def Tliquidus(Tms=None, ws=None, xs=None, CASRNs=None, AvailableMethods=False,
Method=None): # pragma: no cover
'''This function handles the retrival of a mixtures's liquidus point.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
>>> Tliquidus(Tms=[250.0, 350.0], xs=[0.5, 0.5])
350.0
>>> Tliquidus(Tms=[250, 350], xs=[0.5, 0.5], Method='Simple')
300.0
>>> Tliquidus(Tms=[250, 350], xs=[0.5, 0.5], AvailableMethods=True)
['Maximum', 'Simple', 'None']
'''
def list_methods():
methods = []
if none_and_length_check([Tms]):
methods.append('Maximum')
methods.append('Simple')
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 == 'Maximum':
_Tliq = max(Tms)
elif Method == 'Simple':
_Tliq = mixing_simple(xs, Tms)
elif Method == 'None':
return None
else:
raise Exception('Failure in in function')
return _Tliq
def Tliquidus(Tms=None, ws=None, xs=None, CASRNs=None, AvailableMethods=False,
Method=None): # pragma: no cover
'''This function handles the retrival of a mixtures's liquidus point.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
>>> Tliquidus(Tms=[250.0, 350.0], xs=[0.5, 0.5])
350.0
>>> Tliquidus(Tms=[250, 350], xs=[0.5, 0.5], Method='Simple')
300.0
>>> Tliquidus(Tms=[250, 350], xs=[0.5, 0.5], AvailableMethods=True)
['Maximum', 'Simple', 'None']
'''
def list_methods():
methods = []
if none_and_length_check([Tms]):
methods.append('Maximum')
methods.append('Simple')
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 == 'Maximum':
_Tliq = max(Tms)
elif Method == 'Simple':
_Tliq = mixing_simple(xs, Tms)
elif Method == 'None':
return None
else:
raise Exception('Failure in in function')
return _Tliq
def Winterfeld_Scriven_Davis(xs, sigmas, rhoms):
r'''Calculates surface tension of a liquid mixture according to
mixing rules in [1]_ and also in [2]_.
.. math::
\sigma_M = \sum_i \sum_j \frac{1}{V_L^{L2}}\left(x_i V_i \right)
\left( x_jV_j\right)\sqrt{\sigma_i\cdot \sigma_j}
Parameters
----------
xs : array-like
Mole fractions of all components, [-]
sigmas : array-like
Surface tensions of all components, [N/m]
rhoms : array-like
Molar densities of all components, [mol/m^3]
Returns
-------
sigma : float
Air-liquid surface tension of mixture, [N/m]
Notes
-----
DIPPR Procedure 7C: Method for the Surface Tension of Nonaqueous Liquid
Mixtures
Becomes less accurate as liquid-liquid critical solution temperature is
approached. DIPPR Evaluation: 3-4% AARD, from 107 nonaqueous binary
systems, 1284 points. Internally, densities are converted to kmol/m^3. The
Amgat function is used to obtain liquid mixture density in this equation.
Raises a ZeroDivisionError if either molar volume are zero, and a
ValueError if a surface tensions of a pure component is negative.
Examples
--------
>>> Winterfeld_Scriven_Davis([0.1606, 0.8394], [0.01547, 0.02877],
... [8610., 15530.])
0.024967388450439817
References
----------
.. [1] Winterfeld, P. H., L. E. Scriven, and H. T. Davis. "An Approximate
Theory of Interfacial Tensions of Multicomponent Systems: Applications
to Binary Liquid-Vapor Tensions." AIChE Journal 24, no. 6
(November 1, 1978): 1010-14. doi:10.1002/aic.690240610.
.. [2] Danner, Ronald P, and Design Institute for Physical Property Data.
Manual for Predicting Chemical Process Design Data. New York, N.Y, 1982.
'''
if not none_and_length_check([xs, sigmas, rhoms]):
raise Exception('Function inputs are incorrect format')
rhoms = [i/1E3 for i in rhoms]
Vms = [(i)**-1 for i in rhoms]
rho = 1./mixing_simple(xs, Vms)
sigma = 0
for i in range(len(xs)):
for j in range(len(xs)):
sigma += rho**2*xs[i]/rhoms[i]*xs[j]/rhoms[j]*(sigmas[j]*sigmas[i])**0.5
return sigma
def Winterfeld_Scriven_Davis(xs, sigmas, rhoms):
r'''Calculates surface tension of a liquid mixture according to
mixing rules in [1]_ and also in [2]_.
.. math::
\sigma_M = \sum_i \sum_j \frac{1}{V_L^{L2}}\left(x_i V_i \right)
\left( x_jV_j\right)\sqrt{\sigma_i\cdot \sigma_j}
Parameters
----------
xs : array-like
Mole fractions of all components, [-]
sigmas : array-like
Surface tensions of all components, [N/m]
rhoms : array-like
Molar densities of all components, [mol/m^3]
Returns
-------
sigma : float
Air-liquid surface tension of mixture, [N/m]
Notes
-----
DIPPR Procedure 7C: Method for the Surface Tension of Nonaqueous Liquid
Mixtures
Becomes less accurate as liquid-liquid critical solution temperature is
approached. DIPPR Evaluation: 3-4% AARD, from 107 nonaqueous binary
systems, 1284 points. Internally, densities are converted to kmol/m^3. The
Amgat function is used to obtain liquid mixture density in this equation.
Raises a ZeroDivisionError if either molar volume are zero, and a
ValueError if a surface tensions of a pure component is negative.
Examples
--------
>>> Winterfeld_Scriven_Davis([0.1606, 0.8394], [0.01547, 0.02877],
... [8610., 15530.])
0.024967388450439817
References
----------
.. [1] Winterfeld, P. H., L. E. Scriven, and H. T. Davis. "An Approximate
Theory of Interfacial Tensions of Multicomponent Systems: Applications
to Binary Liquid-Vapor Tensions." AIChE Journal 24, no. 6
(November 1, 1978): 1010-14. doi:10.1002/aic.690240610.
.. [2] Danner, Ronald P, and Design Institute for Physical Property Data.
Manual for Predicting Chemical Process Design Data. New York, N.Y, 1982.
'''
if not none_and_length_check([xs, sigmas, rhoms]):
raise Exception('Function inputs are incorrect format')
rhoms = [i/1E3 for i in rhoms]
Vms = [(i)**-1 for i in rhoms]
rho = 1./mixing_simple(xs, Vms)
sigma = 0
for i in range(len(xs)):
for j in range(len(xs)):
sigma += rho**2*xs[i]/rhoms[i]*xs[j]/rhoms[j]*(sigmas[j]*sigmas[i])**0.5
return sigma
def calculate(self, T, P, zs, ws, method):
if method == SIMPLE:
sigmas = [i(T) for i in self.SurfaceTensions]
return mixing_simple(zs, sigmas)
elif method == DIGUILIOTEJA:
return Diguilio_Teja(T=T,
xs=zs,
sigmas_Tb=self.sigmas_Tb,
Tbs=self.Tbs,
Tcs=self.Tcs)
elif method == WINTERFELDSCRIVENDAVIS:
sigmas = [i(T) for i in self.SurfaceTensions]
rhoms = [1. / i(T, P) for i in self.VolumeLiquids]
return Winterfeld_Scriven_Davis(zs, sigmas, rhoms)
else:
raise Exception('Method not valid')
def calculate(self, T, P, zs, ws, method):
r'''Method to calculate surface tension of a liquid mixture at
temperature `T`, pressure `P`, mole fractions `zs` and weight fractions
`ws` with a given method.
This method has no exception handling; see `mixture_property`
for that.
Parameters
----------
T : float
Temperature at which to calculate the property, [K]
P : float
Pressure at which to calculate the property, [Pa]
zs : list[float]
Mole fractions of all species in the mixture, [-]
ws : list[float]
Weight fractions of all species in the mixture, [-]
method : str
Name of the method to use
Returns
-------
sigma : float
Surface tension of the liquid at given conditions, [N/m]
'''
if method == SIMPLE:
sigmas = [i(T) for i in self.SurfaceTensions]
return mixing_simple(zs, sigmas)
elif method == DIGUILIOTEJA:
return Diguilio_Teja(T=T,
xs=zs,
sigmas_Tb=self.sigmas_Tb,
Tbs=self.Tbs,
Tcs=self.Tcs)
elif method == WINTERFELDSCRIVENDAVIS:
sigmas = [i(T) for i in self.SurfaceTensions]
rhoms = [1. / i(T, P) for i in self.VolumeLiquids]
return Winterfeld_Scriven_Davis(zs, sigmas, rhoms)
else:
raise Exception('Method not valid')
def omega_mixture(omegas,
zs,
CASRNs=None,
Method=None,
AvailableMethods=False):
# TODO Use or remove CASRNs argument
r'''This function handles the calculation of a mixture's acentric factor.
Calculation is based on the omegas provided for each pure component. Will
automatically select a method to use if no Method is provided;
returns None if insufficient data is available.
Examples
--------
>>> omega_mixture([0.025, 0.12], [0.3, 0.7])
0.0915
Parameters
----------
omegas : array-like
acentric factors of each component, [-]
zs : array-like
mole fractions of each component, [-]
CASRNs: list of strings
CASRNs, not currently used [-]
Returns
-------
omega : float
acentric factor of the mixture, [-]
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. Only 'SIMPLE' is accepted so far.
All valid values are also held in the list omega_mixture_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
Notes
-----
The only data used in the methods implemented to date are mole fractions
and pure-component omegas. An alternate definition could be based on
the dew point or bubble point of a multicomponent mixture, but this has
not been done to date.
References
----------
.. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition.
New York: McGraw-Hill Professional, 2000.
'''
def list_methods():
''' List methods available for calculating a mixture's acentric
factor, omega '''
methods = []
if none_and_length_check([zs, omegas]):
methods.append('SIMPLE')
methods.append('NONE')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == 'SIMPLE':
_omega = mixing_simple(zs, omegas)
elif Method == 'NONE':
_omega = None
else:
raise Exception('Failure in in function')
return _omega
def Diguilio_Teja(T, xs, sigmas_Tb, Tbs, Tcs):
r'''Calculates surface tension of a liquid mixture according to
mixing rules in [1]_.
.. math::
\sigma = 1.002855(T^*)^{1.118091} \frac{T}{T_b} \sigma_r
T^* = \frac{(T_c/T)-1}{(T_c/T_b)-1}
\sigma_r = \sum x_i \sigma_i
T_b = \sum x_i T_{b,i}
T_c = \sum x_i T_{c,i}
Parameters
----------
T : float
Temperature of fluid [K]
xs : array-like
Mole fractions of all components
sigmas_Tb : array-like
Surface tensions of all components at the boiling point, [N/m]
Tbs : array-like
Boiling temperatures of all components, [K]
Tcs : array-like
Critical temperatures of all components, [K]
Returns
-------
sigma : float
Air-liquid surface tension of mixture, [N/m]
Notes
-----
Simple model, however it has 0 citations. Gives similar results to the
`Winterfeld_Scriven_Davis` model.
Raises a ValueError if temperature is greater than the mixture's critical
temperature or if the given temperature is negative, or if the mixture's
boiling temperature is higher than its critical temperature.
Examples
--------
>>> Diguilio_Teja(T=298.15, xs=[0.1606, 0.8394],
... sigmas_Tb=[0.01424, 0.02530], Tbs=[309.21, 312.95], Tcs=[469.7, 508.0])
0.025716823875045505
References
----------
.. [1] Diguilio, Ralph, and Amyn S. Teja. "Correlation and Prediction of
the Surface Tensions of Mixtures." The Chemical Engineering Journal 38,
no. 3 (July 1988): 205-8. doi:10.1016/0300-9467(88)80079-0.
'''
if not none_and_length_check([xs, sigmas_Tb, Tbs, Tcs]):
raise Exception('Function inputs are incorrect format')
Tc = mixing_simple(xs, Tcs)
Tb = mixing_simple(xs, Tbs)
sigmar = mixing_simple(xs, sigmas_Tb)
Tst = (Tc / T - 1.) / (Tc / Tb - 1)
sigma = 1.002855 * Tst**1.118091 * (T / Tb) * sigmar
return sigma
def surface_tension_mixture(T=None,
xs=[],
sigmas=[],
rhoms=[],
Tcs=[],
Tbs=[],
sigmas_Tb=[],
CASRNs=None,
AvailableMethods=False,
Method=None):
r'''This function handles the calculation of a mixture's surface tension.
Calculation is based on the surface tensions provided for each pure
component. Will automatically select a method to use if no Method is
provided; returns None if insufficient data is available.
Prefered method is `Winterfeld_Scriven_Davis` which requires mole
fractions, pure component surface tensions, and the molar density of each
pure component. `Diguilio_Teja` is of similar accuracy, but requires
the surface tensions of pure components at their boiling points, as well
as boiling points and critical points and mole fractions. An ideal mixing
rule based on mole fractions, `Simple`, is also available and is still
relatively accurate.
Examples
--------
>>> surface_tension_mixture(xs=[0.1606, 0.8394], sigmas=[0.01547, 0.02877])
0.02663402
Parameters
----------
T : float, optional
Temperature of fluid [K]
xs : array-like
Mole fractions of all components
sigmas : array-like, optional
Surface tensions of all components, [N/m]
rhoms : array-like, optional
Molar densities of all components, [mol/m^3]
Tcs : array-like, optional
Critical temperatures of all components, [K]
Tbs : array-like, optional
Boiling temperatures of all components, [K]
sigmas_Tb : array-like, optional
Surface tensions of all components at the boiling point, [N/m]
CASRNs : list of strings, optional
CASRNs, not currently used [-]
Returns
-------
sigma : float
Air-liquid surface tension of mixture, [N/m]
methods : list, only returned if AvailableMethods == True
List of methods which can be used to obtain sigma with the given inputs
Other Parameters
----------------
Method : string, optional
A string for the method name to use, as defined by constants in
surface_tension_mixture_methods
AvailableMethods : bool, optional
If True, function will determine which methods can be used to obtain
sigma for the desired chemical, and will return methods instead of
sigma
Notes
-----
References
----------
.. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition.
New York: McGraw-Hill Professional, 2000.
'''
def list_methods():
methods = []
if none_and_length_check([xs, sigmas, rhoms]):
methods.append(WINTERFELDSCRIVENDAVIS)
if T and none_and_length_check([xs, sigmas_Tb, Tbs, Tcs]):
methods.append(DIGUILIOTEJA)
if none_and_length_check([xs, sigmas]):
methods.append(SIMPLE)
methods.append(NONE)
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == SIMPLE:
sigma = mixing_simple(xs, sigmas)
elif Method == WINTERFELDSCRIVENDAVIS:
sigma = Winterfeld_Scriven_Davis(xs, sigmas, rhoms)
elif Method == DIGUILIOTEJA:
sigma = Diguilio_Teja(T=T,
xs=xs,
sigmas_Tb=sigmas_Tb,
Tbs=Tbs,
Tcs=Tcs)
elif Method == NONE:
sigma = None
else:
raise Exception('Failure in in function')
return sigma
def omega_mixture(omegas, zs, CASRNs=None, Method=None,
AvailableMethods=False):
r'''This function handles the calculation of a mixture's acentric factor.
Calculation is based on the omegas provided for each pure component. Will
automatically select a method to use if no Method is provided;
returns None if insufficient data is available.
Examples
--------
>>> omega_mixture([0.025, 0.12], [0.3, 0.7])
0.0915
Parameters
----------
omegas : array-like
acentric factors of each component, [-]
zs : array-like
mole fractions of each component, [-]
CASRNs: list of strings
CASRNs, not currently used [-]
Returns
-------
omega : float
acentric factor of the mixture, [-]
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. Only 'SIMPLE' is accepted so far.
All valid values are also held in the list omega_mixture_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
Notes
-----
The only data used in the methods implemented to date are mole fractions
and pure-component omegas. An alternate definition could be based on
the dew point or bubble point of a multicomponent mixture, but this has
not been done to date.
References
----------
.. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition.
New York: McGraw-Hill Professional, 2000.
'''
def list_methods():
methods = []
if none_and_length_check([zs, omegas]):
methods.append('SIMPLE')
methods.append('NONE')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == 'SIMPLE':
_omega = mixing_simple(zs, omegas)
elif Method == 'NONE':
_omega = None
else:
raise Exception('Failure in in function')
return _omega
def Diguilio_Teja(T, xs, sigmas_Tb, Tbs, Tcs):
r'''Calculates surface tension of a liquid mixture according to
mixing rules in [1]_.
.. math::
\sigma = 1.002855(T^*)^{1.118091} \frac{T}{T_b} \sigma_r
T^* = \frac{(T_c/T)-1}{(T_c/T_b)-1}
\sigma_r = \sum x_i \sigma_i
T_b = \sum x_i T_{b,i}
T_c = \sum x_i T_{c,i}
Parameters
----------
T : float
Temperature of fluid [K]
xs : array-like
Mole fractions of all components
sigmas_Tb : array-like
Surface tensions of all components at the boiling point, [N/m]
Tbs : array-like
Boiling temperatures of all components, [K]
Tcs : array-like
Critical temperatures of all components, [K]
Returns
-------
sigma : float
Air-liquid surface tension of mixture, [N/m]
Notes
-----
Simple model, however it has 0 citations. Gives similar results to the
`Winterfeld_Scriven_Davis` model.
Raises a ValueError if temperature is greater than the mixture's critical
temperature or if the given temperature is negative, or if the mixture's
boiling temperature is higher than its critical temperature.
Examples
--------
>>> Diguilio_Teja(T=298.15, xs=[0.1606, 0.8394],
... sigmas_Tb=[0.01424, 0.02530], Tbs=[309.21, 312.95], Tcs=[469.7, 508.0])
0.025716823875045505
References
----------
.. [1] Diguilio, Ralph, and Amyn S. Teja. "Correlation and Prediction of
the Surface Tensions of Mixtures." The Chemical Engineering Journal 38,
no. 3 (July 1988): 205-8. doi:10.1016/0300-9467(88)80079-0.
'''
if not none_and_length_check([xs, sigmas_Tb, Tbs, Tcs]):
raise Exception('Function inputs are incorrect format')
Tc = mixing_simple(xs, Tcs)
Tb = mixing_simple(xs, Tbs)
sigmar = mixing_simple(xs, sigmas_Tb)
Tst = (Tc/T - 1.)/(Tc/Tb - 1)
sigma = 1.002855*Tst**1.118091*(T/Tb)*sigmar
return sigma
def surface_tension_mixture(T=None, xs=[], sigmas=[], rhoms=[],
Tcs=[], Tbs=[], sigmas_Tb=[], CASRNs=None,
AvailableMethods=False, Method=None):
r'''This function handles the calculation of a mixture's surface tension.
Calculation is based on the surface tensions provided for each pure
component. Will automatically select a method to use if no Method is
provided; returns None if insufficient data is available.
Prefered method is `Winterfeld_Scriven_Davis` which requires mole
fractions, pure component surface tensions, and the molar density of each
pure component. `Diguilio_Teja` is of similar accuracy, but requires
the surface tensions of pure components at their boiling points, as well
as boiling points and critical points and mole fractions. An ideal mixing
rule based on mole fractions, `Simple`, is also available and is still
relatively accurate.
Examples
--------
>>> surface_tension_mixture(xs=[0.1606, 0.8394], sigmas=[0.01547, 0.02877])
0.02663402
Parameters
----------
T : float, optional
Temperature of fluid [K]
xs : array-like
Mole fractions of all components
sigmas : array-like, optional
Surface tensions of all components, [N/m]
rhoms : array-like, optional
Molar densities of all components, [mol/m^3]
Tcs : array-like, optional
Critical temperatures of all components, [K]
Tbs : array-like, optional
Boiling temperatures of all components, [K]
sigmas_Tb : array-like, optional
Surface tensions of all components at the boiling point, [N/m]
CASRNs : list of strings, optional
CASRNs, not currently used [-]
Returns
-------
sigma : float
Air-liquid surface tension of mixture, [N/m]
methods : list, only returned if AvailableMethods == True
List of methods which can be used to obtain sigma with the given inputs
Other Parameters
----------------
Method : string, optional
A string for the method name to use, as defined by constants in
surface_tension_mixture_methods
AvailableMethods : bool, optional
If True, function will determine which methods can be used to obtain
sigma for the desired chemical, and will return methods instead of
sigma
Notes
-----
References
----------
.. [1] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition.
New York: McGraw-Hill Professional, 2000.
'''
def list_methods():
methods = []
if none_and_length_check([xs, sigmas, rhoms]):
methods.append(WINTERFELDSCRIVENDAVIS)
if T and none_and_length_check([xs, sigmas_Tb, Tbs, Tcs]):
methods.append(DIGUILIOTEJA)
if none_and_length_check([xs, sigmas]):
methods.append(SIMPLE)
methods.append(NONE)
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
if Method == SIMPLE:
sigma = mixing_simple(xs, sigmas)
elif Method == WINTERFELDSCRIVENDAVIS:
sigma = Winterfeld_Scriven_Davis(xs, sigmas, rhoms)
elif Method == DIGUILIOTEJA:
sigma = Diguilio_Teja(T=T, xs=xs, sigmas_Tb=sigmas_Tb, Tbs=Tbs, Tcs=Tcs)
elif Method == NONE:
sigma = None
else:
raise Exception('Failure in in function')
return sigma
