def list_methods():
''' List methods available for calculating a chemical's acentric
factor, omega '''
methods = []
if (CASRN in _crit_PSRKR4.index
and not np.isnan(_crit_PSRKR4.at[CASRN, 'omega'])):
methods.append('PSRK')
if (CASRN in _crit_PassutDanner.index
and not np.isnan(_crit_PassutDanner.at[CASRN, 'omega'])):
methods.append('PD')
if (CASRN in _crit_Yaws.index
and not np.isnan(_crit_Yaws.at[CASRN, 'omega'])):
methods.append('YAWS')
Tcrit, Pcrit = Tc(CASRN), Pc(CASRN)
if Tcrit and Pcrit:
if Tb(CASRN):
methods.append('LK')
if VaporPressure(CASRN=CASRN).T_dependent_property(Tcrit * 0.7):
# TODO: better integration
methods.append('DEFINITION')
if IgnoreMethods:
for Method in IgnoreMethods:
if Method in methods:
methods.remove(Method)
methods.append('NONE')
return methods
def list_methods():
methods = []
if CASRN in Staveley_data.index and not np.isnan(
Staveley_data.at[CASRN, 'Pt']):
methods.append(STAVELEY)
if Tt(CASRN) and VaporPressure(CASRN=CASRN).T_dependent_property(
T=Tt(CASRN)):
methods.append(DEFINITION)
methods.append(NONE)
return methods
def set_T_sources(self):
# Tempearture and Pressure Denepdence
# Get and choose initial methods
self.VaporPressure = VaporPressure(Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, CASRN=self.CAS)
self.Psat_298 = self.VaporPressure.T_dependent_property(298.15)
self.VolumeLiquid = VolumeLiquid(MW=self.MW, Tb=self.Tb, Tc=self.Tc,
Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega,
dipole=self.dipole, Psat=self.VaporPressure.T_dependent_property, CASRN=self.CAS)
self.Vml_Tb = self.VolumeLiquid.T_dependent_property(self.Tb) if self.Tb else None
self.Vml_Tm = self.VolumeLiquid.T_dependent_property(self.Tm) if self.Tm else None
self.Vml_STP = self.VolumeLiquid.T_dependent_property(298.15)
# set molecular_diameter; depends on Vml_Tb, Vml_Tm
self.molecular_diameter_sources = molecular_diameter(Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, Vm=self.Vml_Tm, Vb=self.Vml_Tb, AvailableMethods=True, CASRN=self.CAS)
self.molecular_diameter_source = self.molecular_diameter_sources[0]
self.molecular_diameter = molecular_diameter(Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, Vm=self.Vml_Tm, Vb=self.Vml_Tb, Method=self.molecular_diameter_source, CASRN=self.CAS)
self.VolumeGas = VolumeGas(MW=self.MW, Tc=self.Tc, Pc=self.Pc, omega=self.omega, dipole=self.dipole, CASRN=self.CAS)
self.VolumeSolid = VolumeSolid(CASRN=self.CAS, MW=self.MW, Tt=self.Tt)
self.HeatCapacityGas = HeatCapacityGas(CASRN=self.CAS, MW=self.MW, similarity_variable=self.similarity_variable)
self.HeatCapacitySolid = HeatCapacitySolid(MW=self.MW, similarity_variable=self.similarity_variable, CASRN=self.CAS)
self.HeatCapacityLiquid = HeatCapacityLiquid(CASRN=self.CAS, MW=self.MW, similarity_variable=self.similarity_variable, Tc=self.Tc, omega=self.omega, Cpgm=self.HeatCapacityGas.T_dependent_property)
self.EnthalpyVaporization = EnthalpyVaporization(CASRN=self.CAS, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, similarity_variable=self.similarity_variable)
self.HvapTbm = self.EnthalpyVaporization.T_dependent_property(self.Tb) if self.Tb else None
self.HvapTb = property_molar_to_mass(self.HvapTbm, self.MW)
self.Hsub_methods = Hsub(T=self.T, P=self.P, MW=self.MW, AvailableMethods=True, CASRN=self.CAS)
self.Hsub_method = self.Hsub_methods[0]
self.ViscosityLiquid = ViscosityLiquid(CASRN=self.CAS, MW=self.MW, Tm=self.Tm, Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, omega=self.omega, Psat=self.VaporPressure.T_dependent_property, Vml=self.VolumeLiquid.T_dependent_property)
vmg_calc = lambda T : self.VolumeGas.TP_dependent_property(T, 101325)
self.ViscosityGas = ViscosityGas(CASRN=self.CAS, MW=self.MW, Tc=self.Tc, Pc=self.Pc, Zc=self.Zc, dipole=self.dipole, Vmg=vmg_calc)
self.ThermalConductivityLiquid = ThermalConductivityLiquid(CASRN=self.CAS, MW=self.MW, Tm=self.Tm, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, Hfus=self.Hfusm)
cvgm_calc = lambda T : self.HeatCapacityGas.T_dependent_property(T) - R
self.ThermalConductivityGas = ThermalConductivityGas(CASRN=self.CAS, MW=self.MW, Tb=self.Tb, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, dipole=self.dipole, Vmg=vmg_calc, Cvgm=cvgm_calc, mug=self.ViscosityGas.T_dependent_property)
self.SurfaceTension = SurfaceTension(CASRN=self.CAS, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, StielPolar=self.StielPolar)
self.Permittivity = Permittivity(CASRN=self.CAS)
self.solubility_parameter_methods = solubility_parameter(T=self.T, Hvapm=self.HvapTbm, Vml=self.Vml_STP, AvailableMethods=True, CASRN=self.CAS)
self.solubility_parameter_method = self.solubility_parameter_methods[0]
def set_T_sources(self):
# Tempearture and Pressure Denepdence
# Get and choose initial methods
self.VaporPressure = VaporPressure(Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, CASRN=self.CAS)
self.Psat_298 = self.VaporPressure.T_dependent_property(298.15)
self.VolumeLiquid = VolumeLiquid(MW=self.MW, Tb=self.Tb, Tc=self.Tc,
Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega,
dipole=self.dipole, Psat=self.Psat, CASRN=self.CAS)
if self.Tb:
self.Vml_Tb = self.VolumeLiquid.T_dependent_property(self.Tb)
else:
self.Vml_Tb = None
if self.Tm:
self.Vml_Tm = self.VolumeLiquid.T_dependent_property(self.Tm)
else:
self.Vml_Tm = None
self.Vml_STP = self.VolumeLiquid.T_dependent_property(298.15)
self.VolumeGas = VolumeGas(MW=self.MW, Tc=self.Tc, Pc=self.Pc, omega=self.omega, dipole=self.dipole, CASRN=self.CAS)
self.VolumeSolid = VolumeSolid(CASRN=self.CAS, MW=self.MW, Tt=self.Tt)
self.HeatCapacitySolid = HeatCapacitySolid(MW=self.MW, similarity_variable=self.similarity_variable, CASRN=self.CAS)
self.HeatCapacityLiquid = HeatCapacityLiquid(CASRN=self.CAS, MW=self.MW, similarity_variable=self.similarity_variable, Tc=self.Tc, omega=self.omega, Cpgm=self.Cpgm)
self.HeatCapacityGas = HeatCapacityGas(CASRN=self.CAS, MW=self.MW, similarity_variable=self.similarity_variable)
self.ViscosityLiquid = ViscosityLiquid(CASRN=self.CAS, MW=self.MW, Tm=self.Tm, Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, omega=self.omega, Psat=self.Psat, Vml=self.Vml)
self.ViscosityGas = ViscosityGas(CASRN=self.CAS, MW=self.MW, Tc=self.Tc, Pc=self.Pc, Zc=self.Zc, dipole=self.dipole, Vmg=self.Vmg)
self.EnthalpyVaporization = EnthalpyVaporization(CASRN=self.CAS, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, similarity_variable=self.similarity_variable)
self.HvapTbm = self.EnthalpyVaporization.T_dependent_property(self.Tb)
self.HvapTb = property_molar_to_mass(self.HvapTbm, self.MW)
self.Hfus_methods = Hfus(T=self.T, P=self.P, MW=self.MW, AvailableMethods=True, CASRN=self.CAS)
self.Hfus_method = self.Hfus_methods[0]
self.Hsub_methods = Hsub(T=self.T, P=self.P, MW=self.MW, AvailableMethods=True, CASRN=self.CAS)
self.Hsub_method = self.Hsub_methods[0]
self.ThermalConductivityLiquid = ThermalConductivityLiquid(CASRN=self.CAS, MW=self.MW, Tm=self.Tm, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, Hfus=self.Hfusm)
self.ThermalConductivityGas = ThermalConductivityGas(CASRN=self.CAS, MW=self.MW, Tb=self.Tb, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, dipole=self.dipole, Vmg=self.Vmg, Cvgm=self.Cvgm, mug=self.mug)
self.SurfaceTension = SurfaceTension(CASRN=self.CAS, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, StielPolar=self.StielPolar)
self.Permittivity = Permittivity(CASRN=self.CAS)
self.solubility_parameter_methods = solubility_parameter(T=self.T, Hvapm=self.Hvapm, Vml=self.Vml, AvailableMethods=True, CASRN=self.CAS)
self.solubility_parameter_method = self.solubility_parameter_methods[0]
def list_methods():
methods = []
if CASRN in _crit_PSRKR4.index and not np.isnan(_crit_PSRKR4.at[CASRN, 'omega']):
methods.append('PSRK')
if CASRN in _crit_PassutDanner.index and not np.isnan(_crit_PassutDanner.at[CASRN, 'omega']):
methods.append('PD')
if CASRN in _crit_Yaws.index and not np.isnan(_crit_Yaws.at[CASRN, 'omega']):
methods.append('YAWS')
Tcrit, Pcrit = Tc(CASRN), Pc(CASRN)
if Tcrit and Pcrit:
if Tb(CASRN):
methods.append('LK')
if VaporPressure(CASRN=CASRN).T_dependent_property(Tcrit*0.7):
methods.append('DEFINITION') # TODO: better integration
if IgnoreMethods:
for Method in IgnoreMethods:
if Method in methods:
methods.remove(Method)
methods.append('NONE')
return methods
def list_methods():
methods = []
if CASRN in CRC_inorganic_data.index and not np.isnan(CRC_inorganic_data.at[CASRN, 'Tb']):
methods.append(CRC_INORG)
if CASRN in CRC_organic_data.index and not np.isnan(CRC_organic_data.at[CASRN, 'Tb']):
methods.append(CRC_ORG)
if CASRN in Yaws_data.index:
methods.append(YAWS)
if PSAT_DEFINITION not in IgnoreMethods:
try:
# For some chemicals, vapor pressure range will exclude Tb
VaporPressure(CASRN=CASRN).solve_prop(101325.)
methods.append(PSAT_DEFINITION)
except: # pragma: no cover
pass
if IgnoreMethods:
for Method in IgnoreMethods:
if Method in methods:
methods.remove(Method)
methods.append(NONE)
return methods
def omega(CASRN,
AvailableMethods=False,
Method=None,
IgnoreMethods=['LK', 'DEFINITION']):
r'''This function handles the retrieval of a chemical's acentric factor,
`omega`, or its calculation from correlations or directly through the
definition of acentric factor if possible. Requires a known boiling point,
critical temperature and pressure for use of the correlations. Requires
accurate vapor pressure data for direct calculation.
Will automatically select a method to use if no Method is provided;
returns None if the data is not available and cannot be calculated.
.. math::
\omega \equiv -\log_{10}\left[\lim_{T/T_c=0.7}(P^{sat}/P_c)\right]-1.0
Examples
--------
>>> omega(CASRN='64-17-5')
0.635
Parameters
----------
CASRN : string
CASRN [-]
Returns
-------
omega : float
Acentric factor of compound
methods : list, only returned if AvailableMethods == True
List of methods which can be used to obtain omega with the given inputs
Other Parameters
----------------
Method : string, optional
The method name to use. Accepted methods are 'PSRK', 'PD', 'YAWS',
'LK', and 'DEFINITION'. All valid values are also held in the list
omega_methods.
AvailableMethods : bool, optional
If True, function will determine which methods can be used to obtain
omega for the desired chemical, and will return methods instead of
omega
IgnoreMethods : list, optional
A list of methods to ignore in obtaining the full list of methods,
useful for for performance reasons and ignoring inaccurate methods
Notes
-----
A total of five sources are available for this function. They are:
* 'PSRK', a compillation of experimental and estimated data published
in the Appendix of [15]_, the fourth revision of the PSRK model.
* 'PD', an older compillation of
data published in (Passut & Danner, 1973) [16]_.
* 'YAWS', a large compillation of data from a
variety of sources; no data points are sourced in the work of [17]_.
* 'LK', a estimation method for hydrocarbons.
* 'DEFINITION', based on the definition of omega as
presented in [1]_, using vapor pressure data.
References
----------
.. [1] Pitzer, K. S., D. Z. Lippmann, R. F. Curl, C. M. Huggins, and
D. E. Petersen: The Volumetric and Thermodynamic Properties of Fluids.
II. Compressibility Factor, Vapor Pressure and Entropy of Vaporization.
J. Am. Chem. Soc., 77: 3433 (1955).
.. [2] Horstmann, Sven, Anna Jabłoniec, Jörg Krafczyk, Kai Fischer, and
Jürgen Gmehling. "PSRK Group Contribution Equation of State:
Comprehensive Revision and Extension IV, Including Critical Constants
and Α-Function Parameters for 1000 Components." Fluid Phase Equilibria
227, no. 2 (January 25, 2005): 157-64. doi:10.1016/j.fluid.2004.11.002.
.. [3] Passut, Charles A., and Ronald P. Danner. "Acentric Factor. A
Valuable Correlating Parameter for the Properties of Hydrocarbons."
Industrial & Engineering Chemistry Process Design and Development 12,
no. 3 (July 1, 1973): 365-68. doi:10.1021/i260047a026.
.. [4] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
'''
def list_methods():
''' List methods available for calculating a chemical's acentric
factor, omega '''
methods = []
if (CASRN in _crit_PSRKR4.index
and not np.isnan(_crit_PSRKR4.at[CASRN, 'omega'])):
methods.append('PSRK')
if (CASRN in _crit_PassutDanner.index
and not np.isnan(_crit_PassutDanner.at[CASRN, 'omega'])):
methods.append('PD')
if (CASRN in _crit_Yaws.index
and not np.isnan(_crit_Yaws.at[CASRN, 'omega'])):
methods.append('YAWS')
Tcrit, Pcrit = Tc(CASRN), Pc(CASRN)
if Tcrit and Pcrit:
if Tb(CASRN):
methods.append('LK')
if VaporPressure(CASRN=CASRN).T_dependent_property(Tcrit * 0.7):
# TODO: better integration
methods.append('DEFINITION')
if IgnoreMethods:
for Method in IgnoreMethods:
if Method in methods:
methods.remove(Method)
methods.append('NONE')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
# This is the calculate, given the method section
if Method == 'PSRK':
_omega = float(_crit_PSRKR4.at[CASRN, 'omega'])
elif Method == 'PD':
_omega = float(_crit_PassutDanner.at[CASRN, 'omega'])
elif Method == 'YAWS':
_omega = float(_crit_Yaws.at[CASRN, 'omega'])
elif Method == 'LK':
_omega = LK_omega(Tb(CASRN), Tc(CASRN), Pc(CASRN))
elif Method == 'DEFINITION':
P = VaporPressure(CASRN=CASRN).T_dependent_property(Tc(CASRN) * 0.7)
_omega = -log10(P / Pc(CASRN)) - 1.0
elif Method == 'NONE':
_omega = None
else:
raise Exception('Failure in in function')
return _omega
def StielPolar(Tc=None,
Pc=None,
omega=None,
CASRN='',
Method=None,
AvailableMethods=False):
r'''This function handles the calculation of a chemical's Stiel Polar
factor, directly through the definition of Stiel-polar factor if possible.
Requires Tc, Pc, acentric factor, and a vapor pressure datum at Tr=0.6.
Will automatically select a method to use if no Method is provided;
returns None if the data is not available and cannot be calculated.
.. math::
x = \log P_r|_{T_r=0.6} + 1.70 \omega + 1.552
Parameters
----------
Tc : float
Critical temperature of fluid [K]
Pc : float
Critical pressure of fluid [Pa]
omega : float
Acentric factor of the fluid [-]
CASRN : string
CASRN [-]
Returns
-------
factor : float
Stiel polar factor of compound
methods : list, only returned if AvailableMethods == True
List of methods which can be used to obtain Stiel polar factor with the
given inputs
Other Parameters
----------------
Method : string, optional
The method name to use. Only 'DEFINITION' is accepted so far.
All valid values are also held in the list Stiel_polar_methods.
AvailableMethods : bool, optional
If True, function will determine which methods can be used to obtain
Stiel-polar factor for the desired chemical, and will return methods
instead of stiel-polar factor
Notes
-----
Only one source is available for this function. It is:
* 'DEFINITION', based on the definition of
Stiel Polar Factor presented in [1]_, using vapor pressure data.
A few points have also been published in [2]_, which may be used for
comparison. Currently this is only used for a surface tension correlation.
Examples
--------
>>> StielPolar(647.3, 22048321.0, 0.344, CASRN='7732-18-5')
0.024581140348734376
References
----------
.. [1] Halm, Roland L., and Leonard I. Stiel. "A Fourth Parameter for the
Vapor Pressure and Entropy of Vaporization of Polar Fluids." AIChE
Journal 13, no. 2 (1967): 351-355. doi:10.1002/aic.690130228.
.. [2] D, Kukoljac Miloš, and Grozdanić Dušan K. "New Values of the
Polarity Factor." Journal of the Serbian Chemical Society 65, no. 12
(January 1, 2000).
http://www.shd.org.rs/JSCS/Vol65/No12-Pdf/JSCS12-07.pdf
'''
def list_methods():
''' List methods available for Stiel's polar factor '''
methods = []
if Tc and Pc and omega:
methods.append('DEFINITION')
methods.append('NONE')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == 'DEFINITION':
P = VaporPressure(CASRN=CASRN).T_dependent_property(Tc * 0.6)
if not P:
factor = None
else:
Pr = P / Pc
factor = log10(Pr) + 1.70 * omega + 1.552
elif Method == 'NONE':
factor = None
else:
raise Exception('Failure in in function')
return factor
def Tb(CASRN='', AvailableMethods=False, Method=None, IgnoreMethods=[PSAT_DEFINITION]):
r'''This function handles the retrieval of a chemical's boiling
point. Lookup is based on CASRNs. Will automatically select a data
source to use if no Method is provided; returns None if the data is not
available.
Prefered sources are 'CRC Physical Constants, organic' for organic
chemicals, and 'CRC Physical Constants, inorganic' for inorganic
chemicals. Function has data for approximately 13000 chemicals.
Parameters
----------
CASRN : string
CASRN [-]
Returns
-------
Tb : float
Boiling temperature, [K]
methods : list, only returned if AvailableMethods == True
List of methods which can be used to obtain Tb with the given inputs
Other Parameters
----------------
Method : string, optional
A string for the method name to use, as defined by constants in
Tb_methods
AvailableMethods : bool, optional
If True, function will determine which methods can be used to obtain
Tb for the desired chemical, and will return methods instead of Tb
IgnoreMethods : list, optional
A list of methods to ignore in obtaining the full list of methods,
useful for for performance reasons and ignoring inaccurate methods
Notes
-----
A total of four methods are available for this function. They are:
* 'CRC_ORG', a compillation of data on organics
as published in [1]_.
* 'CRC_INORG', a compillation of data on
inorganic as published in [1]_.
* 'YAWS', a large compillation of data from a
variety of sources; no data points are sourced in the work of [2]_.
* 'PSAT_DEFINITION', calculation of boiling point from a
vapor pressure calculation. This is normally off by a fraction of a
degree even in the best cases. Listed in IgnoreMethods by default
for performance reasons.
Examples
--------
>>> Tb('7732-18-5')
373.124
References
----------
.. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
.. [2] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
'''
def list_methods():
methods = []
if CASRN in CRC_inorganic_data.index and not np.isnan(CRC_inorganic_data.at[CASRN, 'Tb']):
methods.append(CRC_INORG)
if CASRN in CRC_organic_data.index and not np.isnan(CRC_organic_data.at[CASRN, 'Tb']):
methods.append(CRC_ORG)
if CASRN in Yaws_data.index:
methods.append(YAWS)
if PSAT_DEFINITION not in IgnoreMethods:
try:
# For some chemicals, vapor pressure range will exclude Tb
VaporPressure(CASRN=CASRN).solve_prop(101325.)
methods.append(PSAT_DEFINITION)
except: # pragma: no cover
pass
if IgnoreMethods:
for Method in IgnoreMethods:
if Method in methods:
methods.remove(Method)
methods.append(NONE)
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == CRC_INORG:
_Tb = float(CRC_inorganic_data.at[CASRN, 'Tb'])
elif Method == CRC_ORG:
_Tb = float(CRC_organic_data.at[CASRN, 'Tb'])
elif Method == YAWS:
_Tb = float(Yaws_data.at[CASRN, 'Tb'])
elif Method == PSAT_DEFINITION:
_Tb = VaporPressure(CASRN=CASRN).solve_prop(101325.)
elif Method == NONE:
return None
else:
raise Exception('Failure in in function')
return _Tb
class Chemical(object): # pragma: no cover
'''Class for obtaining properties of chemicals.
Considered somewhat stable, but changes to some mthods are expected.
Default initialization is for 298.15 K, 1 atm.
Goal is for, when a method fails, a warning is printed.
'''
def __init__(self, ID, T=298.15, P=101325):
self.ID = ID
self.P = P
self.T = T
# Identification
self.CAS = CASfromAny(ID)
self.PubChem = PubChem(self.CAS)
self.MW = MW(self.CAS)
self.formula = formula(self.CAS)
self.smiles = smiles(self.CAS)
self.InChI = InChI(self.CAS)
self.InChI_Key = InChI_Key(self.CAS)
self.IUPAC_name = IUPAC_name(self.CAS).lower()
self.name = name(self.CAS).lower()
self.synonyms = [i.lower() for i in synonyms(self.CAS)]
self.set_structure()
self.set_constant_sources()
self.set_constants()
self.set_T_sources()
self.set_T(self.T)
self.set_phase()
def set_structure(self):
try:
self.rdkitmol = Chem.MolFromSmiles(self.smiles)
self.rdkitmol_Hs = Chem.AddHs(self.rdkitmol)
self.atoms = dict(Counter(atom.GetSymbol() for atom in self.rdkitmol_Hs.GetAtoms()))
self.charge = Chem.GetFormalCharge(self.rdkitmol)
self.rings = Chem.Descriptors.RingCount(self.rdkitmol)
self.atom_fractions = atom_fractions(self.atoms)
self.mass_fractions = mass_fractions(self.atoms, self.MW)
self.similarity_variable = similarity_variable(self.atoms, self.MW)
self.Hill = atoms_to_Hill(self.atoms)
except:
self.rdkitmol = None
self.rdkitmol_Hs = None
self.charge = None
self.rings = None
self.atoms = simple_formula_parser(self.formula)
self.atom_fractions = atom_fractions(self.atoms)
self.mass_fractions = mass_fractions(self.atoms, self.MW)
self.similarity_variable = similarity_variable(self.atoms, self.MW)
self.Hill = atoms_to_Hill(self.atoms)
def draw_2d(self):
try:
return Draw.MolToImage(self.rdkitmol)
except:
return 'Rdkit required'
def draw_3d(self):
try:
import py3Dmol
AllChem.EmbedMultipleConfs(self.rdkitmol_Hs)
mb = Chem.MolToMolBlock(self.rdkitmol_Hs)
p = py3Dmol.view(width=300,height=300)
p.addModel(mb,'sdf')
p.setStyle({'stick':{}})
# Styles: stick, line, cross, sphere
p.zoomTo()
p.show()
return p
except:
return 'py3Dmol and rdkit required'
def set_constant_sources(self):
self.Tm_sources = Tm(CASRN=self.CAS, AvailableMethods=True)
self.Tm_source = self.Tm_sources[0]
self.Tb_sources = Tb(CASRN=self.CAS, AvailableMethods=True)
self.Tb_source = self.Tb_sources[0]
# Critical Point
self.Tc_methods = Tc(self.CAS, AvailableMethods=True)
self.Tc_method = self.Tc_methods[0]
self.Pc_methods = Pc(self.CAS, AvailableMethods=True)
self.Pc_method = self.Pc_methods[0]
self.Vc_methods = Vc(self.CAS, AvailableMethods=True)
self.Vc_method = self.Vc_methods[0]
self.omega_methods = omega(CASRN=self.CAS, AvailableMethods=True)
self.omega_method = self.omega_methods[0]
# Triple point
self.Tt_sources = Tt(self.CAS, AvailableMethods=True)
self.Tt_source = self.Tt_sources[0]
self.Pt_sources = Pt(self.CAS, AvailableMethods=True)
self.Pt_source = self.Pt_sources[0]
# Enthalpy
self.Hfus_methods = Hfus(T=self.T, P=self.P, MW=self.MW, AvailableMethods=True, CASRN=self.CAS)
self.Hfus_method = self.Hfus_methods[0]
# Fire Safety Limits
self.Tflash_sources = Tflash(self.CAS, AvailableMethods=True)
self.Tflash_source = self.Tflash_sources[0]
self.Tautoignition_sources = Tautoignition(self.CAS, AvailableMethods=True)
self.Tautoignition_source = self.Tautoignition_sources[0]
# Chemical Exposure Limits
self.TWA_sources = TWA(self.CAS, AvailableMethods=True)
self.TWA_source = self.TWA_sources[0]
self.STEL_sources = STEL(self.CAS, AvailableMethods=True)
self.STEL_source = self.STEL_sources[0]
self.Ceiling_sources = Ceiling(self.CAS, AvailableMethods=True)
self.Ceiling_source = self.Ceiling_sources[0]
self.Skin_sources = Skin(self.CAS, AvailableMethods=True)
self.Skin_source = self.Skin_sources[0]
self.Carcinogen_sources = Carcinogen(self.CAS, AvailableMethods=True)
self.Carcinogen_source = self.Carcinogen_sources[0]
# Chemistry - currently molar
self.Hf_sources = Hf(CASRN=self.CAS, AvailableMethods=True)
self.Hf_source = self.Hf_sources[0]
# Misc
self.dipole_sources = dipole(CASRN=self.CAS, AvailableMethods=True)
self.dipole_source = self.dipole_sources[0]
# Environmental
self.GWP_sources = GWP(CASRN=self.CAS, AvailableMethods=True)
self.GWP_source = self.GWP_sources[0]
self.ODP_sources = ODP(CASRN=self.CAS, AvailableMethods=True)
self.ODP_source = self.ODP_sources[0]
self.logP_sources = logP(CASRN=self.CAS, AvailableMethods=True)
self.logP_source = self.logP_sources[0]
# Legal
self.legal_status_sources = legal_status(CASRN=self.CAS, AvailableMethods=True)
self.legal_status_source = self.legal_status_sources[0]
self.economic_status_sources = economic_status(CASRN=self.CAS, AvailableMethods=True)
self.economic_status_source = self.economic_status_sources[0]
# Analytical
self.RI_sources = refractive_index(CASRN=self.CAS, AvailableMethods=True)
self.RI_source = self.RI_sources[0]
self.conductivity_sources = conductivity(CASRN=self.CAS, AvailableMethods=True)
self.conductivity_source = self.conductivity_sources[0]
def set_constants(self):
self.Tm = Tm(self.CAS, Method=self.Tm_source)
self.Tb = Tb(self.CAS, Method=self.Tb_source)
# Critical Point
self.Tc = Tc(self.CAS, Method=self.Tc_method)
self.Pc = Pc(self.CAS, Method=self.Pc_method)
self.Vc = Vc(self.CAS, Method=self.Vc_method)
self.omega = omega(self.CAS, Method=self.omega_method)
self.StielPolar_methods = StielPolar(Tc=self.Tc, Pc=self.Pc, omega=self.omega, CASRN=self.CAS, AvailableMethods=True)
self.StielPolar_method = self.StielPolar_methods[0]
self.StielPolar = StielPolar(Tc=self.Tc, Pc=self.Pc, omega=self.omega, CASRN=self.CAS, Method=self.StielPolar_method)
self.Zc = Z(self.Tc, self.Pc, self.Vc) if all((self.Tc, self.Pc, self.Vc)) else None
self.rhoC = Vm_to_rho(self.Vc, self.MW) if self.Vc else None
self.rhoCm = 1./self.Vc if self.Vc else None
# Triple point
self.Pt = Pt(self.CAS, Method=self.Pt_source)
self.Tt = Tt(self.CAS, Method=self.Tt_source)
# Enthalpy
self.Hfus = Hfus(T=self.T, P=self.P, MW=self.MW, Method=self.Hfus_method, CASRN=self.CAS)
self.Hfusm = property_mass_to_molar(self.Hfus, self.MW) if self.Hfus else None
# Chemistry
self.Hf = Hf(CASRN=self.CAS, Method=self.Hf_source)
self.Hc = Hcombustion(atoms=self.atoms, Hf=self.Hf)
# Fire Safety Limits
self.Tflash = Tflash(self.CAS, Method=self.Tflash_source)
self.Tautoignition = Tautoignition(self.CAS, Method=self.Tautoignition_source)
self.LFL_sources = LFL(atoms=self.atoms, Hc=self.Hc, CASRN=self.CAS, AvailableMethods=True)
self.LFL_source = self.LFL_sources[0]
self.UFL_sources = UFL(atoms=self.atoms, Hc=self.Hc, CASRN=self.CAS, AvailableMethods=True)
self.UFL_source = self.UFL_sources[0]
self.LFL = LFL(atoms=self.atoms, Hc=self.Hc, CASRN=self.CAS, Method=self.LFL_source)
self.UFL = UFL(atoms=self.atoms, Hc=self.Hc, CASRN=self.CAS, Method=self.UFL_source)
# Chemical Exposure Limits
self.TWA = TWA(self.CAS, Method=self.TWA_source)
self.STEL = STEL(self.CAS, Method=self.STEL_source)
self.Ceiling = Ceiling(self.CAS, Method=self.Ceiling_source)
self.Skin = Skin(self.CAS, Method=self.Skin_source)
self.Carcinogen = Carcinogen(self.CAS, Method=self.Carcinogen_source)
# Misc
self.dipole = dipole(self.CAS, Method=self.dipole_source) # Units of Debye
self.Stockmayer_sources = Stockmayer(Tc=self.Tc, Zc=self.Zc, omega=self.omega, AvailableMethods=True, CASRN=self.CAS)
self.Stockmayer_source = self.Stockmayer_sources[0]
self.Stockmayer = Stockmayer(Tm=self.Tm, Tb=self.Tb, Tc=self.Tc, Zc=self.Zc, omega=self.omega, Method=self.Stockmayer_source, CASRN=self.CAS)
# Environmental
self.GWP = GWP(CASRN=self.CAS, Method=self.GWP_source)
self.ODP = ODP(CASRN=self.CAS, Method=self.ODP_source)
self.logP = logP(CASRN=self.CAS, Method=self.logP_source)
# Legal
self.legal_status = legal_status(self.CAS, Method=self.legal_status_source)
self.economic_status = economic_status(self.CAS, Method=self.economic_status_source)
# Analytical
self.RI, self.RIT = refractive_index(CASRN=self.CAS, Method=self.RI_source)
self.conductivity, self.conductivityT = conductivity(CASRN=self.CAS, Method=self.conductivity_source)
def set_T_sources(self):
# Tempearture and Pressure Denepdence
# Get and choose initial methods
self.VaporPressure = VaporPressure(Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, CASRN=self.CAS)
self.Psat_298 = self.VaporPressure.T_dependent_property(298.15)
self.VolumeLiquid = VolumeLiquid(MW=self.MW, Tb=self.Tb, Tc=self.Tc,
Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega,
dipole=self.dipole, Psat=self.VaporPressure.T_dependent_property, CASRN=self.CAS)
self.Vml_Tb = self.VolumeLiquid.T_dependent_property(self.Tb) if self.Tb else None
self.Vml_Tm = self.VolumeLiquid.T_dependent_property(self.Tm) if self.Tm else None
self.Vml_STP = self.VolumeLiquid.T_dependent_property(298.15)
# set molecular_diameter; depends on Vml_Tb, Vml_Tm
self.molecular_diameter_sources = molecular_diameter(Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, Vm=self.Vml_Tm, Vb=self.Vml_Tb, AvailableMethods=True, CASRN=self.CAS)
self.molecular_diameter_source = self.molecular_diameter_sources[0]
self.molecular_diameter = molecular_diameter(Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, Vm=self.Vml_Tm, Vb=self.Vml_Tb, Method=self.molecular_diameter_source, CASRN=self.CAS)
self.VolumeGas = VolumeGas(MW=self.MW, Tc=self.Tc, Pc=self.Pc, omega=self.omega, dipole=self.dipole, CASRN=self.CAS)
self.VolumeSolid = VolumeSolid(CASRN=self.CAS, MW=self.MW, Tt=self.Tt)
self.HeatCapacityGas = HeatCapacityGas(CASRN=self.CAS, MW=self.MW, similarity_variable=self.similarity_variable)
self.HeatCapacitySolid = HeatCapacitySolid(MW=self.MW, similarity_variable=self.similarity_variable, CASRN=self.CAS)
self.HeatCapacityLiquid = HeatCapacityLiquid(CASRN=self.CAS, MW=self.MW, similarity_variable=self.similarity_variable, Tc=self.Tc, omega=self.omega, Cpgm=self.HeatCapacityGas.T_dependent_property)
self.EnthalpyVaporization = EnthalpyVaporization(CASRN=self.CAS, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, similarity_variable=self.similarity_variable)
self.HvapTbm = self.EnthalpyVaporization.T_dependent_property(self.Tb) if self.Tb else None
self.HvapTb = property_molar_to_mass(self.HvapTbm, self.MW)
self.Hsub_methods = Hsub(T=self.T, P=self.P, MW=self.MW, AvailableMethods=True, CASRN=self.CAS)
self.Hsub_method = self.Hsub_methods[0]
self.ViscosityLiquid = ViscosityLiquid(CASRN=self.CAS, MW=self.MW, Tm=self.Tm, Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, omega=self.omega, Psat=self.VaporPressure.T_dependent_property, Vml=self.VolumeLiquid.T_dependent_property)
vmg_calc = lambda T : self.VolumeGas.TP_dependent_property(T, 101325)
self.ViscosityGas = ViscosityGas(CASRN=self.CAS, MW=self.MW, Tc=self.Tc, Pc=self.Pc, Zc=self.Zc, dipole=self.dipole, Vmg=vmg_calc)
self.ThermalConductivityLiquid = ThermalConductivityLiquid(CASRN=self.CAS, MW=self.MW, Tm=self.Tm, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, omega=self.omega, Hfus=self.Hfusm)
cvgm_calc = lambda T : self.HeatCapacityGas.T_dependent_property(T) - R
self.ThermalConductivityGas = ThermalConductivityGas(CASRN=self.CAS, MW=self.MW, Tb=self.Tb, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, dipole=self.dipole, Vmg=vmg_calc, Cvgm=cvgm_calc, mug=self.ViscosityGas.T_dependent_property)
self.SurfaceTension = SurfaceTension(CASRN=self.CAS, Tb=self.Tb, Tc=self.Tc, Pc=self.Pc, Vc=self.Vc, Zc=self.Zc, omega=self.omega, StielPolar=self.StielPolar)
self.Permittivity = Permittivity(CASRN=self.CAS)
self.solubility_parameter_methods = solubility_parameter(T=self.T, Hvapm=self.HvapTbm, Vml=self.Vml_STP, AvailableMethods=True, CASRN=self.CAS)
self.solubility_parameter_method = self.solubility_parameter_methods[0]
def set_T(self, T=None):
if T:
self.T = T
self.Psat = self.VaporPressure.T_dependent_property(T=self.T)
self.Vms = self.VolumeSolid.T_dependent_property(T=self.T)
self.rhos = Vm_to_rho(self.Vms, self.MW) if self.Vms else None
self.rhosm = 1/self.Vms if self.Vms else None
self.Zs = Z(self.T, self.P, self.Vms) if self.Vms else None
self.Vml = self.VolumeLiquid.TP_dependent_property(self.T, self.P)
# self.Vml = self.VolumeLiquid.T_dependent_property(self.T) if not self.Vml else self.Vml
# TODO: derivative
self.isobaric_expansion_l = isobaric_expansion(V1=self.Vml, dT=0.01, V2=self.VolumeLiquid.TP_dependent_property(self.T+0.01, self.P))
if not self.Vml:
self.Vml = self.VolumeLiquid.T_dependent_property(self.T)
self.isobaric_expansion_l = isobaric_expansion(V1=self.Vml, dT=0.01, V2=self.VolumeLiquid.T_dependent_property(self.T+0.01))
self.rhol = Vm_to_rho(self.Vml, self.MW) if self.Vml else None
self.Zl = Z(self.T, self.P, self.Vml) if self.Vml else None
self.rholm = 1./self.Vml if self.Vml else None
self.Vmg = self.VolumeGas.TP_dependent_property(T=self.T, P=self.P)
self.rhog = Vm_to_rho(self.Vmg, self.MW) if self.Vmg else None
self.Zg = Z(self.T, self.P, self.Vmg) if self.Vmg else None
self.rhogm = 1./self.Vmg if self.Vmg else None
self.Bvirial = B_from_Z(self.Zg, self.T, self.P) if self.Vmg else None
self.isobaric_expansion_g = isobaric_expansion(V1=self.Vmg, dT=0.01, V2=self.VolumeGas.TP_dependent_property(T=self.T+0.01, P=self.P))
self.Cpsm = self.HeatCapacitySolid.T_dependent_property(self.T)
self.Cpgm = self.HeatCapacityGas.T_dependent_property(self.T)
self.Cplm = self.HeatCapacityLiquid.T_dependent_property(self.T)
self.Cpl = property_molar_to_mass(self.Cplm, self.MW) if self.Cplm else None
self.Cps = property_molar_to_mass(self.Cpsm, self.MW) if self.Cpsm else None
self.Cpg = property_molar_to_mass(self.Cpgm, self.MW) if self.Cpgm else None
self.Cvgm = self.Cpgm - R if self.Cpgm else None
self.Cvg = property_molar_to_mass(self.Cvgm, self.MW) if self.Cvgm else None
self.isentropic_exponent = isentropic_exponent(self.Cpg, self.Cvg) if all((self.Cpg, self.Cvg)) else None
self.Hvapm = self.EnthalpyVaporization.T_dependent_property(self.T)
self.Hvap = property_molar_to_mass(self.Hvapm, self.MW)
self.Hsub = Hsub(T=self.T, P=self.P, MW=self.MW, Method=self.Hsub_method, CASRN=self.CAS)
self.Hsubm = property_mass_to_molar(self.Hsub, self.MW)
self.mul = self.ViscosityLiquid.TP_dependent_property(self.T, self.P)
if not self.mul:
self.mul = self.ViscosityLiquid.T_dependent_property(self.T)
self.mug = self.ViscosityGas.TP_dependent_property(self.T, self.P)
if not self.mug:
self.mug = self.ViscosityGas.T_dependent_property(self.T)
self.kl = self.ThermalConductivityLiquid.TP_dependent_property(self.T, self.P)
if not self.kl:
self.kl = self.ThermalConductivityLiquid.T_dependent_property(self.T)
self.kg = self.ThermalConductivityGas.TP_dependent_property(self.T, self.P)
if not self.kg:
self.kg = self.ThermalConductivityGas.T_dependent_property(self.T)
self.sigma = self.SurfaceTension.T_dependent_property(self.T)
self.permittivity = self.Permittivity.T_dependent_property(self.T)
self.solubility_parameter = solubility_parameter(T=self.T, Hvapm=self.Hvapm, Vml=self.Vml, Method=self.solubility_parameter_method, CASRN=self.CAS)
self.Parachor = Parachor(sigma=self.sigma, MW=self.MW, rhol=self.rhol,
rhog=self.rhog) if all((self.sigma, self.MW, self.rhol, self.rhog)) else None
self.JTl = JT(T=self.T, V=self.Vml, Cp=self.Cplm, isobaric_expansion=self.isobaric_expansion_l)
self.JTg = JT(T=self.T, V=self.Vmg, Cp=self.Cpgm, isobaric_expansion=self.isobaric_expansion_g)
self.nul = nu_mu_converter(mu=self.mul, rho=self.rhol) if all([self.mul, self.rhol]) else None
self.nug = nu_mu_converter(mu=self.mug, rho=self.rhog) if all([self.mug, self.rhog]) else None
self.Prl = Prandtl(Cp=self.Cpl, mu=self.mul, k=self.kl) if all([self.Cpl, self.mul, self.kl]) else None
self.Prg = Prandtl(Cp=self.Cpg, mu=self.mug, k=self.kg) if all([self.Cpg, self.mug, self.kg]) else None
self.alphal = thermal_diffusivity(k=self.kl, rho=self.rhol, Cp=self.Cpl) if all([self.kl, self.rhol, self.Cpl]) else None
self.alphag = thermal_diffusivity(k=self.kg, rho=self.rhog, Cp=self.Cpg) if all([self.kg, self.rhog, self.Cpg]) else None
self.set_phase()
return True
def set_phase(self):
self.phase_STP = identify_phase(T=298.15, P=101325., Tm=self.Tm, Tb=self.Tb, Tc=self.Tc, Psat=self.Psat_298)
self.phase = identify_phase(T=self.T, P=self.P, Tm=self.Tm, Tb=self.Tb, Tc=self.Tc, Psat=self.Psat)
self.k = phase_set_property(phase=self.phase, s=None, l=self.kl, g=self.kg) # ks not implemented
self.rho = phase_set_property(phase=self.phase, s=self.rhos, l=self.rhol, g=self.rhog)
self.Vm = phase_set_property(phase=self.phase, s=self.Vms, l=self.Vml, g=self.Vmg)
self.Z = Z(self.T, self.P, self.Vm) if self.Vm else None
self.Cp = phase_set_property(phase=self.phase, s=self.Cps, l=self.Cpl, g=self.Cpg)
self.Cpm = phase_set_property(phase=self.phase, s=self.Cpsm, l=self.Cplm, g=self.Cpgm)
self.mu = phase_set_property(phase=self.phase, l=self.mul, g=self.mug)
self.nu = phase_set_property(phase=self.phase, l=self.nul, g=self.nug)
self.Pr = phase_set_property(phase=self.phase, l=self.Prl, g=self.Prg)
self.alpha = phase_set_property(phase=self.phase, l=self.alphal, g=self.alphag)
self.isobaric_expansion = phase_set_property(phase=self.phase, l=self.isobaric_expansion_l, g=self.isobaric_expansion_g)
self.JT = phase_set_property(phase=self.phase, l=self.JTl, g=self.JTg)
# TODO
self.H = 0
self.Hm = 0
def Tsat(self, P):
return self.VaporPressure.solve_prop(P)
def Reynolds(self, V=None, D=None):
return Reynolds(V=V, D=D, rho=self.rho, mu=self.mu)
def Capillary(self, V=None):
return Capillary(V=V, mu=self.mu, sigma=self.sigma)
def Weber(self, V=None, D=None):
return Weber(V=V, L=D, rho=self.rho, sigma=self.sigma)
def Bond(self, L=None):
return Bond(rhol=self.rhol, rhog=self.rhog, sigma=self.sigma, L=L)
def Jakob(self, Tw=None):
return Jakob(Cp=self.Cp, Hvap=self.Hvap, Te=Tw-self.T)
def Grashof(self, Tw=None, L=None):
return Grashof(L=L, beta=self.isobaric_expansion, T1=Tw, T2=self.T,
rho=self.rho, mu=self.mu)
def Peclet_heat(self, V=None, D=None):
return Peclet_heat(V=V, L=D, rho=self.rho, Cp=self.Cp, k=self.k)
def Pt(CASRN, AvailableMethods=False, Method=None):
r'''This function handles the retrieval of a chemical's triple pressure.
Lookup is based on CASRNs. Will automatically select a data source to use
if no Method is provided; returns None if the data is not available.
Returns data from [1]_, or attempts to calculate the vapor pressure at the
triple temperature, if data is available.
Parameters
----------
CASRN : string
CASRN [-]
Returns
-------
Pt : float
Triple point pressure, [Pa]
methods : list, only returned if AvailableMethods == True
List of methods which can be used to obtain Pt with the
given inputs
Other Parameters
----------------
Method : string, optional
A string for the method name to use, as defined by constants in
Pt_methods
AvailableMethods : bool, optional
If True, function will determine which methods can be used to obtain
the Pt for the desired chemical, and will return methods
instead of the Pt
Notes
-----
Examples
--------
Ammonia
>>> Pt('7664-41-7')
6079.5
References
----------
.. [1] Staveley, L. A. K., L. Q. Lobo, and J. C. G. Calado. "Triple-Points
of Low Melting Substances and Their Use in Cryogenic Work." Cryogenics
21, no. 3 (March 1981): 131-144. doi:10.1016/0011-2275(81)90264-2.
'''
def list_methods():
methods = []
if CASRN in Staveley_data.index and not np.isnan(
Staveley_data.at[CASRN, 'Pt']):
methods.append(STAVELEY)
if Tt(CASRN) and VaporPressure(CASRN=CASRN).T_dependent_property(
T=Tt(CASRN)):
methods.append(DEFINITION)
methods.append(NONE)
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == STAVELEY:
Pt = Staveley_data.at[CASRN, 'Pt']
elif Method == DEFINITION:
Pt = VaporPressure(CASRN=CASRN).T_dependent_property(T=Tt(CASRN))
elif Method == NONE:
Pt = None
else:
raise Exception('Failure in in function')
return Pt
def test_VolumeLiquidMixture_ExcessVolume():
# Excess volume
# Vs -7.5E-7 in ddbst http://www.ddbst.com/en/EED/VE/VE0%20Ethanol%3BWater.php
T = 298.15
P = 101325.0
MWs = [18.01528, 46.06844]
zs = [1 - 0.15600, 0.15600]
ws = zs_to_ws(zs, MWs)
VaporPressures = [
VaporPressure(CASRN="7732-18-5",
Tb=373.124,
Tc=647.14,
Pc=22048320.0,
omega=0.344,
extrapolation="AntoineAB|DIPPR101_ABC",
method="WAGNER_MCGARRY"),
VaporPressure(CASRN="64-17-5",
Tb=351.39,
Tc=514.0,
Pc=6137000.0,
omega=0.635,
extrapolation="AntoineAB|DIPPR101_ABC",
method="WAGNER_MCGARRY")
]
drink = VolumeLiquidMixture(MWs=[18.01528, 46.06844],
Tcs=[647.14, 514.0],
Pcs=[22048320.0, 6137000.0],
Vcs=[5.6000000000000006e-05, 0.000168],
Zcs=[0.22947273972184645, 0.24125043269792065],
omegas=[0.344, 0.635],
CASs=['7732-18-5', '64-17-5'],
correct_pressure_pure=True,
method="LALIBERTE",
VolumeLiquids=[
VolumeLiquid(
CASRN="7732-18-5",
MW=18.01528,
Tb=373.124,
Tc=647.14,
Pc=22048320.0,
Vc=5.6000000000000006e-05,
Zc=0.22947273972184645,
omega=0.344,
dipole=1.85,
Psat=VaporPressures[0],
extrapolation="constant",
method="VDI_PPDS",
method_P="COSTALD_COMPRESSED"),
VolumeLiquid(CASRN="64-17-5",
MW=46.06844,
Tb=351.39,
Tc=514.0,
Pc=6137000.0,
Vc=0.000168,
Zc=0.24125043269792065,
omega=0.635,
dipole=1.44,
Psat=VaporPressures[1],
extrapolation="constant",
method="DIPPR_PERRY_8E",
method_P="COSTALD_COMPRESSED")
])
V_Ex = drink.excess_property(T, P, zs, ws)
assert_close(V_Ex, -7.242450496000289e-07, rtol=1e-12)
def test_VolumeLiquidMixture():
# from thermo.mixture import Mixture
# m = Mixture(['benzene', 'toluene'], zs=[.5, .5], T=298.15, P=101325.)
T, P, zs = 298.15, 101325.0, [0.5, 0.5]
MWs = [78.11184, 92.13842]
ws = zs_to_ws(zs, MWs=MWs)
VaporPressures = [
VaporPressure(CASRN="71-43-2",
Tb=353.23,
Tc=562.05,
Pc=4895000.0,
omega=0.212,
extrapolation="AntoineAB|DIPPR101_ABC",
method=POLY_FIT,
poly_fit=(278.68399999999997, 562.01, [
4.547344107145341e-20, -1.3312501882259186e-16,
1.6282983902136683e-13, -1.0498233680158312e-10,
3.535838362096064e-08, -3.6181923213017173e-06,
-0.001593607608896686, 0.6373679536454406,
-64.4285974110459
])),
VaporPressure(CASRN="108-88-3",
Tb=383.75,
Tc=591.75,
Pc=4108000.0,
omega=0.257,
extrapolation="AntoineAB|DIPPR101_ABC",
method=POLY_FIT,
poly_fit=(178.01, 591.74, [
-8.638045111752356e-20, 2.995512203611858e-16,
-4.5148088801006036e-13, 3.8761537879200513e-10,
-2.0856828984716705e-07, 7.279010846673517e-05,
-0.01641020023565049, 2.2758331029405516,
-146.04484159879843
]))
]
VolumeLiquids = [
VolumeLiquid(CASRN="71-43-2",
MW=78.11184,
Tb=353.23,
Tc=562.05,
Pc=4895000.0,
Vc=0.000256,
Zc=0.2681535335844513,
omega=0.212,
dipole=0.0,
Psat=VaporPressures[0],
extrapolation="constant",
method=POLY_FIT,
poly_fit=(278.68399999999997, 552.02, [
2.5040222732960933e-22, -7.922607445206804e-19,
1.088548130214618e-15, -8.481605391952225e-13,
4.098451788397536e-10, -1.257577461969114e-07,
2.3927976459304723e-05, -0.0025810882828932375,
0.12092854717588034
])),
VolumeLiquid(CASRN="108-88-3",
MW=92.13842,
Tb=383.75,
Tc=591.75,
Pc=4108000.0,
Vc=0.000316,
Zc=0.2638426898300023,
omega=0.257,
dipole=0.33,
Psat=VaporPressures[1],
extrapolation="constant",
method=POLY_FIT,
poly_fit=(178.01, 581.75, [
2.2801490297347937e-23, -6.411956871696508e-20,
7.723152902379232e-17, -5.197203733189603e-14,
2.1348482785660093e-11, -5.476649499770259e-09,
8.564670053875876e-07, -7.455178589434267e-05,
0.0028545812080104068
]))
]
obj = VolumeLiquidMixture(MWs=MWs,
Tcs=[562.05, 591.75],
Pcs=[4895000.0, 4108000.0],
Vcs=[0.000256, 0.000316],
Zcs=[0.2681535335844513, 0.2638426898300023],
omegas=[0.212, 0.257],
CASs=['71-43-2', '108-88-3'],
VolumeLiquids=VolumeLiquids,
correct_pressure_pure=False)
hash0 = hash(obj)
obj2 = VolumeLiquidMixture.from_json(json.loads(json.dumps(obj.as_json())))
assert obj == obj2
assert hash(obj) == hash0
assert hash(obj2) == hash0
obj2 = eval(str(obj))
assert obj == obj2
assert hash(obj) == hash0
assert hash(obj2) == hash0
Vml = 9.858773618507427e-05
assert_close(obj.calculate(T, P, zs, ws, COSTALD_MIXTURE), Vml, rtol=1e-11)
obj.method = COSTALD_MIXTURE
assert_close(obj(T, P, zs, ws), Vml, rtol=1e-11)
Vml = 9.815400609778346e-05
assert_close(obj.calculate(T, P, zs, ws, COSTALD_MIXTURE_FIT),
Vml,
rtol=1e-11)
obj.method = COSTALD_MIXTURE_FIT
assert_close(obj(T, P, zs, ws), Vml, rtol=1e-11)
Vml = 9.814047221052766e-05
assert_close(obj.calculate(T, P, zs, ws, LINEAR), Vml, rtol=1e-11)
obj.method = LINEAR
assert_close(obj(T, P, zs, ws), Vml, rtol=1e-11)
Vml = 9.7377562180953e-05
assert_close(obj.calculate(T, P, zs, ws, RACKETT), Vml, rtol=1e-11)
obj.method = RACKETT
assert_close(obj(T, P, zs, ws), Vml, rtol=1e-11)
Vml = 9.810986651973312e-05
assert_close(obj.calculate(T, P, zs, ws, RACKETT_PARAMETERS),
Vml,
rtol=1e-11)
obj.method = RACKETT_PARAMETERS
assert_close(obj(T, P, zs, ws), Vml, rtol=1e-11)
# Unhappy paths
with pytest.raises(Exception):
obj.calculate(m.T, m.P, m.zs, m.ws, 'BADMETHOD')
with pytest.raises(Exception):
obj.test_method_validity(m.T, m.P, m.zs, m.ws, 'BADMETHOD')
def test_two_eos_pure_flash_all_properties():
# Methanol
constants = ChemicalConstantsPackage(
atom_fractions={
'H': 0.6666666666666666,
'C': 0.16666666666666666,
'O': 0.16666666666666666
},
atomss=[{
'H': 4,
'C': 1,
'O': 1
}],
CASs=['67-56-1'],
charges=[0],
conductivities=[4.4e-05],
dipoles=[1.7],
formulas=['CH4O'],
Gfgs=[-162000.13000000003],
Gfgs_mass=[-5055890.325967345],
Hcs=[-764464.0],
Hcs_lower=[-676489.1],
Hcs_lower_mass=[-21112666.368306957],
Hcs_mass=[-23858290.373904638],
Hfgs=[-200700.0],
Hfgs_mass=[-6263681.321870828],
Hfus_Tms=[3215.0000000000005],
Hfus_Tms_mass=[100337.49601302797],
Hvap_298s=[37486.47944178592],
Hvap_298s_mass=[1169922.078237216],
Hvap_Tbs=[35170.873821707064],
Hvap_Tbs_mass=[1097653.9383702152],
LFLs=[0.06],
logPs=[-0.74],
molecular_diameters=[3.7995699999999997],
MWs=[32.04186],
names=['methanol'],
omegas=[0.5589999999999999],
Parachors=[1.574169046057019e-05],
Pcs=[8084000.0],
phase_STPs=['l'],
Psat_298s=[16905.960312551426],
PSRK_groups=[{
15: 1
}],
Pts=[0.1758862695025245],
PubChems=[887],
rhocs=[8547.008547008547],
rhocs_mass=[273.86205128205125],
rhol_STPs=[24494.78614922483],
rhol_STPs_mass=[784.8585085234012],
RIs=[1.3288],
S0gs=[239.9],
S0gs_mass=[7487.080962216301],
Sfgs=[-129.7999999999999],
Sfgs_mass=[-4050.950849919446],
similarity_variables=[0.18725504699165404],
Skins=[True],
smiless=['CO'],
STELs=[(250.0, 'ppm')],
StielPolars=[0.027243902847492674],
Stockmayers=[685.96],
Tautoignitions=[713.15],
Tbs=[337.65],
Tcs=[512.5],
Tflashs=[282.15],
Tms=[175.15],
Tts=[175.59],
UFLs=[0.36],
UNIFAC_Dortmund_groups=[{
15: 1
}],
UNIFAC_groups=[{
15: 1
}],
Van_der_Waals_areas=[358000.0],
Van_der_Waals_volumes=[2.1709787e-05],
Vcs=[0.000117],
Vml_STPs=[4.0825014511573776e-05],
Vml_Tms=[3.541058756059562e-05],
Zcs=[0.22196480200068586],
UNIFAC_Rs=[1.4311],
UNIFAC_Qs=[1.432],
rhos_Tms=[1013.0221439813405],
Vms_Tms=[3.162996997683616e-05],
solubility_parameters=[29315.58469262365],
Vml_60Fs=[4.033573571273147e-05],
rhol_60Fs_mass=[794.3789652976724],
rhol_60Fs=[24791.91174599953])
VaporPressures = [
VaporPressure(poly_fit=(175.7, 512.49, [
-1.446088049406911e-19, 4.565038519454878e-16,
-6.278051259204248e-13, 4.935674274379539e-10,
-2.443464113936029e-07, 7.893819658700523e-05,
-0.016615779444332356, 2.1842496316772264, -134.19766175812708
])),
]
HeatCapacityGases = [
HeatCapacityGas(poly_fit=(50.0, 1000.0, [
2.3511458696647882e-21, -9.223721411371584e-18,
1.3574178156001128e-14, -8.311274917169928e-12,
4.601738891380102e-10, 1.78316202142183e-06,
-0.0007052056417063217, 0.13263597297874355, 28.44324970462924
])),
]
HeatCapacityLiquids = [
HeatCapacityLiquid(poly_fit=(180.0, 503.1, [
-5.042130764341761e-17, 1.3174414379504284e-13,
-1.472202211288266e-10, 9.19934288272021e-08,
-3.517841445216993e-05, 0.008434516406617465, -1.2381765320848312,
101.71442569958393, -3508.6245143327947
])),
]
VolumeLiquids = [
VolumeLiquid(poly_fit=(175.7, 502.5, [
3.5725079384600736e-23, -9.031033742820083e-20,
9.819637959370411e-17, -5.993173551565636e-14,
2.2442465416964825e-11, -5.27776114586072e-09,
7.610461006178106e-07, -6.148574498547711e-05, 0.00216398089328537
])),
]
EnthalpyVaporizations = [
EnthalpyVaporization(poly_fit=(175.7, 512.499, 512.5, [
-0.004536133852590396, -0.2817551666837462, -7.344529282245696,
-104.02286881045083, -860.5796142607192, -4067.8897875259267,
-8952.300062896637, 2827.0089241465225, 44568.12528999141
])),
]
HeatCapacitySolids = [
HeatCapacitySolid(poly_fit=(1.0, 5000.0, [
-4.2547351607351175e-26, 9.58204543572984e-22,
-8.928062818728625e-18, 4.438942190507877e-14,
-1.2656161406049876e-10, 2.0651464217978594e-07,
-0.0001691371394823046, 0.2038633833421581, -0.07254973910767148
])),
]
SublimationPressures = [
SublimationPressure(poly_fit=(61.5, 179.375, [
-1.9972190661146383e-15, 2.1648606414769645e-12,
-1.0255776193312338e-09, 2.7846062954442135e-07,
-4.771529410705124e-05, 0.005347189071525987, -0.3916553642749777,
18.072103851054266, -447.1556383160345
])),
]
EnthalpySublimations = [
EnthalpySublimation(poly_fit=(1.7515, 175.59, [
2.3382707698778188e-17, -2.03890965442551e-12,
1.5374109464154768e-09, -4.640933157748743e-07,
6.931187040484687e-05, -0.004954625422589015, 0.045058888152305354,
32.52432385785916, 42213.605713250145
])),
]
VolumeSolids = [
VolumeSolid(poly_fit=(52.677, 175.59, [
3.9379562779372194e-30, 1.4859309728437516e-27,
3.897856765862211e-24, 5.012758300685479e-21,
7.115820892078097e-18, 9.987967202910477e-15,
1.4030825662633013e-11, 1.970935889948393e-08,
2.7686131179275174e-05
])),
]
correlations = PropertyCorrelationsPackage(
constants,
VaporPressures=VaporPressures,
HeatCapacityGases=HeatCapacityGases,
HeatCapacityLiquids=HeatCapacityLiquids,
VolumeLiquids=VolumeLiquids,
EnthalpyVaporizations=EnthalpyVaporizations,
HeatCapacitySolids=HeatCapacitySolids,
SublimationPressures=SublimationPressures,
EnthalpySublimations=EnthalpySublimations,
VolumeSolids=VolumeSolids)
eos_liquid = CEOSLiquid(PRMIX,
dict(Tcs=constants.Tcs,
Pcs=constants.Pcs,
omegas=constants.omegas),
HeatCapacityGases=HeatCapacityGases,
Hfs=constants.Hfgs,
Sfs=constants.Sfgs,
Gfs=constants.Gfgs)
gas = CEOSGas(PRMIX,
dict(Tcs=constants.Tcs,
Pcs=constants.Pcs,
omegas=constants.omegas),
HeatCapacityGases=HeatCapacityGases,
Hfs=constants.Hfgs,
Sfs=constants.Sfgs,
Gfs=constants.Gfgs)
# Pseudo vapor volume for eos gas?
flasher = FlashPureVLS(constants, correlations, gas, [eos_liquid], [])
# Test all the results
T, VF = 300.0, 0.4
eq = flasher.flash(T=T, VF=VF)
# Meta
assert eq.phases[0] is eq.gas
assert eq.phases[1] is eq.liquid0
assert eq.phase_count == 2
assert eq.liquid_count == 1
assert eq.gas_count == 1
assert eq.solid_count == 0
assert eq.zs == [1.0]
# Phase fractions
assert_close1d(eq.betas, [.4, .6], rtol=1e-12)
assert_close1d(eq.betas_mass, [.4, .6], rtol=1e-12)
assert_close1d(eq.betas_volume,
[0.9994907285990579, 0.0005092714009421547],
rtol=1e-12)
assert_close(eq.T, T, rtol=1e-12)
for phase in eq.phases:
assert_close(phase.T, T, rtol=1e-12)
P_eq_expect = 17641.849717291494 # Might change slightly in the future due to tolerance
assert_close(eq.P, P_eq_expect, rtol=1e-9)
for phase in eq.phases:
assert_close(phase.P, eq.P, rtol=1e-12)
# Mass and volume (liquid) fractions
# Since liquid fraction does not make any sense, might as well use pure volumes.
assert_close1d(eq.Vfls(), [1])
assert_close1d(eq.bulk.Vfls(), [1])
assert_close2d([eq.Vfls(phase) for phase in eq.phases], [[1], [1]])
assert_close1d(eq.Vfgs(), [1])
assert_close1d(eq.bulk.Vfgs(), [1])
assert_close2d([eq.Vfgs(phase) for phase in eq.phases], [[1], [1]])
assert_close1d(eq.ws(), [1])
assert_close1d(eq.bulk.ws(), [1])
assert_close2d([eq.ws(phase) for phase in eq.phases], [[1], [1]])
# H S G U A
assert_close(eq.H(), -24104.760566193883, rtol=1e-12)
assert_close(eq.bulk.H(), -24104.760566193883, rtol=1e-12)
assert_close1d([i.H() for i in eq.phases],
[51.18035762282534, -40208.72118207169],
rtol=1e-12)
assert_close(eq.S(), -65.77742662151137, rtol=1e-12)
assert_close(eq.bulk.S(), -65.77742662151137, rtol=1e-12)
assert_close1d([i.S() for i in eq.phases],
[14.742376457877638, -119.45729534110404],
rtol=1e-12)
assert_close(eq.G(), -4371.532579740473, rtol=1e-12)
assert_close(eq.bulk.G(), -4371.532579740473, rtol=1e-12)
assert_close1d([i.G() for i in eq.phases],
[-4371.532579740466, -4371.53257974048],
rtol=1e-12)
assert_close(eq.U(), -25098.583314964242, rtol=1e-12)
assert_close(eq.bulk.U(), -25098.583314964242, rtol=1e-12)
assert_close1d([i.U() for i in eq.phases],
[-2432.11120054419, -40209.56472457761],
rtol=1e-12)
assert_close(eq.A(), -5365.355328510832, rtol=1e-12)
assert_close(eq.bulk.A(), -5365.355328510832, rtol=1e-12)
assert_close1d([i.A() for i in eq.phases],
[-6854.824137907482, -4372.376122246402],
rtol=1e-12)
# Reactive H S G U A
assert_close(eq.H_reactive(), -224804.7605661939, rtol=1e-12)
assert_close(eq.bulk.H_reactive(), -224804.7605661939, rtol=1e-12)
assert_close1d([i.H_reactive() for i in eq.phases],
[-200648.81964237717, -240908.7211820717],
rtol=1e-12)
assert_close(eq.S_reactive(), -195.57742662151128, rtol=1e-12)
assert_close(eq.bulk.S_reactive(), -195.57742662151128, rtol=1e-12)
assert_close1d([i.S_reactive() for i in eq.phases],
[-115.05762354212226, -249.25729534110394],
rtol=1e-12)
assert_close(eq.G_reactive(), -166131.5325797405, rtol=1e-12)
assert_close(eq.bulk.G_reactive(), -166131.5325797405, rtol=1e-12)
assert_close1d([i.G_reactive() for i in eq.phases],
[-166131.5325797405] * 2,
rtol=1e-12)
assert_close(eq.U_reactive(), -225798.58331496426, rtol=1e-12)
assert_close(eq.bulk.U_reactive(), -225798.58331496426, rtol=1e-12)
assert_close1d([i.U_reactive() for i in eq.phases],
[-203132.1112005442, -240909.56472457762],
rtol=1e-12)
assert_close(eq.A_reactive(), -167125.35532851086, rtol=1e-12)
assert_close(eq.bulk.A_reactive(), -167125.35532851086, rtol=1e-12)
assert_close1d([i.A_reactive() for i in eq.phases],
[-168614.82413790753, -166132.37612224644],
rtol=1e-12)
# Mass H S G U A
assert_close(eq.H_mass(), -752289.6787575341, rtol=1e-12)
assert_close(eq.bulk.H_mass(), -752289.6787575341, rtol=1e-12)
assert_close1d([i.H_mass() for i in eq.phases],
[1597.2967119519697, -1254880.9957371918],
rtol=1e-12)
assert_close(eq.S_mass(), -2052.859185500198, rtol=1e-12)
assert_close(eq.bulk.S_mass(), -2052.859185500198, rtol=1e-12)
assert_close1d([i.S_mass() for i in eq.phases],
[460.0973993980886, -3728.163575432389],
rtol=1e-12)
assert_close(eq.G_mass(), -136431.9231074748, rtol=1e-12)
assert_close(eq.bulk.G_mass(), -136431.9231074748, rtol=1e-12)
assert_close1d([i.G_mass() for i in eq.phases], [-136431.92310747458] * 2,
rtol=1e-12)
assert_close(eq.A_mass(), -167448.31069453622, rtol=1e-12)
assert_close(eq.bulk.A_mass(), -167448.31069453622, rtol=1e-12)
assert_close1d([i.A_mass() for i in eq.phases],
[-213933.40267723164, -136458.24937273934],
rtol=1e-12)
assert_close(eq.U_mass(), -783306.0663445955, rtol=1e-12)
assert_close(eq.bulk.U_mass(), -783306.0663445955, rtol=1e-12)
assert_close1d([i.U_mass() for i in eq.phases],
[-75904.18285780508, -1254907.322002456],
rtol=1e-12)
# Other
assert_close(eq.MW(), 32.04186, rtol=1e-12)
assert_close(eq.bulk.MW(), 32.04186, rtol=1e-12)
assert_close1d([i.MW() for i in eq.phases], [32.04186, 32.04186],
rtol=1e-12)
# Volumetric
assert_close(eq.rho_mass(), 0.568791245201322, rtol=1e-12)
assert_close(eq.bulk.rho_mass(), 0.568791245201322, rtol=1e-12)
assert_close1d([i.rho_mass() for i in eq.phases],
[0.2276324247643884, 670.1235264525617],
rtol=1e-12)
assert_close(eq.V(), 0.05633325103071669, rtol=1e-12)
assert_close(eq.bulk.V(), 0.05633325103071669, rtol=1e-12)
assert_close1d([i.V() for i in eq.phases],
[0.1407614052926116, 4.781485612006529e-05],
rtol=1e-12)
assert_close(eq.rho(), 17.75150522476916, rtol=1e-12)
assert_close(eq.bulk.rho(), 17.75150522476916, rtol=1e-12)
assert_close1d([i.rho() for i in eq.phases],
[7.104220066013285, 20914.002072681225],
rtol=1e-12)
assert_close(eq.Z(), 0.3984313416321555, rtol=1e-12)
assert_close(eq.bulk.Z(), 0.3984313416321555, rtol=1e-12)
assert_close1d([i.Z() for i in eq.phases],
[0.9955710798615588, 0.00033818281255378383],
rtol=1e-12)
assert_close(eq.V_mass(), 1.7581142614915828, rtol=1e-12)
assert_close(eq.bulk.V_mass(), 1.7581142614915828, rtol=1e-12)
assert_close1d([i.V_mass() for i in eq.phases],
[4.393047260446541, 0.0014922621882770006],
rtol=1e-12)
# MW air may be adjusted in the future
SG_gas_expect = 1.10647130731458
assert_close(eq.SG_gas(), SG_gas_expect, rtol=1e-5)
assert_close(eq.bulk.SG_gas(), SG_gas_expect, rtol=1e-5)
assert_close1d([i.SG_gas() for i in eq.phases], [SG_gas_expect] * 2,
rtol=1e-5)
assert_close(eq.SG(), 0.7951605425835767, rtol=1e-5)
assert_close(eq.bulk.SG(), 0.7951605425835767, rtol=1e-5)
assert_close1d([i.SG() for i in eq.phases], [0.7951605425835767] * 2,
rtol=1e-5)
# Cp and Cv related
assert_close(eq.Cp(), 85.30634675113457, rtol=1e-12)
assert_close(eq.bulk.Cp(), 85.30634675113457, rtol=1e-12)
assert_close1d([i.Cp() for i in eq.phases],
[44.63182543018587, 112.42269429843371],
rtol=1e-12)
assert_close(eq.Cp_mass(), 2662.340661595006, rtol=1e-12)
assert_close(eq.bulk.Cp_mass(), 2662.340661595006, rtol=1e-12)
assert_close1d([i.Cp_mass() for i in eq.phases],
[1392.9224280421258, 3508.6194839635937],
rtol=1e-12)
assert_close(eq.Cv(), 65.77441970078021, rtol=1e-12)
assert_close(eq.bulk.Cv(), 65.77441970078021, rtol=1e-12)
assert_close1d([i.Cv() for i in eq.phases],
[36.18313355107219, 79.87072617335762],
rtol=1e-12)
assert_close(eq.Cp_Cv_ratio(), 1.2969532401685737, rtol=1e-12)
assert_close(eq.bulk.Cp_Cv_ratio(), 1.2969532401685737, rtol=1e-12)
assert_close1d([i.Cp_Cv_ratio() for i in eq.phases],
[1.2334980707845113, 1.4075581841389895],
rtol=1e-12)
assert_close(eq.Cv_mass(), 2052.765341986396, rtol=1e-12)
assert_close(eq.bulk.Cv_mass(), 2052.765341986396, rtol=1e-12)
assert_close1d([i.Cv_mass() for i in eq.phases],
[1129.2457289018862, 2492.699430474936],
rtol=1e-12)
# ideal gas properties
assert_close(eq.V_ideal_gas(), 0.14138759968016104, rtol=1e-12)
assert_close(eq.bulk.V_ideal_gas(), 0.14138759968016104, rtol=1e-12)
assert_close1d([i.V_ideal_gas() for i in eq.phases],
[0.14138759968016104] * 2,
rtol=1e-12)
assert_close(eq.Cp_ideal_gas(), 44.47452555993428, rtol=1e-12)
assert_close(eq.bulk.Cp_ideal_gas(), 44.47452555993428, rtol=1e-12)
assert_close1d([i.Cp_ideal_gas() for i in eq.phases],
[44.47452555993428] * 2,
rtol=1e-12)
assert_close(eq.Cv_ideal_gas(), 36.160062941781035, rtol=1e-12)
assert_close(eq.bulk.Cv_ideal_gas(), 36.160062941781035, rtol=1e-12)
assert_close1d([i.Cv_ideal_gas() for i in eq.phases],
[36.160062941781035] * 2,
rtol=1e-12)
assert_close(eq.Cp_Cv_ratio_ideal_gas(), 1.229934959779794, rtol=1e-12)
assert_close(eq.bulk.Cp_Cv_ratio_ideal_gas(),
1.229934959779794,
rtol=1e-12)
assert_close1d([i.Cp_Cv_ratio_ideal_gas() for i in eq.phases],
[1.229934959779794] * 2,
rtol=1e-12)
assert_close(eq.H_ideal_gas(), 82.17715909331491, rtol=1e-12)
assert_close(eq.bulk.H_ideal_gas(), 82.17715909331491, rtol=1e-12)
assert_close1d([i.H_ideal_gas() for i in eq.phases],
[82.17715909331491] * 2,
rtol=1e-12)
assert_close(eq.S_ideal_gas(), 14.808945043469695, rtol=1e-12)
assert_close(eq.bulk.S_ideal_gas(), 14.808945043469695, rtol=1e-12)
assert_close1d([i.S_ideal_gas() for i in eq.phases],
[14.808945043469695] * 2,
rtol=1e-12)
assert_close(eq.G_ideal_gas(), -4360.506353947593, rtol=1e-12)
assert_close(eq.bulk.G_ideal_gas(), -4360.506353947593, rtol=1e-12)
assert_close1d([i.G_ideal_gas() for i in eq.phases],
[-4360.506353947593] * 2,
rtol=1e-12)
assert_close(eq.A_ideal_gas(), -6854.845139393565, rtol=1e-12)
assert_close(eq.bulk.A_ideal_gas(), -6854.845139393565, rtol=1e-12)
assert_close1d([i.A_ideal_gas() for i in eq.phases],
[-6854.845139393565] * 2,
rtol=1e-12)
assert_close(eq.U_ideal_gas(), -2412.161626352657, rtol=1e-12)
assert_close(eq.bulk.U_ideal_gas(), -2412.161626352657, rtol=1e-12)
assert_close1d([i.U_ideal_gas() for i in eq.phases],
[-2412.161626352657] * 2,
rtol=1e-12)
# Ideal formation basis
assert_close(eq.H_formation_ideal_gas(), -200700.0, rtol=1e-12)
assert_close(eq.bulk.H_formation_ideal_gas(), -200700.0, rtol=1e-12)
assert_close1d([i.H_formation_ideal_gas() for i in eq.phases],
[-200700.0] * 2,
rtol=1e-12)
assert_close(eq.S_formation_ideal_gas(), -129.8, rtol=1e-12)
assert_close(eq.bulk.S_formation_ideal_gas(), -129.8, rtol=1e-12)
assert_close1d([i.S_formation_ideal_gas() for i in eq.phases],
[-129.8] * 2,
rtol=1e-12)
assert_close(eq.G_formation_ideal_gas(), -162000.13, rtol=1e-12)
assert_close(eq.bulk.G_formation_ideal_gas(), -162000.13, rtol=1e-12)
assert_close1d([i.G_formation_ideal_gas() for i in eq.phases],
[-162000.13] * 2,
rtol=1e-12)
assert_close(eq.U_formation_ideal_gas(), -215026.0985375923, rtol=1e-12)
assert_close(eq.bulk.U_formation_ideal_gas(),
-215026.0985375923,
rtol=1e-12)
assert_close1d([i.U_formation_ideal_gas() for i in eq.phases],
[-215026.0985375923] * 2,
rtol=1e-12)
assert_close(eq.A_formation_ideal_gas(), -176326.22853759234, rtol=1e-12)
assert_close(eq.bulk.A_formation_ideal_gas(),
-176326.22853759234,
rtol=1e-12)
assert_close1d([i.A_formation_ideal_gas() for i in eq.phases],
[-176326.22853759234] * 2,
rtol=1e-12)
# Pseudo critical properties
assert_close(eq.pseudo_Tc(), constants.Tcs[0], rtol=1e-12)
assert_close(eq.bulk.pseudo_Tc(), constants.Tcs[0], rtol=1e-12)
assert_close1d([i.pseudo_Tc() for i in eq.phases], [constants.Tcs[0]] * 2,
rtol=1e-12)
assert_close(eq.pseudo_Pc(), constants.Pcs[0], rtol=1e-12)
assert_close(eq.bulk.pseudo_Pc(), constants.Pcs[0], rtol=1e-12)
assert_close1d([i.pseudo_Pc() for i in eq.phases], [constants.Pcs[0]] * 2,
rtol=1e-12)
assert_close(eq.pseudo_Vc(), constants.Vcs[0], rtol=1e-12)
assert_close(eq.bulk.pseudo_Vc(), constants.Vcs[0], rtol=1e-12)
assert_close1d([i.pseudo_Vc() for i in eq.phases], [constants.Vcs[0]] * 2,
rtol=1e-12)
assert_close(eq.pseudo_Zc(), constants.Zcs[0], rtol=1e-12)
assert_close(eq.bulk.pseudo_Zc(), constants.Zcs[0], rtol=1e-12)
assert_close1d([i.pseudo_Zc() for i in eq.phases], [constants.Zcs[0]] * 2,
rtol=1e-12)
# Standard volumes
V_std_expect = 0.023690417461829063
assert_close(eq.V_gas_standard(), V_std_expect, rtol=1e-12)
assert_close(eq.bulk.V_gas_standard(), V_std_expect, rtol=1e-12)
assert_close1d([i.V_gas_standard() for i in eq.phases], [V_std_expect] * 2,
rtol=1e-12)
V_std_expect = 0.02364483003622853
assert_close(eq.V_gas_normal(), V_std_expect, rtol=1e-12)
assert_close(eq.bulk.V_gas_normal(), V_std_expect, rtol=1e-12)
assert_close1d([i.V_gas_normal() for i in eq.phases], [V_std_expect] * 2,
rtol=1e-12)
# Combustion properties
Hc_expect = -764464.0
assert_close(eq.Hc(), Hc_expect, rtol=1e-12)
assert_close(eq.bulk.Hc(), Hc_expect, rtol=1e-12)
assert_close1d([i.Hc() for i in eq.phases], [Hc_expect] * 2, rtol=1e-12)
Hc_mass_expect = -23858290.373904638
assert_close(eq.Hc_mass(), Hc_mass_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_mass(), Hc_mass_expect, rtol=1e-12)
assert_close1d([i.Hc_mass() for i in eq.phases], [Hc_mass_expect] * 2,
rtol=1e-12)
Hc_lower_expect = -676489.1
assert_close(eq.Hc_lower(), Hc_lower_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_lower(), Hc_lower_expect, rtol=1e-12)
assert_close1d([i.Hc_lower() for i in eq.phases], [Hc_lower_expect] * 2,
rtol=1e-12)
Hc_lower_mass_expect = -21112666.368306957
assert_close(eq.Hc_lower_mass(), Hc_lower_mass_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_lower_mass(), Hc_lower_mass_expect, rtol=1e-12)
assert_close1d([i.Hc_lower_mass() for i in eq.phases],
[Hc_lower_mass_expect] * 2,
rtol=1e-12)
# Volume combustion properties
Hc_normal_expect = -32331126.881804217
assert_close(eq.Hc_normal(), Hc_normal_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_normal(), Hc_normal_expect, rtol=1e-12)
assert_close1d([i.Hc_normal() for i in eq.phases], [Hc_normal_expect] * 2,
rtol=1e-12)
Hc_standard_expect = -32268912.155378208
assert_close(eq.Hc_standard(), Hc_standard_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_standard(), Hc_standard_expect, rtol=1e-12)
assert_close1d([i.Hc_standard() for i in eq.phases],
[Hc_standard_expect] * 2,
rtol=1e-12)
Hc_lower_normal_expect = -28610444.607277177
assert_close(eq.Hc_lower_normal(), Hc_lower_normal_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_lower_normal(), Hc_lower_normal_expect, rtol=1e-12)
assert_close1d([i.Hc_lower_normal() for i in eq.phases],
[Hc_lower_normal_expect] * 2,
rtol=1e-12)
Hc_lower_standard_expect = -28555389.582728375
assert_close(eq.Hc_lower_standard(), Hc_lower_standard_expect, rtol=1e-12)
assert_close(eq.bulk.Hc_lower_standard(),
Hc_lower_standard_expect,
rtol=1e-12)
assert_close1d([i.Hc_lower_standard() for i in eq.phases],
[Hc_lower_standard_expect] * 2,
rtol=1e-12)
# Wobbe index
Wobbe_index_expect = 726753.2127139702
assert_close(eq.Wobbe_index(), Wobbe_index_expect, rtol=1e-12)
assert_close(eq.bulk.Wobbe_index(), Wobbe_index_expect, rtol=1e-12)
assert_close1d([i.Wobbe_index() for i in eq.phases],
[Wobbe_index_expect] * 2,
rtol=1e-12)
Wobbe_index_lower_expect = 643118.0890022058
assert_close(eq.Wobbe_index_lower(), Wobbe_index_lower_expect, rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_lower(),
Wobbe_index_lower_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_lower() for i in eq.phases],
[Wobbe_index_lower_expect] * 2,
rtol=1e-12)
Wobbe_index_mass_expect = 22681367.83301501
assert_close(eq.Wobbe_index_mass(), Wobbe_index_mass_expect, rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_mass(),
Wobbe_index_mass_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_mass() for i in eq.phases],
[Wobbe_index_mass_expect] * 2,
rtol=1e-12)
Wobbe_index_lower_mass_expect = 20071184.6628818
assert_close(eq.Wobbe_index_lower_mass(),
Wobbe_index_lower_mass_expect,
rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_lower_mass(),
Wobbe_index_lower_mass_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_lower_mass() for i in eq.phases],
[Wobbe_index_lower_mass_expect] * 2,
rtol=1e-12)
# Wobbe index volume properties
Wobbe_index_standard_expect = 30677096.082622595
assert_close(eq.Wobbe_index_standard(),
Wobbe_index_standard_expect,
rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_standard(),
Wobbe_index_standard_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_standard() for i in eq.phases],
[Wobbe_index_standard_expect] * 2,
rtol=1e-12)
Wobbe_index_normal_expect = 30736241.774647623
assert_close(eq.Wobbe_index_normal(),
Wobbe_index_normal_expect,
rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_normal(),
Wobbe_index_normal_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_normal() for i in eq.phases],
[Wobbe_index_normal_expect] * 2,
rtol=1e-12)
Wobbe_index_lower_standard_expect = 27146760.50088282
assert_close(eq.Wobbe_index_lower_standard(),
Wobbe_index_lower_standard_expect,
rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_lower_standard(),
Wobbe_index_lower_standard_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_lower_standard() for i in eq.phases],
[Wobbe_index_lower_standard_expect] * 2,
rtol=1e-12)
Wobbe_index_lower_normal_expect = 27199099.677046627
assert_close(eq.Wobbe_index_lower_normal(),
Wobbe_index_lower_normal_expect,
rtol=1e-12)
assert_close(eq.bulk.Wobbe_index_lower_normal(),
Wobbe_index_lower_normal_expect,
rtol=1e-12)
assert_close1d([i.Wobbe_index_lower_normal() for i in eq.phases],
[Wobbe_index_lower_normal_expect] * 2,
rtol=1e-12)
# Mechanical critical point - these have an inner solver
Tmc_expect = 512.5
assert_close(eq.Tmc(), Tmc_expect, rtol=1e-12)
assert_close(eq.bulk.Tmc(), Tmc_expect, rtol=1e-12)
assert_close1d([i.Tmc() for i in eq.phases], [Tmc_expect] * 2, rtol=1e-12)
Pmc_expect = 8084000.0
assert_close(eq.Pmc(), Pmc_expect, rtol=1e-12)
assert_close(eq.bulk.Pmc(), Pmc_expect, rtol=1e-12)
assert_close1d([i.Pmc() for i in eq.phases], [Pmc_expect] * 2, rtol=1e-12)
# The solver tolerance here is loose
Vmc_expect = 0.00016203642168563802
assert_close(eq.Vmc(), Vmc_expect, rtol=1e-4)
assert_close(eq.bulk.Vmc(), Vmc_expect, rtol=1e-4)
assert_close1d([i.Vmc() for i in eq.phases], [Vmc_expect] * 2, rtol=1e-4)
# The solver tolerance here is loose
Zmc_expect = 0.30740497655001947
assert_close(eq.Zmc(), Zmc_expect, rtol=1e-4)
assert_close(eq.bulk.Zmc(), Zmc_expect, rtol=1e-4)
assert_close1d([i.Zmc() for i in eq.phases], [Zmc_expect] * 2, rtol=1e-4)
# Properties calculated form derivatives
assert_close(eq.isobaric_expansion(), 0.002008218029645217, rtol=1e-12)
assert_close(eq.bulk.isobaric_expansion(),
0.002008218029645217,
rtol=1e-12)
assert_close1d([i.isobaric_expansion() for i in eq.phases],
[0.0033751089225799308, 0.0010969574343554077],
rtol=1e-12)
assert_close(eq.kappa(), 2.277492845010776e-05, rtol=1e-12)
assert_close(eq.bulk.kappa(), 2.277492845010776e-05, rtol=1e-12)
assert_close1d([i.kappa() for i in eq.phases],
[5.693652573977374e-05, 5.302569971013028e-10],
rtol=1e-12)
assert_close(eq.Joule_Thomson(), 1.563918814309498e-05, rtol=1e-12)
assert_close(eq.bulk.Joule_Thomson(), 1.563918814309498e-05, rtol=1e-12)
assert_close1d([i.Joule_Thomson() for i in eq.phases],
[3.9525992445522226e-05, -2.853480585231828e-07],
rtol=1e-12)
assert_close(eq.speed_of_sound(), 235.8471087474984, rtol=1e-12)
assert_close(eq.bulk.speed_of_sound(), 235.8471087474984, rtol=1e-12)
assert_close1d([i.speed_of_sound() for i in eq.phases],
[55.22243501081154, 356.26355790528964],
rtol=1e-12)
assert_close(eq.speed_of_sound_mass(), 1317.5639311230432, rtol=1e-12)
assert_close(eq.bulk.speed_of_sound_mass(), 1317.5639311230432, rtol=1e-12)
assert_close1d([i.speed_of_sound_mass() for i in eq.phases],
[308.5010833731638, 1990.2724962896298],
rtol=1e-12)
# Departure properties
assert_close(eq.H_dep(), -24186.9377252872, rtol=1e-12)
assert_close(eq.bulk.H_dep(), -24186.9377252872, rtol=1e-12)
assert_close1d([i.H_dep() for i in eq.phases],
[-30.99680147049139, -40290.898341165004],
rtol=1e-12)
assert_close(eq.S_dep(), -80.58637166498106, rtol=1e-12)
assert_close(eq.bulk.S_dep(), -80.58637166498106, rtol=1e-12)
assert_close1d([i.S_dep() for i in eq.phases],
[-0.0665685855920503, -134.26624038457373],
rtol=1e-12)
assert_close(eq.G_dep(), -11.026225792880723, rtol=1e-9)
assert_close(eq.bulk.G_dep(), -11.026225792880723, rtol=1e-9)
assert_close1d([i.G_dep() for i in eq.phases],
[-11.026225792876303, -11.026225792884361],
rtol=1e-9)
assert_close(eq.U_dep(), -22686.421688611586, rtol=1e-9)
assert_close(eq.bulk.U_dep(), -22686.421688611586, rtol=1e-9)
assert_close1d([i.U_dep() for i in eq.phases],
[-19.949574191534843, -37797.40309822495],
rtol=1e-9)
assert_close(eq.A_dep(), 1489.4898108827329, rtol=1e-9)
assert_close(eq.bulk.A_dep(), 1489.4898108827329, rtol=1e-9)
assert_close1d([i.A_dep() for i in eq.phases],
[0.021001486080244547, 2482.4690171471666],
rtol=1e-9)
assert_close(eq.Cp_dep(), 40.83182119120029, rtol=1e-9)
assert_close(eq.bulk.Cp_dep(), 40.83182119120029, rtol=1e-9)
assert_close1d([i.Cp_dep() for i in eq.phases],
[0.1572998702515953, 67.94816873849943],
rtol=1e-9)
assert_close(eq.Cv_dep(), 29.61435675899918, rtol=1e-12)
assert_close(eq.bulk.Cv_dep(), 29.61435675899918, rtol=1e-12)
assert_close1d([i.Cv_dep() for i in eq.phases],
[0.023070609291153232, 43.71066323157659],
rtol=1e-12)
# Standard liquid density
rho_mass_liquid_ref_expect = 784.8585085234012
assert_close(eq.rho_mass_liquid_ref(),
rho_mass_liquid_ref_expect,
rtol=1e-12)
assert_close(eq.bulk.rho_mass_liquid_ref(),
rho_mass_liquid_ref_expect,
rtol=1e-12)
assert_close1d([i.rho_mass_liquid_ref() for i in eq.phases],
[rho_mass_liquid_ref_expect] * 2,
rtol=1e-12)
V_liquid_ref_expect = 4.0825014511573776e-05
assert_close(eq.V_liquid_ref(), V_liquid_ref_expect, rtol=1e-12)
assert_close(eq.bulk.V_liquid_ref(), V_liquid_ref_expect, rtol=1e-12)
assert_close1d([i.V_liquid_ref() for i in eq.phases],
[V_liquid_ref_expect] * 2,
rtol=1e-12)
# Water contect
assert_close(eq.molar_water_content(), 0, atol=0)
assert_close(eq.bulk.molar_water_content(), 0, atol=0)
assert_close1d([i.molar_water_content() for i in eq.phases], [0] * 2,
atol=0)
assert_close1d(eq.zs_no_water(), [1], atol=0)
assert_close1d(eq.bulk.zs_no_water(), [1], atol=0)
assert_close2d([i.zs_no_water() for i in eq.phases], [[1.0]] * 2, atol=0)
assert_close1d(eq.ws_no_water(), [1], atol=0)
assert_close1d(eq.bulk.ws_no_water(), [1], atol=0)
assert_close2d([i.ws_no_water() for i in eq.phases], [[1.0]] * 2, atol=0)
# H/C ratio
assert_close(eq.H_C_ratio(), 4, atol=0)
assert_close(eq.bulk.H_C_ratio(), 4, atol=0)
assert_close1d([i.H_C_ratio() for i in eq.phases], [4] * 2, atol=0)
assert_close(eq.H_C_ratio_mass(), 0.3356806847227889, rtol=1e-12)
assert_close(eq.bulk.H_C_ratio_mass(), 0.3356806847227889, rtol=1e-12)
assert_close1d([i.H_C_ratio_mass() for i in eq.phases],
[0.3356806847227889] * 2,
rtol=1e-12)