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
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
def list_methods():
methods = []
if none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
if none_and_length_check([Tcs]) and all([T >= i for i in Tcs]):
methods.append('SUPERCRITICAL_T')
if none_and_length_check([Pcs]) and all([P >= i for i in Pcs]):
methods.append('SUPERCRITICAL_P')
if none_and_length_check([zs, Tcs]) and any([T > Tc for Tc in Tcs]):
methods.append('IDEAL_VLE_SUPERCRITICAL')
methods.append('NONE')
return methods
def list_methods():
methods = []
if none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
if none_and_length_check([Tcs]) and all([T >= i for i in Tcs]):
methods.append('SUPERCRITICAL_T')
if none_and_length_check([Pcs]) and all([P >= i for i in Pcs]):
methods.append('SUPERCRITICAL_P')
if none_and_length_check((zs, Tcs)) and any([T > Tc for Tc in Tcs]):
methods.append('IDEAL_VLE_SUPERCRITICAL')
methods.append('NONE')
return methods
def list_methods():
methods = []
if none_and_length_check((Psats, zs)):
methods.append(IDEALVLE)
if none_and_length_check([Tcs]) and all([T >= i for i in Tcs]):
methods.append(SUPERCRITICALT)
if none_and_length_check([Pcs]) and all([P >= i for i in Pcs]):
methods.append(SUPERCRITICALP)
if none_and_length_check((zs, Tcs)) and any([T > Tc for Tc in Tcs]):
methods.append(IDEALVLESUPERCRITICAL)
methods.append(NONE)
return methods
def load_all_methods(self):
methods = []
methods.append(SIMPLE) # Needs sigma
methods.append(
WINTERFELDSCRIVENDAVIS) # Nothing to load, needs rhoms, sigma
if none_and_length_check((self.Tbs, self.Tcs)):
self.sigmas_Tb = [
i(Tb) for i, Tb in zip(self.SurfaceTensions, self.Tbs)
]
# Unlikely but necessary to check all values were calculable
if none_and_length_check([self.sigmas_Tb]):
methods.append(DIGUILIOTEJA)
self.all_methods = set(methods)
def flash(P, zs, Psats, fugacities=None, gammas=None):
if not fugacities:
fugacities = [1 for i in range(len(zs))]
if not gammas:
gammas = [1 for i in range(len(zs))]
if not none_and_length_check((zs, Psats, fugacities, gammas)):
raise Exception('Input dimentions are inconsistent or some input parameters are missing.')
ks = [K(P, Psats[i], fugacities[i], gammas[i]) for i in range(len(zs))]
def valid_range(zs, ks):
valid = True
if sum([zs[i]*ks[i] for i in range(len(ks))]) < 1:
valid = False
if sum([zs[i]/ks[i] for i in range(len(ks))]) < 1:
valid = False
return valid
if not valid_range(zs, ks):
raise Exception('Solution does not exist')
# zs = [0.5, 0.3, 0.2] practice solution
# ks = [1.685, 0.742, 0.532]
x0 = np.array([.5])
V_over_F = fsolve(Rachford_Rice_flash_error, x0=x0, args=(zs, ks))[0]
if V_over_F < 0:
# print zs, ks
raise Exception('V_over_F is negative!')
xs = [zs[i]/(1+V_over_F*(ks[i]-1)) for i in range(len(zs))]
ys = [ks[i]*xs[i] for i in range(len(zs))]
return xs, ys, V_over_F
def list_methods():
methods = []
if none_and_length_check([Tms]):
methods.append('Maximum')
methods.append('Simple')
methods.append('None')
return methods
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 list_methods():
methods = []
if CASRNs:
CASRNs2 = list(CASRNs)
UFLs2 = list(UFLs)
for i in inerts:
if i in CASRNs2:
ind = CASRNs.index(i)
CASRNs2.remove(i)
UFLs2.remove(UFLs[ind])
if none_and_length_check([UFLs2]):
methods.append('Summed Inverse, inerts removed')
if none_and_length_check([UFLs, ys]):
methods.append('Summed Inverse')
methods.append('None')
return methods
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 list_methods():
methods = []
if none_and_length_check([Tms]):
methods.append('Maximum')
methods.append('Simple')
methods.append('None')
return methods
def list_methods():
''' List methods available to identify the phase of a mixture '''
methods = []
if Psats and none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
if (Tcs and none_and_length_check([Tcs])
and all([T >= i for i in Tcs])):
methods.append('SUPERCRITICAL_T')
if (Pcs and none_and_length_check([Pcs])
and all([P >= i for i in Pcs])):
methods.append('SUPERCRITICAL_P')
if (Tcs and none_and_length_check([zs, Tcs])
and any([T > Tc for Tc in Tcs])):
methods.append('IDEAL_VLE_SUPERCRITICAL')
methods.append('NONE')
return methods
def flash(P, zs, Psats, fugacities=None, gammas=None):
if not fugacities:
fugacities = [1 for i in range(len(zs))]
if not gammas:
gammas = [1 for i in range(len(zs))]
if not none_and_length_check((zs, Psats, fugacities, gammas)):
raise Exception(
'Input dimentions are inconsistent or some input parameters are missing.'
)
ks = [K(P, Psats[i], fugacities[i], gammas[i]) for i in range(len(zs))]
def valid_range(zs, ks):
valid = True
if sum([zs[i] * ks[i] for i in range(len(ks))]) < 1:
valid = False
if sum([zs[i] / ks[i] for i in range(len(ks))]) < 1:
valid = False
return valid
if not valid_range(zs, ks):
raise Exception('Solution does not exist')
# zs = [0.5, 0.3, 0.2] practice solution
# ks = [1.685, 0.742, 0.532]
x0 = np.array([.5])
V_over_F = fsolve(Rachford_Rice_flash_error, x0=x0, args=(zs, ks))[0]
if V_over_F < 0:
# print zs, ks
raise Exception('V_over_F is negative!')
xs = [zs[i] / (1 + V_over_F * (ks[i] - 1)) for i in range(len(zs))]
ys = [ks[i] * xs[i] for i in range(len(zs))]
return xs, ys, V_over_F
def list_methods():
''' List methods available for calculating bubble pressure '''
methods = []
if none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
methods.append('NONE')
return methods
def list_methods():
''' List methods availble for calculating mixture dew point '''
methods = []
if none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
methods.append('NONE')
return methods
def flash(P, zs, Psats):
'''
Parameters
----------
P : list[float]?
Pressure, [-]
zs : list[float]
Overall mole fractions of all species, [-]
Psats : list[float]?
Saturation pressure, [-]
Returns
-------
xs : list[float]
Mole fractions of each species in the liquid phase, [-]
ys : list[float]
Mole fractions of each species in the vapor phase, [-]
V_over_F : float
Vapor fraction solution [-]
'''
# if not fugacities:
# fugacities = [1 for i in range(len(zs))]
# if not gammas:
# gammas = [1 for i in range(len(zs))]
if not none_and_length_check((zs, Psats)):
raise Exception('Input dimentions are inconsistent or some input '
'parameters are missing.')
Ks = [K_value(P=P, Psat=Psats[i]) for i in range(len(zs))]
def valid_range(zs, Ks):
''' Determines if zs and Ks are valid for this calculation
Parameters
----------
zs : list[float]
Overall mole fractions of all species, [-]
Ks : list[float]
Equilibrium K-values, [-]
Returns
-------
valid : bool
True if arguments are valid, False otherwise
'''
valid = True
if sum([zs[i] * Ks[i] for i in range(len(Ks))]) < 1:
valid = False
if sum([zs[i] / Ks[i] for i in range(len(Ks))]) < 1:
valid = False
return valid
if not valid_range(zs, Ks):
raise Exception('Solution does not exist')
V_over_F, xs, ys = flash_inner_loop(zs=zs, Ks=Ks)
if V_over_F < 0:
raise Exception('V_over_F is negative!')
return xs, ys, V_over_F
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
def load_all_methods(self):
r'''Method to initialize the object by precomputing any values which
may be used repeatedly and by retrieving mixture-specific variables.
All data are stored as attributes. This method also sets :obj:`Tmin`,
:obj:`Tmax`, and :obj:`all_methods` as a set of methods which should
work to calculate the property.
Called on initialization only. See the source code for the variables at
which the coefficients are stored. The coefficients can safely be
altered once the class is initialized. This method can be called again
to reset the parameters.
'''
methods = []
methods.append(SIMPLE) # Needs sigma
methods.append(
WINTERFELDSCRIVENDAVIS) # Nothing to load, needs rhoms, sigma
if none_and_length_check((self.Tbs, self.Tcs)):
self.sigmas_Tb = [
i(Tb) for i, Tb in zip(self.SurfaceTensions, self.Tbs)
]
if none_and_length_check([self.sigmas_Tb]):
methods.append(DIGUILIOTEJA)
self.all_methods = set(methods)
def dew_at_T(zs, Psats, fugacities=None, gammas=None):
'''
>>> dew_at_T([0.5, 0.5], [1400, 7000])
2333.3333333333335
>>> dew_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75])
2381.443298969072
>>> dew_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75], fugacities=[.995, 0.98])
2401.621874512658
'''
if not fugacities:
fugacities = [1 for i in range(len(Psats))]
if not gammas:
gammas = [1 for i in range(len(Psats))]
if not none_and_length_check((zs, Psats, fugacities, gammas)):
raise Exception('Input dimentions are inconsistent or some input parameters are missing.')
P = 1/sum(zs[i]*fugacities[i]/Psats[i]/gammas[i] for i in range(len(zs)))
return P
def bubble_at_T(zs, Psats, fugacities=None, gammas=None):
'''
>>> bubble_at_T([0.5, 0.5], [1400, 7000])
4200.0
>>> bubble_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75])
3395.0
>>> bubble_at_T([0.5, 0.5], [1400, 7000], gammas=[1.1, .75], fugacities=[.995, 0.98])
3452.440775305097
'''
if not fugacities:
fugacities = [1 for i in range(len(Psats))]
if not gammas:
gammas = [1 for i in range(len(Psats))]
if not none_and_length_check((zs, Psats, fugacities, gammas)):
raise Exception('Input dimentions are inconsistent or some input parameters are missing.')
P = sum(zs[i]*Psats[i]*gammas[i]/fugacities[i] for i in range(len(zs)))
return P
def flash(P, zs, Psats, fugacities=None, gammas=None):
if not fugacities:
fugacities = [1 for i in range(len(zs))]
if not gammas:
gammas = [1 for i in range(len(zs))]
if not none_and_length_check((zs, Psats, fugacities, gammas)):
raise Exception('Input dimentions are inconsistent or some input parameters are missing.')
Ks = [K(P, Psats[i], fugacities[i], gammas[i]) for i in range(len(zs))]
def valid_range(zs, Ks):
valid = True
if sum([zs[i]*Ks[i] for i in range(len(Ks))]) < 1:
valid = False
if sum([zs[i]/Ks[i] for i in range(len(Ks))]) < 1:
valid = False
return valid
if not valid_range(zs, Ks):
raise Exception('Solution does not exist')
V_over_F, xs, ys = flash_inner_loop(zs=zs, Ks=Ks)
if V_over_F < 0:
raise Exception('V_over_F is negative!')
return xs, ys, V_over_F
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 list_methods():
methods = []
if none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
methods.append('NONE')
return methods
def list_methods():
methods = []
if none_and_length_check([zs, omegas]):
methods.append('SIMPLE')
methods.append('NONE')
return methods
def list_methods():
methods = []
if none_and_length_check((Psats, zs)):
methods.append(IDEALVLE)
methods.append(NONE)
return methods
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 list_methods():
methods = []
if none_and_length_check([zs, omegas]):
methods.append('SIMPLE')
methods.append('NONE')
return methods
def list_methods():
methods = []
if none_and_length_check((Psats, zs)):
methods.append('IDEAL_VLE')
methods.append('NONE')
return methods