safe_nanmax(array[state_index])) @@ -7315,7 +7331,7 @@ def get_graph_initial_limits(_self): ] @st.cache_data - def get_graph_limits_from_state(_self, time, state): + def get_graph_limits_from_state(_self, time, state, step_size): [ xmin, xmax, @@ -7333,26 +7349,34 @@ def get_graph_limits_from_state(_self, time, state): init_phimin_pe, ] = _self.get_graph_initial_limits() - cmax_elyte_sub = _self.find_max(_self.electrolyte_concentration, time, state) + cmax_elyte_sub = _self.find_max( + _self.electrolyte_concentration, time, state, step_size + ) cmin_elyte_sub = _self.find_min(_self.electrolyte_concentration, state) cmax_ne_sub = _self.find_max( - _self.negative_electrode_concentration, time, state + _self.negative_electrode_concentration, time, state, step_size ) cmin_ne_sub = _self.find_min(_self.negative_electrode_concentration, state) cmax_pe_sub = _self.find_max( - _self.positive_electrode_concentration, time, state + _self.positive_electrode_concentration, time, state, step_size ) cmin_pe_sub = _self.find_min(_self.positive_electrode_concentration, state) - phimax_elyte_sub = _self.find_max(_self.electrolyte_potential, time, state) + phimax_elyte_sub = _self.find_max( + _self.electrolyte_potential, time, state, step_size + ) phimin_elyte_sub = _self.find_min(_self.electrolyte_potential, state) - phimax_ne_sub = _self.find_max(_self.negative_electrode_potential, time, state) + phimax_ne_sub = _self.find_max( + _self.negative_electrode_potential, time, state, step_size + ) phimin_ne_sub = _self.find_min(_self.negative_electrode_potential, state) - phimax_pe_sub = _self.find_max(_self.positive_electrode_potential, time, state) + phimax_pe_sub = _self.find_max( + _self.positive_electrode_potential, time, state, step_size + ) phimin_pe_sub = _self.find_min(_self.positive_electrode_potential, state) cmax_elyte = max(init_cmax_elyte, cmax_elyte_sub) diff --git a/streamlit/database/BattMo_gui.db b/streamlit/database/BattMo_gui.db index b726ae5..46362fb 100644 Binary files a/streamlit/database/BattMo_gui.db and b/streamlit/database/BattMo_gui.db differ diff --git a/streamlit/database/recources/parameter_sets/meta_data/protocol_template.json b/streamlit/database/recources/parameter_sets/meta_data/protocol_template.json index 37df57a..792e2c4 100644 --- a/streamlit/database/recources/parameter_sets/meta_data/protocol_template.json +++ b/streamlit/database/recources/parameter_sets/meta_data/protocol_template.json @@ -76,7 +76,7 @@ "lower_cutoff_voltage": { "model_name": ["P2D","P3D"], "par_class": "non_material", - "difficulty": "advanced", + "difficulty": "basis", "context_type_iri":"https://w3id.org/emmo/domain/electrochemistry#electrochemistry_534dd59c_904c_45d9_8550_ae9d2eb6bbc9", "max_value": 4, "min_value": 0, @@ -91,7 +91,7 @@ "upper_cutoff_voltage": { "model_name": ["P2D","P3D"], "par_class": "non_material", - "difficulty": "advanced", + "difficulty": "basis", "context_type_iri":"https://w3id.org/emmo/domain/electrochemistry#electrochemistry_6dcd5baf_58cd_43f5_a692_51508e036c88", "max_value": 5, "min_value": 3, diff --git a/streamlit/input_files/battmo_formatted_input.json b/streamlit/input_files/battmo_formatted_input.json index f89292a..0d31a78 100644 --- a/streamlit/input_files/battmo_formatted_input.json +++ b/streamlit/input_files/battmo_formatted_input.json @@ -7,10 +7,10 @@ "Coating": { "thickness": 8.499999999999999e-05, "N": 20, - "effectiveDensity": 1770.4, + "effectiveDensity": 1789.6000000000001, "bruggemanCoefficient": 1.5, "ActiveMaterial": { - "massFraction": 0.9, + "massFraction": 0.95, "density": 2260.0, "electronicConductivity": 100.0, "specificHeatCapacity": 632.0, @@ -27,7 +27,7 @@ "chargeTransferCoefficient": 0.5, "openCircuitPotential": { "type": "function", - "functionname": "computeOCP_Graphite_SiOx_Chen2020", + "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", "argumentlist": [ "c", "cmax" @@ -44,7 +44,7 @@ }, "Binder": { "density": 1780.0, - "massFraction": 0.05, + "massFraction": 0.0, "electronicConductivity": 100.0, "specificHeatCapacity": 1400.0, "thermalConductivity": 0.165 @@ -67,12 +67,12 @@ "Coating": { "thickness": 7.599999999999999e-05, "N": 20, - "effectiveDensity": 3151.12, + "effectiveDensity": 3258.8999999999996, "bruggemanCoefficient": 1.5, "ActiveMaterial": { - "massFraction": 0.9, + "massFraction": 0.95, "density": 4950.0, - "electronicConductivity": 100.0, + "electronicConductivity": 0.8, "specificHeatCapacity": 632.0, "thermalConductivity": 2.1, "Interface": { @@ -87,7 +87,7 @@ "chargeTransferCoefficient": 0.5, "openCircuitPotential": { "type": "function", - "functionname": "computeOCP_NMC811_Chen2020", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", "argumentlist": [ "c", "cmax" @@ -96,15 +96,15 @@ }, "diffusionModelType": "full", "SolidDiffusion": { - "activationEnergyOfDiffusion": 5000.0, - "referenceDiffusionCoefficient": 3.9e-14, - "particleRadius": 1e-06, + "activationEnergyOfDiffusion": 80000.0, + "referenceDiffusionCoefficient": 1e-14, + "particleRadius": 5e-07, "N": 10 } }, "Binder": { "density": 1780.0, - "massFraction": 0.05, + "massFraction": 0.0, "electronicConductivity": 100.0, "specificHeatCapacity": 1400.0, "thermalConductivity": 0.165 @@ -139,14 +139,14 @@ "density": 1200, "ionicConductivity": { "type": "function", - "functionname": "computeElectrolyteConductivity_Chen2020", + "function": "0.1297*(c/1000)^3 - 2.51*(c/1000)^(1.5) + 3.329*(c/1000)", "argumentlist": [ "c" ] }, "diffusionCoefficient": { "type": "function", - "functionname": "computeDiffusionCoefficient_Chen2020", + "function": "8.794*10^(-11)*(c/1000)^2 - 3.972*10^(-10)*(c/1000) + 4.862*10^(-10)", "argumentlist": [ "c" ] @@ -170,11 +170,11 @@ "Control": { "controlPolicy": "CCCV", "initialControl": "charging", - "numberOfCycles": 1, + "numberOfCycles": 5, "CRate": 1.0, "DRate": 1.0, "lowerCutoffVoltage": 2.4, - "upperCutoffVoltage": 4.1, + "upperCutoffVoltage": 3.6, "rampupTime": 10.0, "dIdtLimit": 0.0001, "dEdtLimit": 0.01 diff --git a/streamlit/input_files/linked_data_input.json b/streamlit/input_files/linked_data_input.json index 41363a1..168fe80 100644 --- a/streamlit/input_files/linked_data_input.json +++ b/streamlit/input_files/linked_data_input.json @@ -186,7 +186,6 @@ "value": { "@type": "emmo:String", "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", "argument_list": [ "c", @@ -196,89 +195,89 @@ } }, { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", + "label": "electronic_conductivity", + "@type": "emmo:ElectricConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 100.0 }, "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" + "label": "SiemensPerMetre", + "symbol": "S\u00b7m\u207b\u00b9", + "@type": "emmo:SiemensPerMetre" } }, { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", + "label": "activation_energy_of_diffusion", + "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 5000.0 }, "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } }, { - "label": "density", - "@type": "emmo:Density", + "label": "diffusion_pre_exponential_factor", + "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 3.9e-14 }, "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" + "label": "ReciprocalSecond", + "symbol": "s\u207b\u00b9", + "@type": "emmo:ReciprocalSecond" } }, { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", + "label": "particle_radius", + "@type": "emmo:Radius", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 1e-06 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "Metre", + "symbol": "m", + "@type": "emmo:Metre" } }, { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", + "label": "mass_fraction", + "@type": "emmo:MassFraction", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 0.95 }, "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "reaction_rate_constant", - "@type": "string", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 + "hasNumericalData": 1.04 }, "unit": { - "label": "MolePerSquareMetrePerSecond", - "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", - "@type": "emmo:MolePerSquareMetrePerSecond" + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { - "label": "maximum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "number_of_discrete_cells_particle_radius", + "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 + "hasNumericalData": 10 }, "unit": { "label": "UnitOne", @@ -287,16 +286,35 @@ } }, { - "label": "minimum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "specific_capacity", + "@type": "emmo:SpecificCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 + "hasNumericalData": 306.44157263296455 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "MiliAmpereHourPerGram", + "symbol": "mAh\u00b7g\u207b\u00b9", + "@type": "emmo:MiliAmpereHourPerGram" + } + } + ] + }, + "hasBinder": { + "label": "Binder", + "@type": "echem:Binder", + "hasQuantitativeProperty": [ + { + "label": "density", + "@type": "emmo:Density", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1780.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { @@ -304,7 +322,7 @@ "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 632.0 + "hasNumericalData": 1400.0 }, "unit": { "label": "JoulePerKiloGramKelvin", @@ -313,44 +331,55 @@ } }, { - "label": "open_circuit_potential", - "@type": "string", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { - "@type": "emmo:String", - "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", - "argument_list": [ - "c", - "cmax" - ] - } + "@type": "emmo:Numerical", + "hasNumericalData": 0.165 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", + "label": "density", + "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 1780.0 }, "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 1400.0 }, "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.165 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { @@ -358,7 +387,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 1780.0 }, "unit": { "label": "GramPerCubicMetre", @@ -367,68 +396,74 @@ } }, { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 1400.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 0.165 }, "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { - "label": "reaction_rate_constant", - "@type": "string", + "label": "mass_fraction", + "@type": "emmo:MassFraction", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 + "hasNumericalData": 0.0 }, "unit": { - "label": "MolePerSquareMetrePerSecond", - "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", - "@type": "emmo:MolePerSquareMetrePerSecond" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "maximum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "electronic_conductivity", + "@type": "emmo:ElectricConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 + "hasNumericalData": 100.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "SiemensPerMetre", + "symbol": "S\u00b7m\u207b\u00b9", + "@type": "emmo:SiemensPerMetre" } - }, + } + ] + }, + "hasConductiveAdditive": { + "label": "Additive", + "@type": "echem:ConductiveAdditive", + "hasQuantitativeProperty": [ { - "label": "minimum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "density", + "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 + "hasNumericalData": 1800.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { @@ -436,7 +471,7 @@ "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 632.0 + "hasNumericalData": 300.0 }, "unit": { "label": "JoulePerKiloGramKelvin", @@ -445,44 +480,55 @@ } }, { - "label": "open_circuit_potential", - "@type": "string", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { - "@type": "emmo:String", - "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", - "argument_list": [ - "c", - "cmax" - ] - } + "@type": "emmo:Numerical", + "hasNumericalData": 0.5 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", + "label": "density", + "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 1800.0 }, "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 300.0 }, "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.5 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { @@ -490,7 +536,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 1800.0 }, "unit": { "label": "GramPerCubicMetre", @@ -499,11 +545,37 @@ } }, { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 300.0 + }, + "unit": { + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.5 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" + } + }, + { + "label": "mass_fraction", + "@type": "emmo:MassFraction", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.05 }, "unit": { "label": "UnitOne", @@ -512,37 +584,43 @@ } }, { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", + "label": "electronic_conductivity", + "@type": "emmo:ElectricConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 100.0 }, "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" + "label": "SiemensPerMetre", + "symbol": "S\u00b7m\u207b\u00b9", + "@type": "emmo:SiemensPerMetre" } - }, + } + ] + }, + "hasNegativeElectrode": { + "label": "Negative electrode properties", + "@type": "echem:NegativeElectrode", + "hasQuantitativeProperty": [ { - "label": "reaction_rate_constant", - "@type": "string", + "label": "coating_thickness", + "@type": "emmo:Thickness", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 + "hasNumericalData": 85.0 }, "unit": { - "label": "MolePerSquareMetrePerSecond", - "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", - "@type": "emmo:MolePerSquareMetrePerSecond" + "label": "MicroMetre", + "symbol": "\u03bcm", + "@type": "emmo:MicroMetre" } }, { - "label": "maximum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "coating_porosity", + "@type": "emmo:Porosity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 + "hasNumericalData": 0.2 }, "unit": { "label": "UnitOne", @@ -551,11 +629,24 @@ } }, { - "label": "minimum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "mass_loading", + "@type": "emmo:MassLoading", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 + "hasNumericalData": 15.211599999999999 + }, + "unit": { + "label": "MiliGramPerCubicCentiMeter", + "symbol": "mg\u00b7cm\u207b\u00b2", + "@type": "emmo:MiliGramPerCubicCentiMeter" + } + }, + { + "label": "bruggeman_coefficient", + "@type": "string", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1.5 }, "unit": { "label": "UnitOne", @@ -564,39 +655,60 @@ } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "current_collector_thickness", + "@type": "emmo:Thickness", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 632.0 + "hasNumericalData": 9.0 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "MicroMetre", + "symbol": "\u03bcm", + "@type": "emmo:MicroMetre" } }, { - "label": "open_circuit_potential", - "@type": "string", + "label": "number_of_discrete_cells_electrode", + "@type": "emmo:NumberOfEntities", "value": { - "@type": "emmo:String", - "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", - "argument_list": [ - "c", - "cmax" - ] - } + "@type": "emmo:Numerical", + "hasNumericalData": 20 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, + { + "label": "electrode_capacity", + "@type": "emmo:Capacity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1195.666189636614 + }, + "unit": { + "label": "MiliAmpereHour", + "symbol": "mAh", + "@type": "emmo:MiliAmpereHour" + } + } + ] + } + }, + "hasPositiveElectrode": { + "label": "Positive electrode", + "@type": "echem:PositiveElectrode", + "hasActiveMaterial": { + "label": "Active Material", + "@type": "echem:ActiveMaterial", + "hasQuantitativeProperty": [ { "label": "maximum_concentration", "@type": "echem:MaximumConcentration", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 51765.0 }, "unit": { "label": "MolePerCubicMetre", @@ -609,7 +721,7 @@ "@type": "echem:VolumetricSurfaceArea", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 382183.9 }, "unit": { "label": "Metre", @@ -622,7 +734,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 4950.0 }, "unit": { "label": "GramPerCubicMetre", @@ -648,7 +760,7 @@ "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 17800.0 }, "unit": { "label": "JoulePerMole", @@ -661,7 +773,7 @@ "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 + "hasNumericalData": 3.545e-11 }, "unit": { "label": "MolePerSquareMetrePerSecond", @@ -674,7 +786,7 @@ "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 + "hasNumericalData": 0.2661 }, "unit": { "label": "UnitOne", @@ -687,7 +799,7 @@ "@type": "emmo:StoichiometricNumberOfSubstance", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 + "hasNumericalData": 0.9084 }, "unit": { "label": "UnitOne", @@ -695,27 +807,13 @@ "@type": "emmo:UnitOne" } }, - { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 632.0 - }, - "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" - } - }, { "label": "open_circuit_potential", "@type": "string", "value": { "@type": "emmo:String", "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", + "function": "-0.8090 * (c/cmax) + 4.4875 - 0.0428 * tanh(18.5138*((c/cmax) - 0.5542)) - 17.7326 * tanh(15.7890*((c/cmax) - 0.3117)) + 17.5842 * tanh(15.9308*((c/cmax) - 0.3120))", "argument_list": [ "c", "cmax" @@ -724,102 +822,102 @@ } }, { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", + "label": "particle_radius", + "@type": "emmo:Radius", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 5e-07 }, "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" + "label": "Metre", + "symbol": "m", + "@type": "emmo:Metre" } }, { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", + "label": "electronic_conductivity", + "@type": "emmo:ElectricConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 0.8 }, "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" + "label": "SiemensPerMetre", + "symbol": "S\u00b7m\u207b\u00b9", + "@type": "emmo:SiemensPerMetre" } }, { - "label": "density", - "@type": "emmo:Density", + "label": "activation_energy_of_diffusion", + "@type": "emmo:Energy", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 80000.0 }, "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" + "label": "JoulePerMole", + "symbol": "J\u00b7mol\u207b\u00b9\u00b7", + "@type": "emmo:JoulePerMole" } }, { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 632.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", + "label": "diffusion_pre_exponential_factor", + "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 1e-14 }, "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" + "label": "ReciprocalSecond", + "symbol": "s\u207b\u00b9", + "@type": "emmo:ReciprocalSecond" } }, { - "label": "reaction_rate_constant", - "@type": "string", + "label": "mass_fraction", + "@type": "emmo:MassFraction", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 + "hasNumericalData": 0.95 }, "unit": { - "label": "MolePerSquareMetrePerSecond", - "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", - "@type": "emmo:MolePerSquareMetrePerSecond" + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" } }, { - "label": "maximum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 + "hasNumericalData": 2.1 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { - "label": "minimum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "number_of_discrete_cells_particle_radius", + "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 + "hasNumericalData": 10 }, "unit": { "label": "UnitOne", @@ -828,57 +926,61 @@ } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "specific_capacity", + "@type": "emmo:SpecificCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 632.0 + "hasNumericalData": 180.01966126454545 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "MiliAmpereHourPerGram", + "symbol": "mAh\u00b7g\u207b\u00b9", + "@type": "emmo:MiliAmpereHourPerGram" } - }, + } + ] + }, + "hasBinder": { + "label": "Binder", + "@type": "echem:Binder", + "hasQuantitativeProperty": [ { - "label": "open_circuit_potential", - "@type": "string", + "label": "density", + "@type": "emmo:Density", "value": { - "@type": "emmo:String", - "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", - "argument_list": [ - "c", - "cmax" - ] - } + "@type": "emmo:Numerical", + "hasNumericalData": 1780.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 1400.0 }, "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 0.165 }, "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { @@ -886,7 +988,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 1780.0 }, "unit": { "label": "GramPerCubicMetre", @@ -895,63 +997,76 @@ } }, { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 1400.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 0.165 }, "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { - "label": "reaction_rate_constant", - "@type": "string", + "label": "density", + "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 + "hasNumericalData": 1780.0 }, "unit": { - "label": "MolePerSquareMetrePerSecond", - "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", - "@type": "emmo:MolePerSquareMetrePerSecond" + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { - "label": "maximum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 + "hasNumericalData": 1400.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "minimum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 + "hasNumericalData": 0.165 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" + } + }, + { + "label": "mass_fraction", + "@type": "emmo:MassFraction", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.0 }, "unit": { "label": "UnitOne", @@ -960,57 +1075,61 @@ } }, { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", + "label": "electronic_conductivity", + "@type": "emmo:ElectricConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 632.0 + "hasNumericalData": 100.0 }, "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" + "label": "SiemensPerMetre", + "symbol": "S\u00b7m\u207b\u00b9", + "@type": "emmo:SiemensPerMetre" } - }, + } + ] + }, + "hasConductiveAdditive": { + "label": "Additive", + "@type": "echem:ConductiveAdditive", + "hasQuantitativeProperty": [ { - "label": "open_circuit_potential", - "@type": "string", + "label": "density", + "@type": "emmo:Density", "value": { - "@type": "emmo:String", - "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", - "argument_list": [ - "c", - "cmax" - ] - } + "@type": "emmo:Numerical", + "hasNumericalData": 1800.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" } }, { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 + "hasNumericalData": 300.0 }, "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 + "hasNumericalData": 0.5 }, "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" } }, { @@ -1018,7 +1137,7 @@ "@type": "emmo:Density", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 + "hasNumericalData": 1800.0 }, "unit": { "label": "GramPerCubicMetre", @@ -1027,4800 +1146,201 @@ } }, { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 300.0 }, "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" } }, { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 + "hasNumericalData": 0.5 }, "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - "@type": "emmo:JoulePerMole" - } - }, - { - "label": "reaction_rate_constant", - "@type": "string", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 6.716e-12 - }, - "unit": { - "label": "MolePerSquareMetrePerSecond", - "symbol": "mol\u00b7m\u207b\u00b2\u00b7s\u207b\u00b9", - "@type": "emmo:MolePerSquareMetrePerSecond" - } - }, - { - "label": "maximum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 0.9014 - }, - "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" - } - }, - { - "label": "minimum_lithium_stoichiometry", - "@type": "emmo:StoichiometricNumberOfSubstance", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 0.0279 - }, - "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" - } - }, - { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 632.0 - }, - "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" - } - }, - { - "label": "open_circuit_potential", - "@type": "string", - "value": { - "@type": "emmo:String", - "hasStringData": { - "functionname": "computeOCP_Graphite_SiOx_Chen2020", - "function": "1.9793 * exp(-39.3631*(c/cmax)) + 0.2482 - 0.0909 * tanh(29.8538*((c/cmax) - 0.1234)) - 0.04478 * tanh(14.9159*((c/cmax) - 0.2769)) - 0.0205 * tanh(30.4444*((c/cmax) - 0.6103))", - "argument_list": [ - "c", - "cmax" - ] - } - } - }, - { - "label": "maximum_concentration", - "@type": "echem:MaximumConcentration", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 29583.0 - }, - "unit": { - "label": "MolePerCubicMetre", - "symbol": "mol\u00b7m\u207b\u00b3", - "@type": "emmo:MolePerCubicMetre" - } - }, - { - "label": "volumetric_surface_area", - "@type": "echem:VolumetricSurfaceArea", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 383959.0 - }, - "unit": { - "label": "Metre", - "symbol": "m\u00b2m\u207b\u00b3", - "@type": "emmo:Metre" - } - }, - { - "label": "density", - "@type": "emmo:Density", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 2260.0 - }, - "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" - } - }, - { - "label": "number_of_electrons_transferred", - "@type": "emmo:NumberOfEntities", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 1 - }, - "unit": { - "label": "UnitOne", - "symbol": "1", - "@type": "emmo:UnitOne" - } - }, - { - "label": "activation_energy_of_reaction", - "@type": "emmo:Energy", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 35000.0 - }, - "unit": { - "label": "JoulePerMole", - "symbol": "J\u00b7mol\u207b\u00b9\u00b7", - 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"symbol": "1", - "@type": "emmo:UnitOne" - } + "@type": "emmo:Numerical", + "hasNumericalData": 1800.0 + }, + "unit": { + "label": "GramPerCubicMetre", + "symbol": "kg\u00b7m\u207b\u00b3", + "@type": "emmo:GramPerCubicMetre" + } + }, + { + "label": "specific_heat_capacity", + "@type": "emmo:SpecificHeatCapacity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 300.0 + }, + "unit": { + "label": "JoulePerKiloGramKelvin", + "symbol": "J\u00b7kg\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:JoulePerKiloGramKelvin" + } + }, + { + "label": "thermal_conductivity", + "@type": "emmo:ThermalConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.5 + }, + "unit": { + "label": "WattPerMetreKelvin", + "symbol": "W\u00b7m\u207b\u00b9\u00b7K\u207b\u00b9", + "@type": "emmo:WattPerMetreKelvin" + } + }, + { + "label": "mass_fraction", + "@type": "emmo:MassFraction", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.05 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "electronic_conductivity", + "@type": "emmo:ElectricConductivity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 100.0 + }, + "unit": { + "label": "SiemensPerMetre", + "symbol": "S\u00b7m\u207b\u00b9", + "@type": "emmo:SiemensPerMetre" + } + } + ] }, + "hasPositiveElectrode": { + "label": "Positive electrode properties", + "@type": "echem:PositiveElectrode", + "hasQuantitativeProperty": [ + { + "label": "coating_thickness", + "@type": "emmo:Thickness", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 76.0 + }, + "unit": { + "label": "MicroMetre", + "symbol": "\u03bcm", + "@type": "emmo:MicroMetre" + } + }, + { + "label": "coating_porosity", + "@type": "emmo:Porosity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 0.32 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "mass_loading", + "@type": "emmo:MassLoading", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 24.767639999999993 + }, + "unit": { + "label": "MiliGramPerCubicCentiMeter", + "symbol": "mg\u00b7cm\u207b\u00b2", + "@type": "emmo:MiliGramPerCubicCentiMeter" + } + }, + { + "label": "bruggeman_coefficient", + "@type": "string", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1.5 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "current_collector_thickness", + "@type": "emmo:Thickness", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 15.0 + }, + "unit": { + "label": "MicroMetre", + "symbol": "\u03bcm", + "@type": "emmo:MicroMetre" + } + }, + { + "label": "number_of_discrete_cells_electrode", + "@type": "emmo:NumberOfEntities", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 20 + }, + "unit": { + "label": "UnitOne", + "symbol": "1", + "@type": "emmo:UnitOne" + } + }, + { + "label": "electrode_capacity", + "@type": "emmo:Capacity", + "value": { + "@type": "emmo:Numerical", + "hasNumericalData": 1143.646844840846 + }, + "unit": { + "label": "MiliAmpereHour", + "symbol": "mAh", + "@type": "emmo:MiliAmpereHour" + } + } + ] + } + } + }, + "hasElectrolyte": { + "label": "Electrolyte materials", + "@type": "echem:Electrolyte", + "hasQuantitativeProperty": [ { "label": "specific_heat_capacity", "@type": "emmo:SpecificHeatCapacity", @@ -5866,7 +1386,6 @@ "value": { "@type": "emmo:String", "hasStringData": { - "functionname": "computeElectrolyteConductivity_Chen2020", "function": "0.1297*(c/1000)^3 - 2.51*(c/1000)^(1.5) + 3.329*(c/1000)", "argument_list": [ "c" @@ -5880,7 +1399,6 @@ "value": { "@type": "emmo:String", "hasStringData": { - "functionname": "computeDiffusionCoefficient_Chen2020", "function": "8.794*10^(-11)*(c/1000)^2 - 3.972*10^(-10)*(c/1000) + 4.862*10^(-10)", "argument_list": [ "c" @@ -5988,84 +1506,6 @@ "label": "Separator materials", "@type": "echem:Separator", "hasQuantitativeProperty": [ - { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 1692.0 - }, - "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9.K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" - } - }, - { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 0.334 - }, - "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9.K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" - } - }, - { - "label": "density", - "@type": "emmo:Density", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 946.0 - }, - "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" - } - }, - { - "label": "specific_heat_capacity", - "@type": "emmo:SpecificHeatCapacity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 1692.0 - }, - "unit": { - "label": "JoulePerKiloGramKelvin", - "symbol": "J\u00b7kg\u207b\u00b9.K\u207b\u00b9", - "@type": "emmo:JoulePerKiloGramKelvin" - } - }, - { - "label": "thermal_conductivity", - "@type": "emmo:ThermalConductivity", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 0.334 - }, - "unit": { - "label": "WattPerMetreKelvin", - "symbol": "W\u00b7m\u207b\u00b9.K\u207b\u00b9", - "@type": "emmo:WattPerMetreKelvin" - } - }, - { - "label": "density", - "@type": "emmo:Density", - "value": { - "@type": "emmo:Numerical", - "hasNumericalData": 946.0 - }, - "unit": { - "label": "GramPerCubicMetre", - "symbol": "kg\u00b7m\u207b\u00b3", - "@type": "emmo:GramPerCubicMetre" - } - }, { "label": "specific_heat_capacity", "@type": "emmo:SpecificHeatCapacity", @@ -6233,7 +1673,7 @@ "@type": "emmo:N/PRatio", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1.07 + "hasNumericalData": 1.05 }, "unit": { "label": "UnitOne", @@ -6246,7 +1686,7 @@ "@type": "emmo:CellMass", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 31.7796972032 + "hasNumericalData": 31.965340304 }, "unit": { "label": "Gram", @@ -6259,7 +1699,7 @@ "@type": null, "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1047.6223333812661 + "hasNumericalData": 1143.646844840846 }, "unit": { "label": "AmpereHour", @@ -6383,7 +1823,7 @@ "@type": "emmo:NumberOfEntities", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 1 + "hasNumericalData": 5 }, "unit": { "label": "UnitOne", @@ -6417,13 +1857,6 @@ "@type": "emmo:UnitOne" } }, - { - "label": "protocol_name", - "value": { - "@type": "emmo:String", - "hasStringData": "CCCV" - } - }, { "label": "lower_cutoff_voltage", "@type": "string", @@ -6442,7 +1875,7 @@ "@type": "string", "value": { "@type": "emmo:Numerical", - "hasNumericalData": 4.1 + "hasNumericalData": 3.6 }, "unit": { "label": "Volt", @@ -6450,6 +1883,13 @@ "@type": "emmo:Volt" } }, + { + "label": "protocol_name", + "value": { + "@type": "emmo:String", + "hasStringData": "CCCV" + } + }, { "label": "d_idt_limit", "@type": "string", diff --git a/streamlit/output_files/battmo_results.hdf5 b/streamlit/output_files/battmo_results.hdf5 index 93999d2..5c4e516 100644 Binary files a/streamlit/output_files/battmo_results.hdf5 and b/streamlit/output_files/battmo_results.hdf5 differ diff --git a/streamlit/output_files/calculated_values.json b/streamlit/output_files/calculated_values.json index 8f51883..462932c 100644 --- a/streamlit/output_files/calculated_values.json +++ b/streamlit/output_files/calculated_values.json @@ -1,15 +1,15 @@ { "calculatedParameters": { "effective_density": { - "negative_electrode": 1770.4, - "positive_electrode": 3151.12 + "negative_electrode": 1789.6000000000001, + "positive_electrode": 3258.8999999999996 }, "mass_loadings": { - "negative_electrode": 15.0484, - "positive_electrode": 23.948511999999994 + "negative_electrode": 15.211599999999999, + "positive_electrode": 24.767639999999993 }, "cell": { - "mass": 28.8335340992 + "mass": 31.965340304 } } } \ No newline at end of file diff --git a/streamlit/output_files/indicator_values.json b/streamlit/output_files/indicator_values.json index 0441fdc..508a0c1 100644 --- a/streamlit/output_files/indicator_values.json +++ b/streamlit/output_files/indicator_values.json @@ -1,7 +1,7 @@ { "Cell": { "cellMass": { - "value": 28.8335340992, + "value": 28.855501472, "unit": "g" }, "roundTripEfficiency": { @@ -17,17 +17,17 @@ "unit": "1" }, "nominalCellCapacity": { - "value": 770.6855442945417, + "value": 806.0527357211823, "unit": "mAh" }, "NPRatio": { - "value": 1.45, + "value": 1.48, "unit": "1" } }, "NegativeElectrode": { "massLoading": { - "value": 15.0484, + "value": 15.211599999999999, "unit": "mg\u00b7cm\u207b\u00b2" }, "thickness": { @@ -39,7 +39,7 @@ "unit": "1" }, "specificCapacity": { - "value": 1120.5836528712066, + "value": 1195.666189636614, "unit": "mAh" }, "ActiveMaterial": { @@ -51,7 +51,7 @@ }, "PositiveElectrode": { "massLoading": { - "value": 7.901871999999998, + "value": 7.829519999999999, "unit": "mg\u00b7cm\u207b\u00b2" }, "thickness": { @@ -63,7 +63,7 @@ "unit": "1" }, "specificCapacity": { - "value": 770.6855442945417, + "value": 806.0527357211823, "unit": "mAh" }, "ActiveMaterial": {