Merge pull request #93 from BioSTEAMDevelopmentGroup/EOS-mixture

Add EOS mixture options

thermosteam/__init__.py

@@ -51,26 +51,26 @@
 from ._chemical import Chemical
 from ._chemicals import Chemicals, CompiledChemicals
 from ._thermal_condition import ThermalCondition
-from . import mixture
-from .mixture import Mixture
 from ._thermo import Thermo, IdealThermo
 from ._settings import settings, ProcessSettings
 from ._thermo_data import ThermoData
 from . import (
     indexer,
     reaction,
-    equilibrium
+    equilibrium,
+    mixture,
 )
 from ._stream import Stream
 from ._heat_and_power import Heat, Power
 from ._multi_stream import MultiStream
 from .base import functor
 from .reaction import *
 from .equilibrium import * 
+from .mixture import *
 
 __all__ = ('Chemical', 'ChemicalData', 'Chemicals', 'CompiledChemicals', 'Mixture', 'Thermo', 
            'IdealThermo', 'Stream', 'MultiStream', 'Heat', 'Power', 'ThermalCondition', 'ProcessSettings',
-           'mixture', 'ThermoData', *reaction.__all__, *equilibrium.__all__, 
+           'mixture', 'ThermoData', *reaction.__all__, *equilibrium.__all__,  *mixture.__all__,
            'indexer', 'settings', 'functor', 'functors', 'chemicals', 'base', 
            'equilibrium', 'units_of_measure', 'exceptions', 'functional', 
            'reaction', 'constants', 'utils', 'separations')

thermosteam/_settings.py

@@ -63,8 +63,7 @@ class ProcessSettings:
     >>> settings.thermo.show()
     Thermo(
         chemicals=CompiledChemicals([Water]),
-        mixture=Mixture(
-            rule='ideal', ...
+        mixture=IdealMixture(...
             include_excess_energies=False
         ),
         Gamma=DortmundActivityCoefficients,
@@ -80,8 +79,7 @@ class ProcessSettings:
     Access defined mixture property algorithm:
         
     >>> settings.mixture.show()
-    Mixture(
-        rule='ideal', ...
+    IdealMixture(...
         include_excess_energies=False
     )
 

thermosteam/_thermo.py

@@ -12,7 +12,7 @@
 from . import equilibrium as eq
 from ._chemical import Chemical
 from ._chemicals import Chemicals
-from .mixture import Mixture
+from .mixture import Mixture, IdealMixture
 from .utils import read_only, cucumber
 
 __all__ = ('Thermo', 'IdealThermo')
@@ -49,8 +49,7 @@ class Thermo:
     >>> thermo.show() 
     Thermo(
         chemicals=CompiledChemicals([Ethanol, Water]),
-        mixture=Mixture(
-            rule='ideal', ...
+        mixture=IdealMixture(...
             include_excess_energies=False
         ),
         Gamma=DortmundActivityCoefficients,
@@ -66,8 +65,7 @@ class Thermo:
     >>> ideal.show()
     IdealThermo(
         chemicals=CompiledChemicals([Ethanol, Water]),
-        mixture=Mixture(
-            rule='ideal', ...
+        mixture=IdealMixture(...
             include_excess_energies=False
         ),
     )
@@ -88,10 +86,10 @@ class Thermo:
     >>> # Modified Roult's law:                 
     >>> tmo.settings.set_thermo(thermo)
     >>> stream = tmo.Stream('stream', Water=100, Ethanol=100)
-    >>> stream.vle(T=360, P=101325) 
+    >>> stream.vle(T=361, P=101325) 
     >>> stream.show()
     MultiStream: stream
-    phases: ('g', 'l'), T: 360 K, P: 101325 Pa
+    phases: ('g', 'l'), T: 361 K, P: 101325 Pa
     flow (kmol/hr): (g) Ethanol  100
                         Water    100
     
@@ -102,8 +100,7 @@ class Thermo:
     >>> thermo.show()
     Thermo(
         chemicals=CompiledChemicals([Ethanol, Water]),
-        mixture=Mixture(
-            rule='ideal', ...
+        mixture=IdealMixture(...
             include_excess_energies=False
         ),
         Gamma=DortmundActivityCoefficients,
@@ -138,7 +135,7 @@ def __init__(self, chemicals, mixture=None,
         if PCF is None: PCF = eq.MockPoyintingCorrectionFactors
         if not isinstance(chemicals, Chemicals): chemicals = Chemicals(chemicals, cache)
         if not mixture:
-            mixture = Mixture.from_chemicals(chemicals)
+            mixture = IdealMixture.from_chemicals(chemicals)
         elif not isinstance(mixture, Mixture): # pragma: no cover
             raise ValueError(f"mixture must be a '{Mixture.__name__}' object")
         chemicals.compile(skip_checks=skip_checks)

thermosteam/equilibrium/poyinting_correction_factors.py

@@ -84,7 +84,20 @@ class IdealGasPoyintingCorrectionFactors(PoyintingCorrectionFactors):
     __slots__ = ('_chemicals',)
 
     def __call__(self, T, P, Psats=None):
-        vls = np.array([i.V('l', T, P) for i in self._chemicals], dtype=float)
+        vls = []
+        chemicals = []
+        index = []
+        for i, chemical in enumerate(self._chemicals):
+            try: vls.append(chemical.V('l', T, P))
+            except: continue
+            chemicals.append(chemical)
+            index.append(i)
+        vls = np.array(vls, dtype=float)
         if Psats is None:
-            Psats = np.array([i.Psat(T) for i in self._chemicals], dtype=float)
-        return ideal_gas_poyinting_correction_factors(T, P, vls, Psats)
+            Psats = np.array([i.Psat(T) for i in chemicals], dtype=float)
+        else:
+            Psats = Psats[index]
+        pcf = np.ones(len(self._chemicals))
+        pcf[index] = ideal_gas_poyinting_correction_factors(T, P, vls, Psats)
+        return pcf
+

thermosteam/equilibrium/vle.py

@@ -757,7 +757,8 @@ def set_TV(self, T, V):
 
             self._P = thermal_condition.P = P
             set_flows(self._vapor_mol, self._liquid_mol, self._index, v, mol)
-            self._H_hat = self.mixture.xH(self._phase_data, T, P) / self._F_mass
+            try: self._H_hat = self.mixture.xH(self._phase_data, T, P) / self._F_mass
+            except: pass
 
     def set_TH(self, T, H):
         self._setup()
@@ -914,7 +915,8 @@ def set_PV(self, P, V):
                     v = self._v
             self._T = thermal_condition.T = T
             set_flows(vapor_mol, liquid_mol, index, v, mol)
-            self._H_hat = self.mixture.xH(self._phase_data, T, P)/self._F_mass
+            try: self._H_hat = self.mixture.xH(self._phase_data, T, P)/self._F_mass
+            except: pass
 
     def set_PS(self, P, S, stacklevel=0):
         self._setup()