diff --git a/lbh15/_lbh15.py b/lbh15/_lbh15.py index 4adb2ee..f3e3d13 100644 --- a/lbh15/_lbh15.py +++ b/lbh15/_lbh15.py @@ -13,6 +13,7 @@ from typing import List from typing import Tuple from typing import Union +import numpy as np from scipy.constants import atm from scipy.optimize import fsolve from .properties.interface import PropertyInterface @@ -232,6 +233,8 @@ def check_temperature(self, T: float) -> Tuple[bool, str]: to the temperature check """ # Manage acceptable value + if np.isnan(T): + return True, "" if self.T_m0 < T < self.T_b0: return True, "" # Manage value outside the acceptable range @@ -423,6 +426,12 @@ def __compute_T(self, input_value: float, input_property: str) -> float: f"{input_property}! The temperature " "value can not be computed!") + # Check if the correlation is constant + if self.__properties[input_property].is_constant(): + raise ValueError(f"The property {input_property} is " + "constant. The temperature value " + "can not be computed !") + def function_to_solve(T: float, target: float) -> float: return function_of_T(T, self.__p) - target @@ -442,7 +451,9 @@ def function_to_solve(T: float, target: float) -> float: index = (self._roots_to_use[input_property] if input_property in self._roots_to_use else 0) res, _, ier, msg = fsolve(function_to_solve, - x0=[self._guess, 3*self._guess], + x0=[k*self._guess for k in + self.__properties[input_property] + .guess_helper(input_value)], args=(input_value), xtol=1e-10, full_output=True) # Raise an exception in case the solver did not converge diff --git a/lbh15/lbe.py b/lbh15/lbe.py index f477d21..8c47dba 100644 --- a/lbh15/lbe.py +++ b/lbh15/lbe.py @@ -85,7 +85,8 @@ class LBE(LiquidMetalInterface): 'gamma_Po': 'ohno2006', 'P_PbI2': 'knacke1991', 'K_PbI2': 'knacke1991', 'gamma_Cs': 'lbh15'} _correlations_to_use: Dict[str, str] = copy.deepcopy(_default_corr_to_use) - _roots_to_use: Dict[str, int] = {'cp': 0} + _roots_to_use: Dict[str, int] = {'cp': 0, 'P_PbI2': 0, 'K_PbI2': 0, + 'K_Cs': 0} _custom_properties_path: Dict[str, List[str]] = {} _available_properties_dict: Dict[str, PropertyInterface] = {} _available_correlations_dict: Dict[str, List[str]] = {} diff --git a/lbh15/lead.py b/lbh15/lead.py index 9fc2839..d838aa1 100644 --- a/lbh15/lead.py +++ b/lbh15/lead.py @@ -95,7 +95,8 @@ class Lead(LiquidMetalInterface): 'lim_cr': "gosse2014", 'P_PbI2': 'knacke1991', 'K_PbI2': 'knacke1991'} _correlations_to_use: Dict[str, str] = copy.deepcopy(_default_corr_to_use) - _roots_to_use: Dict[str, int] = {'cp': 0} + _roots_to_use: Dict[str, int] = {'cp': 0, 'P_PbI2': 0, 'K_PbI2': 0, + 'K_PbCs': 1, 'P_PbCs': 1} _custom_properties_path: Dict[str, List[str]] = {} _available_properties_dict: Dict[str, PropertyInterface] = {} _available_correlations_dict: Dict[str, List[str]] = {} diff --git a/lbh15/properties/bismuth_properties.py b/lbh15/properties/bismuth_properties.py index f424062..4962427 100644 --- a/lbh15/properties/bismuth_properties.py +++ b/lbh15/properties/bismuth_properties.py @@ -382,6 +382,24 @@ def correlation(self, T: float, p: float = atm, """ return 118.2 + 5.934e-3*T + 7.183e6/T/T + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the specific heat capacity in :math:`[J/(kg \\cdot K)]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + return [1, 3] + @property def correlation_name(self) -> str: """ @@ -607,3 +625,4 @@ def description(self) -> str: str : Thermal conductivity description """ return f"Liquid bismuth {self.long_name}" + \ No newline at end of file diff --git a/lbh15/properties/bismuth_thermochemical_properties/bismuth_contamination.py b/lbh15/properties/bismuth_thermochemical_properties/bismuth_contamination.py index c060c50..17dea75 100644 --- a/lbh15/properties/bismuth_thermochemical_properties/bismuth_contamination.py +++ b/lbh15/properties/bismuth_thermochemical_properties/bismuth_contamination.py @@ -201,7 +201,7 @@ def range(self) -> List[float]: List[float] : Temperature validity range of the BiI3 Iodide vapour pressure correlation function """ - return [682.0, T_b0] + return [T_m0, T_b0] class BismuthCaesiumActivityCoefficientGverdtsiteli1984(PropertyInterface): @@ -234,6 +234,17 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, -2.5) + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ diff --git a/lbh15/properties/interface.py b/lbh15/properties/interface.py index 92e16ff..7be5377 100644 --- a/lbh15/properties/interface.py +++ b/lbh15/properties/interface.py @@ -108,6 +108,35 @@ def initialization_helper(self, """ return None + def guess_helper(self, + property_value: float) -> Union[List[float], None]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the property + + Returns + ------- + None + """ + return None + + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return False + def info(self, T: float, p: float = atm, print_info: bool = True, n_tab: int = 0) -> Union[None, str]: """ diff --git a/lbh15/properties/lbe_properties.py b/lbh15/properties/lbe_properties.py index 59ddbc4..13120d7 100644 --- a/lbh15/properties/lbe_properties.py +++ b/lbh15/properties/lbe_properties.py @@ -371,6 +371,24 @@ def correlation(self, T: float, p: float = atm, """ return 164.8 - T * (3.94e-2 - 1.25e-5 * T) - 4.56e5 / T / T + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the specific heat capacity in :math:`[J/(kg \\cdot K)]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + return [1, 3] + @property def correlation_name(self) -> str: """ diff --git a/lbh15/properties/lbe_thermochemical_properties/lbe_contamination.py b/lbh15/properties/lbe_thermochemical_properties/lbe_contamination.py index fb5657c..c82375c 100644 --- a/lbh15/properties/lbe_thermochemical_properties/lbe_contamination.py +++ b/lbh15/properties/lbe_thermochemical_properties/lbe_contamination.py @@ -1,20 +1,12 @@ """Module with the definition of some coumpounds properties for contamination assessment""" -from typing import List +from typing import List, Union import numpy as np from scipy.constants import atm from ..interface import PropertyInterface from ..._decorators import range_warning from ..._commons import LBE_MELTING_TEMPERATURE as T_m0 from ..._commons import LBE_BOILING_TEMPERATURE as T_b0 -from ..lead_thermochemical_properties.lead_contamination \ - import LeadIodineVapourPressureKonings1996 -from ..lead_thermochemical_properties.lead_contamination \ - import LeadIodineVapourPressureKnacke1991 -from ..lead_thermochemical_properties.lead_contamination \ - import LeadCaesiumActivityCoefficient -from ..lead_thermochemical_properties.lead_contamination \ - import LeadCaesiumHenryConstantYamshchikov2001 class LBEPoloniumHenryConstantInterface(PropertyInterface): @@ -74,6 +66,26 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, - 8348 / T + 10.5357) + def initialization_helper(self, + property_value: float) -> Union[None, float]: + """ + Returns the temperature guess value according to the value + of Henry constant of Polonium in liquid LBE. + It is used by the root finder algorithm. + + Parameters + ---------- + property_value : float + Polonium Henry constant value in :math:`[Pa]` + + Returns + ------- + float + Temperature guess value in :math:`[K]` + """ + if property_value > 235: + return 1200 + @property def name(self) -> str: """ @@ -369,6 +381,17 @@ def correlation(self, T: float, p: float = atm, """ return 2 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -505,6 +528,17 @@ def correlation(self, T: float, p: float = atm, """ return 4 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -573,6 +607,26 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, - 9463 / T - 0.892 * np.log(T) + 13.264) + def initialization_helper(self, + property_value: float) -> Union[None, float]: + """ + Returns the temperature guess value according to the value + of Henry constant of Thallium in liquid LBE. + It is used by the root finder algorithm. + + Parameters + ---------- + property_value : float + Thallium Henry constant value in :math:`[Pa]` + + Returns + ------- + float + Temperature guess value in :math:`[K]` + """ + if property_value > 0.02: + return 1200 + @property def name(self) -> str: """ @@ -641,6 +695,17 @@ def correlation(self, T: float, p: float = atm, """ return 0.8 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -741,7 +806,7 @@ def correlation(self, T: float, p: float = atm, float: pressure in :math:`[Pa]` """ - return LeadIodineVapourPressureKonings1996().correlation(T, p) + return np.power(10, - 8691 / T + 13.814) @property def correlation_name(self) -> str: @@ -787,7 +852,37 @@ def correlation(self, T: float, p: float = atm, float: pressure in :math:`[Pa]` """ - return LeadIodineVapourPressureKnacke1991().correlation(T, p) + return np.power(10, - 9087 / T - 6.16 * np.log(T) + 31.897) + + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + if property_value > 3.5e-20: + return [1.14, 1.65] + if property_value < 2e-22: + return [0.70, 1] + return [1, 1] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise. + """ + return False @property def correlation_name(self) -> str: @@ -835,6 +930,17 @@ def correlation(self, T: float, p: float = atm, """ return 1 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -982,6 +1088,36 @@ def correlation(self, T: float, p: float = atm, """ return LBEIodineVapourPressureKnacke1991().correlation(T, p) + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + if property_value > 3.5e-20: + return [1.14, 1.65] + if property_value < 2e-22: + return [0.70, 1] + return [1, 1] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise. + """ + return False + @property def correlation_name(self) -> str: """ @@ -1028,6 +1164,26 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, - 10407 / T + 14.56) + def initialization_helper(self, + property_value: float) -> Union[None, float]: + """ + Returns the temperature guess value according to the value + of Henry constant of Iodine in liquid LBE. + It is used by the root finder algorithm. + + Parameters + ---------- + property_value : float + Iodine Henry constant value in :math:`[Pa]` + + Returns + ------- + float + Temperature guess value in :math:`[K]` + """ + if property_value > 1.8e+5: + return 1500 + @property def name(self) -> str: """ @@ -1093,7 +1249,36 @@ def correlation(self, T: float, p: float = atm, float: Henry constant in :math:`[Pa]` """ - return LeadCaesiumHenryConstantYamshchikov2001().correlation(T, p) + return np.power(10, - 4980 / T - 9.323 * np.log(T) + 0.004473 * T + - 8.684 * 10**(-7) * np.power(T, 2) + 33.07) + + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + if property_value > 2.3e-34: + return [0.5, 1] + return [1, 1] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise + """ + return False @property def name(self) -> str: @@ -1195,7 +1380,18 @@ def correlation(self, T: float, p: float = atm, float: activity coefficient in :math:`[-]` """ - return LeadCaesiumActivityCoefficient().correlation(T, p) + return np.power(10, -1.5) + + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True @property def range(self) -> List[float]: @@ -1253,7 +1449,7 @@ def range(self) -> List[float]: return [723.0, 1023.0] -class LBERubidiumVapourPressureInterfaceLandolt1960(PropertyInterface): +class LBERubidiumVapourPressureLandolt1960(PropertyInterface): """ Liquid LBE *Rubidium vapour pressure* property class implementing the correlation by *landolt1960*. @@ -1283,6 +1479,26 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, - 4588 / T - 1.45 * np.log(T) + 14.110) + def initialization_helper(self, + property_value: float) -> Union[None, float]: + """ + Returns the temperature guess value according to the value + of vapoure pressure of Rubidium in liquid LBE. + It is used by the root finder algorithm. + + Parameters + ---------- + property_value : float + Rubidium vapour pressure value in :math:`[Pa]` + + Returns + ------- + float + Temperature guess value in :math:`[K]` + """ + if property_value > 0.1: + return 1900 + @property def name(self) -> str: """ @@ -1358,6 +1574,17 @@ def correlation(self, T: float, p: float = atm, """ return 0.02 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -1424,10 +1651,30 @@ def correlation(self, T: float, p: float = atm, float: Henry constant in :math:`[Pa]` """ - return LBERubidiumVapourPressureInterfaceLandolt1960()\ + return LBERubidiumVapourPressureLandolt1960()\ .correlation(T, p) * LBERubidiumActivityCoefficient()\ .correlation(T, p) + def initialization_helper(self, + property_value: float) -> Union[None, float]: + """ + Returns the temperature guess value according to the value + of Henry constant of Rubidium in liquid LBE. + It is used by the root finder algorithm. + + Parameters + ---------- + property_value : float + Rubidium Henry constant value in :math:`[Pa]` + + Returns + ------- + float + Temperature guess value in :math:`[K]` + """ + if property_value > 0.1: + return 1900 + @property def name(self) -> str: """ diff --git a/lbh15/properties/lead_properties.py b/lbh15/properties/lead_properties.py index 637a247..b9097db 100644 --- a/lbh15/properties/lead_properties.py +++ b/lbh15/properties/lead_properties.py @@ -391,6 +391,24 @@ def correlation(self, T: float, p: float = atm, """ return 176.2 - T * (4.923e-2 - 1.544e-5 * T) - 1.524e6 / T / T + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the specific heat capacity in :math:`[J/(kg \\cdot K)]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + return [1, 3] + @property def correlation_name(self) -> str: """ @@ -445,6 +463,24 @@ def correlation(self, T: float, p: float = atm, return 175.1 - T * (4.961e-2 - T * (1.985e-5 - 2.099e-9 * T))\ - 1.524e6 / T / T + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the specific heat capacity in :math:`[J/(kg \\cdot K)]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + return [1, 3] + @property def correlation_name(self) -> str: """ diff --git a/lbh15/properties/lead_thermochemical_properties/lead_contamination.py b/lbh15/properties/lead_thermochemical_properties/lead_contamination.py index c16e5c6..bf04f13 100644 --- a/lbh15/properties/lead_thermochemical_properties/lead_contamination.py +++ b/lbh15/properties/lead_thermochemical_properties/lead_contamination.py @@ -65,7 +65,7 @@ def long_name(self) -> str: """ str : PbPo Polonium compound vapour pressure long name """ - return "Vapour pressure of PbPo compound in pure lead" + return "Vapour pressure of PbPo compound" @property def description(self) -> str: @@ -113,6 +113,17 @@ def correlation(self, T: float, p: float = atm, """ return 1 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -226,7 +237,7 @@ def range(self) -> List[float]: class LeadIodineVapourPressureInterface(PropertyInterface): """ - Liquid lead *PbI2 Iodine compound vapour pressure* + Liquid lead *PbI2 Iodine compound vapour pressure* abstract class. """ @property @@ -334,6 +345,32 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, - 9087 / T - 6.16 * np.log(T) + 31.897) + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + return [1.14, 1.85] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise. + """ + return False + @property def correlation_name(self) -> str: """ @@ -380,6 +417,17 @@ def correlation(self, T: float, p: float = atm, """ return 1 + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -527,6 +575,32 @@ def correlation(self, T: float, p: float = atm, """ return LeadIodineVapourPressureKnacke1991().correlation(T, p) + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + return [1.14, 1.85] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise. + """ + return False + @property def correlation_name(self) -> str: """ @@ -572,7 +646,35 @@ def correlation(self, T: float, p: float = atm, Henry constant in :math:`[Pa]` """ return np.power(10, - 4980 / T - 9.323 * np.log(T) + 0.004473 * T - - 8.684 * 10**(-7) * T**(2) + 33.07) + - 8.684 * 10**(-7) * np.power(T, 2) + 33.07) + + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + if property_value > 3.1e-33: + return [0.85, 1.2] + return [1, 1] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise + """ + return False @property def name(self) -> str: @@ -648,6 +750,17 @@ def correlation(self, T: float, p: float = atm, """ return np.power(10, -1.5) + def is_constant(self) -> bool: + """ + Returns True if the correlation returns a constant value, + False otherwise. + + Returns + ------- + bool + """ + return True + @property def name(self) -> str: """ @@ -718,6 +831,34 @@ def correlation(self, T: float, p: float = atm, return LeadCaesiumHenryConstantYamshchikov2001().correlation(T, p) /\ LeadCaesiumActivityCoefficient().correlation(T, p) + def guess_helper(self, property_value: float) -> List[float]: + """ + Returns the coefficient values applied to the temperature initial + guess if the correlation is non injective. The return type is `None` + if the correlation is injective. + + Parameters + ---------- + property_value : float + value of the pressure in :math:`[Pa]` + + Returns + ------- + List[float]: + Temperature initial guess' coefficients + """ + if property_value > 3.1e-33: + return [0.85, 1.2] + return [1, 1] + + @property + def is_injective(self) -> bool: + """ + bool : `True` if the correlation is injective, + `False` otherwise + """ + return False + @property def name(self) -> str: """ diff --git a/tests/properties_bounds.json b/tests/properties_bounds.json index 769f15f..3c78fb6 100644 --- a/tests/properties_bounds.json +++ b/tests/properties_bounds.json @@ -1,752 +1,968 @@ { "alpha_lbh15_Liquid_lead_thermal_expansion_coefficient": { - "min": 0.000119884, - "T_at_min": 600.600016251, - "max": 0.0001444878, - "T_at_max": 2020.9999611359 + "min": 0.000119883952568, + "T_at_min": 600.6000162510092, + "max": 0.00014448778997, + "T_at_max": 2020.9999611359272 }, 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}, "lim_ni_gosse2014_Oxygen_concentration_lower_limit_times_nickel_concentration_in_lbe": { - "min": 3.868e-07, - "T_at_min": 673.0000145852, - "max": 0.0007252655, - "T_at_max": 999.9999743571 + "min": 3.86751239e-07, + "T_at_min": 673.0000145852309, + "max": 0.000725265522698, + "T_at_max": 999.9999743570503 }, "lim_ni_martinelli2010_Oxygen_concentration_lower_limit_times_nickel_concentration_in_lbe": { - "min": 4.216e-07, - "T_at_min": 673.0000198925, - "max": 0.0006568966, - "T_at_max": 999.9999743571 + "min": 4.21633926e-07, + "T_at_min": 673.00001989251, + "max": 0.000656896628098, + "T_at_max": 999.9999743570503 }, "lim_al_sat_lbh15_Oxygen_concentration_lower_limit_for_aluminium_at_its_saturation_concentration_in_liquid_lbe": { "min": 0.0, - "T_at_min": 673.0000160986, + "T_at_min": 673.0000160986198, "max": 0.0, - "T_at_max": 999.9999743571 + "T_at_max": 999.9999743570503 }, "lim_cr_sat_lbh15_Oxygen_concentration_lower_limit_for_chromium_at_its_saturation_concentration_in_lbe": { "min": 0.0, - "T_at_min": 673.0000111399, - "max": 0.0, - "T_at_max": 999.9999743571 + "T_at_min": 673.000011139931, + "max": 4.645e-12, + "T_at_max": 999.9999743570503 }, "lim_fe_sat_lbh15_Oxygen_concentration_lower_limit_foriron_at_its_saturation_concentration_in_liquid_lbe": { - "min": 1e-10, - "T_at_min": 673.0000161601, - "max": 3.895e-07, - "T_at_max": 999.9999743571 + "min": 1.24733e-10, + "T_at_min": 673.0000161601129, + "max": 3.89542412e-07, + "T_at_max": 999.9999743570503 }, "lim_ni_sat_lbh15_Oxygen_concentration_lower_limit_for_nickel_at_its_saturation_concentration_in_liquid_lbe": { - "min": 4.222e-07, - "T_at_min": 673.0000190285, - "max": 0.0001338126, - "T_at_max": 999.9999743571 + "min": 4.22211189e-07, + "T_at_min": 673.0000190284652, + "max": 0.000133812615186, + "T_at_max": 999.9999743570503 }, "lim_si_sat_lbh15_Oxygen_concentration_lower_limit_for_silicon_at_its_saturation_concentration_in_liquid_lbe": { "min": 0.0, - "T_at_min": 673.00001951, + "T_at_min": 673.0000195100106, + "max": 1e-15, + "T_at_max": 999.9999743570503 + }, + "gamma_Cd_lbh15_Activity_coefficient_of_Cadmium_in_liquid_LBE": { + "min": 4, + "T_at_min": 849.4499812085684, + "max": 4, + "T_at_max": 849.4499812085684 + }, + "K_Cd_lbh15_Henry_constant_of_Cadmium_in_liquid_LBE": { + "min": 0.116769555758837, + "T_at_min": 696.5500194006087, + "max": 2.125597851296796, + "T_at_max": 849.4499812085684 + }, + "gamma_Cs_lbh15_Activity_coefficient_of_Caesium_intermetallic_compounds_in_liquid_LBE": { + "min": 0.031622776601684, + "T_at_min": 932.9999772585459, + "max": 0.031622776601684, + "T_at_max": 932.9999772585459 + }, + "gamma_Cs_ohno2006_Activity_coefficient_of_Caesium_intermetallic_compounds_in_liquid_LBE": { + "min": 0.001115249729092, + "T_at_min": 723.0000128017854, + "max": 0.013588973358916, + "T_at_max": 1022.9999771082863 + }, + "K_Cs_lbh15_Henry_constant_of_Caesium_intermettalic_compounds_in_liquid_LBE": { + "min": 0.0, + "T_at_min": 932.9999772585459, + "max": 0.0, + "T_at_max": 708.9085832566972 + }, + "gamma_PbI2_lbh15_Activity_coefficient_of_PbI2_Iodine_compound_in_liquid_LBE": { + "min": 1, + "T_at_min": 1119.9999742661614, + "max": 1, + "T_at_max": 1119.9999742661614 + }, + "K_PbI2_knacke1991_Henry_constant_of_PbI2_Iodine_compound_in_liquid_LBE": { + "min": 0.0, + "T_at_min": 697.0000149129803, + "max": 0.0, + "T_at_max": 1119.9999668288444 + }, + "K_PbI2_konings1996_Henry_constant_of_PbI2_Iodine_compound_in_liquid_LBE": { + "min": 0.067533228223181, + "T_at_min": 580.0000104113557, + "max": 22.123113129382677, + "T_at_max": 696.9999863177507 + }, + "K_I_neuhausen2005_Henry_constant_of_monoatomic_Iodine_in_liquid_LBE": { + "min": 0.493011867536738, + "T_at_min": 700.0000108606505, + "max": 185368.2888892461, + "T_at_max": 1119.9999670641012 + }, + "P_PbI2_knacke1991_Vapour_pressure_of_PbI2_Iodine_compound_in_liquid_LBE": { + "min": 0.0, + "T_at_min": 697.0000149129803, "max": 0.0, - "T_at_max": 999.9999743571 + "T_at_max": 1119.9999668288444 + }, + "P_PbI2_konings1996_Vapour_pressure_of_PbI2_Iodine_compound_in_liquid_LBE": { + "min": 0.067533228223181, + "T_at_min": 580.0000104113557, + "max": 22.123113129382677, + "T_at_max": 696.9999863177507 + }, + "gamma_Hg_lbh15_Activity_coefficient_of_Mercury_in_liquid_LBE": { + "min": 2, + "T_at_min": 679.4499805993913, + "max": 2, + "T_at_max": 679.4499805993913 + }, + "K_Hg_lbh15_Henry_constant_of_Mercury_in_liquid_LBE": { + "min": 21.302226984927948, + "T_at_min": 526.5500115905764, + "max": 343.9970060126639, + "T_at_max": 679.4499805993913 + }, + "gamma_Po_lbh15_Activity_coefficient_of_elemental_Polonium_in_liquid_LBE": { + "min": 0.02486674251805, + "T_at_min": 913.0000266457018, + "max": 0.058943550578041, + "T_at_max": 1122.9999735431632 + }, + "gamma_Po_ohno2006_Activity_coefficient_of_elemental_Polonium_in_liquid_LBE": { + "min": 0.001139908769776, + "T_at_min": 723.0000195401814, + "max": 0.005796294494951, + "T_at_max": 876.9999813913673 + }, + "K_PbPo_buongiorno2003_Henry_constant_of_Polonium_in_liquid_LBE": { + "min": 0.017761263998555, + "T_at_min": 665.00001207123, + "max": 1.620675371058366, + "T_at_max": 822.9999799522814 + }, + "K_Po_ohno2006_Henry_constant_of_Polonium_in_liquid_LBE": { + "min": 0.097581051801276, + "T_at_min": 723.0000132379278, + "max": 237.34878447359293, + "T_at_max": 1022.9999771082863 + }, + "gamma_Rb_lbh15_Activity_coefficient_of_Rubidium_in_liquid_LBE": { + "min": 0.02, + "T_at_min": 949.449982691808, + "max": 0.02, + "T_at_max": 949.449982691808 + }, + "K_Rb_lbh15_Henry_constant_of_Rubidium_in_liquid_LBE": { + "min": 0.000922083892746, + "T_at_min": 796.5500194006087, + "max": 0.004342386323499, + "T_at_max": 949.449982691808 + }, + "P_Rb_landolt1960_Vapour_pressure_of_Rubidium_in_liquid_LBE": { + "min": 0.04610419463728, + "T_at_min": 796.5500194006087, + "max": 0.217119316174944, + "T_at_max": 949.449982691808 + }, + "gamma_Tl_lbh15_Activity_coefficient_of_Thallium_in_liquid_LBE": { + "min": 0.8, + "T_at_min": 849.4499812085684, + "max": 0.8, + "T_at_max": 849.4499812085684 + }, + "K_Tl_lbh15_Henry_constant_of_Thallium_in_liquid_LBE": { + "min": 6.90740783e-07, + "T_at_min": 696.5500153335043, + "max": 0.000128137664579, + "T_at_max": 849.4499812085684 } } \ No newline at end of file diff --git a/tests/test_bismuth_fromX_spanT.py b/tests/test_bismuth_fromX_spanT.py index f547b4f..f0da0f8 100644 --- a/tests/test_bismuth_fromX_spanT.py +++ b/tests/test_bismuth_fromX_spanT.py @@ -84,6 +84,20 @@ def test_init_fromX(self): fromX = Bismuth(**init_dict) self.assertAlmostEqual(bismuthP.T, fromX.T, tol, name+" FAILED") +class BismuthContaminationTester(unittest.TestCase): + + def test_init_fromX(self): + for bismuthP in bismuthPs: + properties = load_prop('lbh15.properties.bismuth_thermochemical_properties.bismuth_contamination') + for prop in properties: + name = prop.name + if prop.is_constant(): + continue + val = getattr(bismuthP, name) + init_dict = {name: val} + fromX = Bismuth(**init_dict) + self.assertAlmostEqual(bismuthP.T, fromX.T, tol, + name+" FAILED") if __name__ == "__main__": unittest.main() diff --git a/tests/test_lbe_fromX_spanT.py b/tests/test_lbe_fromX_spanT.py index e1ab062..b202961 100644 --- a/tests/test_lbe_fromX_spanT.py +++ b/tests/test_lbe_fromX_spanT.py @@ -6,6 +6,7 @@ sys.path.insert(0, os.path.abspath('..')) from lbh15.properties.interface import PropertyInterface from lbh15 import LBE +from lbh15 import lead_contamination from scipy.constants import convert_temperature @@ -15,7 +16,8 @@ def load_prop(module_name): def is_valid(obj): return inspect.isclass(obj) and obj is not PropertyInterface \ and not inspect.isabstract(obj) \ - and issubclass(obj, PropertyInterface) + and issubclass(obj, PropertyInterface) \ + and not obj.__module__.endswith("lead_contamination") for _, obj in inspect.getmembers(sys.modules[module_name], is_valid): propertyObjectList.append(obj()) @@ -29,6 +31,16 @@ def is_valid(obj): for T in Ts: lbePs.append(LBE(T=T)) +# Compute temperature discriminants for P_PbI2 and K_PbI2 root index identification +P_PbI2 = lead_contamination.LeadIodineVapourPressureKnacke1991() +P_PbI2.compute_bounds() +T_change_P_PbI2 = P_PbI2.T_at_max +K_PbI2 = lead_contamination.LeadIodineHenryConstantKnacke1991() +K_PbI2.compute_bounds() +T_change_K_PbI2 = K_PbI2.T_at_max +K_Cs = lead_contamination.LeadCaesiumHenryConstantYamshchikov2001() +K_Cs.compute_bounds() +T_change_K_Cs = K_Cs.T_at_max class LBETester(unittest.TestCase): @@ -97,5 +109,35 @@ def test_init_fromX(self): self.assertAlmostEqual(lbeP.T, fromX.T, tol, name+" FAILED") +class LBEContaminationTester(unittest.TestCase): + + def test_init_fromX(self): + for lbeP in lbePs: + properties = load_prop('lbh15.properties.lbe_thermochemical_properties.lbe_contamination') + for prop in properties: + name = prop.name + if name == 'gamma_Cs' and prop.correlation_name == 'ohno2006': + lbeP.change_correlation_to_use(name, prop.correlation_name) + LBE.set_correlation_to_use(name, prop.correlation_name) + if prop.is_constant(): + continue + if name == 'P_PbI2' and\ + (prop.correlation_name == 'knacke1991'\ + and lbeP.T > T_change_P_PbI2): + LBE.set_root_to_use('P_PbI2', 1) + if name == 'K_PbI2' and\ + (prop.correlation_name == 'knacke1991'\ + and lbeP.T > T_change_K_PbI2): + LBE.set_root_to_use('K_PbI2', 1) + if name == 'K_Cs' and\ + lbeP.T > T_change_K_Cs: + LBE.set_root_to_use('K_Cs', 1) + val = getattr(lbeP, name) + init_dict = {name: val} + fromX = LBE(**init_dict) + self.assertAlmostEqual(lbeP.T, fromX.T, tol, + name+" FAILED") + + if __name__ == "__main__": unittest.main() diff --git a/tests/test_lbh15_bounds.py b/tests/test_lbh15_bounds.py index a3228f5..d3457b8 100644 --- a/tests/test_lbh15_bounds.py +++ b/tests/test_lbh15_bounds.py @@ -441,5 +441,92 @@ def test_T_at_max(self): self.assertAlmostEqual(val, prop.T_at_max, tol, key+" FAILED") +class LeadContaminationTester(unittest.TestCase): + + properties = load_prop('lbh15.properties.lead_thermochemical_properties.lead_contamination') + + def test_min(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "min") + self.assertAlmostEqual(val, prop.min, tol, key+" FAILED") + + def test_T_at_min(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "T_at_min") + self.assertAlmostEqual(val, prop.T_at_min, tol, key+" FAILED") + + def test_max(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "max") + self.assertAlmostEqual(val, prop.max, tol, key+" FAILED") + + def test_T_at_max(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "T_at_max") + self.assertAlmostEqual(val, prop.T_at_max, tol, key+" FAILED") + + +class BismuthContaminationTester(unittest.TestCase): + + properties = load_prop('lbh15.properties.bismuth_thermochemical_properties.bismuth_contamination') + + def test_min(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "min") + self.assertAlmostEqual(val, prop.min, tol, key+" FAILED") + + def test_T_at_min(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "T_at_min") + self.assertAlmostEqual(val, prop.T_at_min, tol, key+" FAILED") + + def test_max(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "max") + self.assertAlmostEqual(val, prop.max, tol, key+" FAILED") + + def test_T_at_max(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "T_at_max") + self.assertAlmostEqual(val, prop.T_at_max, tol, key+" FAILED") + + +class LBEContaminationTester(unittest.TestCase): + + properties = load_prop('lbh15.properties.lbe_thermochemical_properties.lbe_contamination') + + def test_min(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "min") + self.assertAlmostEqual(val, prop.min, tol, key+" FAILED") + + def test_T_at_min(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "T_at_min") + self.assertAlmostEqual(val, prop.T_at_min, tol, key+" FAILED") + + def test_max(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "max") + self.assertAlmostEqual(val, prop.max, tol, key+" FAILED") + + def test_T_at_max(self): + for prop in self.properties: + prop.compute_bounds() + val, key = get_val(prop, "T_at_max") + self.assertAlmostEqual(val, prop.T_at_max, tol, key+" FAILED") + + if __name__ == "__main__": unittest.main() diff --git a/tests/test_lead_fromX_spanT.py b/tests/test_lead_fromX_spanT.py index 68b71b7..15660f8 100644 --- a/tests/test_lead_fromX_spanT.py +++ b/tests/test_lead_fromX_spanT.py @@ -3,10 +3,12 @@ import sys import os import inspect +import numpy as np sys.path.insert(0, os.path.abspath('..')) from lbh15.properties.interface import PropertyInterface from lbh15 import Lead from lbh15 import lead_properties +from lbh15 import lead_contamination from scipy.constants import convert_temperature @@ -30,14 +32,26 @@ def is_valid(obj): for T in Ts: leadPs.append(Lead(T=T)) -# Compute temperature discriminants for cp root index identification +# Compute temperature discriminants for cp, P_PbI2, K_PbI2 +# K_PbCs and P_PbCs root index identification cp_sobolev2011 = lead_properties.cp_sobolev2011() cp_sobolev2011.compute_bounds() T_change_sobolev2011 = cp_sobolev2011.T_at_min cp_gurvich1991 = lead_properties.cp_gurvich1991() cp_gurvich1991.compute_bounds() T_change_gurvich1991 = cp_gurvich1991.T_at_min - +P_PbI2 = lead_contamination.LeadIodineVapourPressureKnacke1991() +P_PbI2.compute_bounds() +T_change_P_PbI2 = P_PbI2.T_at_max +K_PbI2 = lead_contamination.LeadIodineHenryConstantKnacke1991() +K_PbI2.compute_bounds() +T_change_K_PbI2 = K_PbI2.T_at_max +K_PbCs = lead_contamination.LeadCaesiumHenryConstantYamshchikov2001() +K_PbCs.compute_bounds() +T_change_K_PbCs = K_PbCs.T_at_max +P_PbCs = lead_contamination.LeadCaesiumVapourPressure() +P_PbCs.compute_bounds() +T_change_P_PbCs = P_PbCs.T_at_max class LeadTester(unittest.TestCase): @@ -110,6 +124,33 @@ def test_init_fromX(self): fromX = Lead(**init_dict) self.assertAlmostEqual(leadP.T, fromX.T, tol, name+" FAILED") +class LeadContaminationTester(unittest.TestCase): + + def test_init_fromX(self): + for leadP in leadPs: + properties = load_prop('lbh15.properties.lead_thermochemical_properties.lead_contamination') + for prop in properties: + name = prop.name + if prop.is_constant(): + continue + if name == 'P_PbI2' and\ + (prop.correlation_name == 'knacke1991'\ + and leadP.T > T_change_P_PbI2): + Lead.set_root_to_use('P_PbI2', 1) + if name == 'K_PbI2' and\ + (prop.correlation_name == 'knacke1991'\ + and leadP.T > T_change_K_PbI2): + Lead.set_root_to_use('K_PbI2', 1) + if name == 'K_PbCs' and\ + leadP.T > T_change_K_PbCs: + Lead.set_root_to_use('K_PbCs', 0) + if name == 'P_PbCs' and\ + leadP.T > T_change_P_PbCs: + Lead.set_root_to_use('P_PbCs', 0) + val = getattr(leadP, name) + init_dict = {name: val} + fromX = Lead(**init_dict) + self.assertAlmostEqual(leadP.T, fromX.T, tol, name+" FAILED") if __name__ == "__main__": unittest.main()