Fix some bugs in the modular properties implementation (#1425)

* Fixing bug in modular phase equilibrium list * Add regression tests * Fix unrelated typo (cherry picked from commit 2ac6417)
IDAES · Jun 6, 2024 · 6fdb6be · 6fdb6be
1 parent 16bd4e6
commit 6fdb6be
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Showing 19 changed files with 231 additions and 101 deletions.
diff --git a/idaes/core/util/model_serializer.py b/idaes/core/util/model_serializer.py
@@ -819,7 +819,7 @@ def _read_component(sd, o, wts, lookup=None, suffixes=None, root_name=None):
     if isinstance(o, Suffix):
         if wts.suffix_filter is None or oname in wts.suffix_filter:
             suffixes[odict["__id__"]] = odict["data"]  # is populated
-    else:  # read non-sufix component data
+    else:  # read non-suffix component data
         _read_component_data(odict["data"], o, wts, lookup=lookup, suffixes=suffixes)
 
 

diff --git a/idaes/models/properties/modular_properties/base/generic_property.py b/idaes/models/properties/modular_properties/base/generic_property.py
@@ -700,7 +700,7 @@ def build(self):
                         j,
                     ) in self._phase_component_set:
                         # Component j is in both phases, in equilibrium
-                        pe_dict["PE" + str(counter)] = {j: (pp[0], pp[1])}
+                        pe_dict["PE" + str(counter)] = [j, (pp[0], pp[1])]
                         pe_set.append("PE" + str(counter))
                         counter += 1
 

diff --git a/idaes/models/properties/modular_properties/base/tests/test_generic_property.py b/idaes/models/properties/modular_properties/base/tests/test_generic_property.py
@@ -25,6 +25,7 @@
 from pyomo.util.check_units import assert_units_equivalent
 
 from idaes.models.properties.modular_properties.base.generic_property import (
+    GenericParameterBlock,
     GenericParameterData,
     GenericStateBlock,
     _initialize_critical_props,
@@ -34,18 +35,25 @@
 from idaes.core import (
     declare_process_block_class,
     Component,
+    FlowsheetBlock,
     Phase,
     LiquidPhase,
     VaporPhase,
+    MaterialBalanceType,
     MaterialFlowBasis,
     Solvent,
     PhaseType as PT,
 )
 from idaes.core.util.exceptions import ConfigurationError, PropertyPackageError
-from idaes.models.properties.modular_properties.phase_equil.henry import HenryType
 from idaes.core.base.property_meta import UnitSet
 from idaes.core.initialization import BlockTriangularizationInitializer
 
+from idaes.models.properties.modular_properties.phase_equil.henry import HenryType
+from idaes.models.properties.modular_properties.examples.BT_ideal import (
+    configuration as BTconfig,
+)
+from idaes.models.unit_models.flash import Flash
+
 import idaes.logger as idaeslog
 
 
@@ -494,9 +502,9 @@ def test_phases_in_equilibrium(self):
 
         assert isinstance(m.params.phase_equilibrium_list, dict)
         assert m.params.phase_equilibrium_list == {
-            "PE1": {"a": ("p1", "p2")},
-            "PE2": {"b": ("p1", "p2")},
-            "PE3": {"c": ("p1", "p2")},
+            "PE1": ["a", ("p1", "p2")],
+            "PE2": ["b", ("p1", "p2")],
+            "PE3": ["c", ("p1", "p2")],
         }
 
     @pytest.mark.unit
@@ -1962,3 +1970,23 @@ def build_critical_properties(b, *args, **kwargs):
             "Component declarations.",
         ):
             _initialize_critical_props(m.props[1])
+
+
+@pytest.mark.integration
+def test_phase_component_flash():
+    # Regression test for issue #1423
+    m = ConcreteModel()
+    m.fs = FlowsheetBlock(dynamic=False)
+
+    m.fs.props = GenericParameterBlock(**BTconfig)
+
+    m.fs.flash = Flash(
+        property_package=m.fs.props,
+        material_balance_type=MaterialBalanceType.componentPhase,
+    )
+
+    assert m.fs.props.phase_equilibrium_list == {
+        "PE1": ["benzene", ("Vap", "Liq")],
+        "PE2": ["toluene", ("Vap", "Liq")],
+    }
+    assert isinstance(m.fs.flash, Flash)
diff --git a/idaes/models/properties/modular_properties/base/tests/test_noncondense.py b/idaes/models/properties/modular_properties/base/tests/test_noncondense.py
@@ -243,8 +243,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/base/tests/test_noncondense_PR.py b/idaes/models/properties/modular_properties/base/tests/test_noncondense_PR.py
@@ -233,8 +233,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/base/tests/test_nonvap.py b/idaes/models/properties/modular_properties/base/tests/test_nonvap.py
@@ -244,8 +244,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/base/tests/test_nonvap_PR.py b/idaes/models/properties/modular_properties/base/tests/test_nonvap_PR.py
@@ -233,8 +233,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/base/tests/test_vle.py b/idaes/models/properties/modular_properties/base/tests/test_vle.py
@@ -209,8 +209,8 @@ def test_build(self, model):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"A": ("Vap", "Liq")},
-            "PE2": {"B": ("Vap", "Liq")},
+            "PE1": ["A", ("Vap", "Liq")],
+            "PE2": ["B", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5
@@ -513,9 +513,9 @@ def test_build(self, model):
             assert i in ["PE1", "PE2", "PE3"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"A": ("Vap", "Liq")},
-            "PE2": {"B": ("Vap", "Liq")},
-            "PE3": {"C": ("Vap", "Liq")},
+            "PE1": ["A", ("Vap", "Liq")],
+            "PE2": ["B", ("Vap", "Liq")],
+            "PE3": ["C", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5
@@ -692,9 +692,9 @@ def test_build(self, model):
             assert i in ["PE1", "PE2", "PE3"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"A": ("Vap", "Liq")},
-            "PE2": {"B": ("Vap", "Liq")},
-            "PE3": {"C": ("Vap", "Liq")},
+            "PE1": ["A", ("Vap", "Liq")],
+            "PE2": ["B", ("Vap", "Liq")],
+            "PE3": ["C", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_ASU_PR.py b/idaes/models/properties/modular_properties/examples/tests/test_ASU_PR.py
@@ -121,9 +121,9 @@ def test_build(self):
             assert i in ["PE1", "PE2", "PE3"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"nitrogen": ("Vap", "Liq")},
-            "PE2": {"argon": ("Vap", "Liq")},
-            "PE3": {"oxygen": ("Vap", "Liq")},
+            "PE1": ["nitrogen", ("Vap", "Liq")],
+            "PE2": ["argon", ("Vap", "Liq")],
+            "PE3": ["oxygen", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 101325

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_ASU_PR_Dowling_2015.py b/idaes/models/properties/modular_properties/examples/tests/test_ASU_PR_Dowling_2015.py
@@ -126,9 +126,9 @@ def test_build(self):
             assert i in ["PE1", "PE2", "PE3"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"nitrogen": ("Vap", "Liq")},
-            "PE2": {"argon": ("Vap", "Liq")},
-            "PE3": {"oxygen": ("Vap", "Liq")},
+            "PE1": ["nitrogen", ("Vap", "Liq")],
+            "PE2": ["argon", ("Vap", "Liq")],
+            "PE3": ["oxygen", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 101325

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal.py b/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal.py
@@ -116,8 +116,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FPhx.py b/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FPhx.py
@@ -236,8 +236,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FcPh.py b/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FcPh.py
@@ -237,8 +237,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FcTP.py b/idaes/models/properties/modular_properties/examples/tests/test_BTIdeal_FcTP.py
@@ -234,8 +234,8 @@ def test_build(self):
             assert i in ["PE1", "PE2"]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"benzene": ("Vap", "Liq")},
-            "PE2": {"toluene": ("Vap", "Liq")},
+            "PE1": ["benzene", ("Vap", "Liq")],
+            "PE2": ["toluene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 1e5

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_CO2_H2O_Ideal_VLE.py b/idaes/models/properties/modular_properties/examples/tests/test_CO2_H2O_Ideal_VLE.py
@@ -109,7 +109,7 @@ def test_build(self):
         for i in model.params.phase_equilibrium_idx:
             assert i in ["PE1"]
 
-        assert model.params.phase_equilibrium_list == {"PE1": {"H2O": ("Vap", "Liq")}}
+        assert model.params.phase_equilibrium_list == {"PE1": ["H2O", ("Vap", "Liq")]}
 
         assert model.params.pressure_ref.value == 101325
         assert model.params.temperature_ref.value == 298.15

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_CO2_bmimPF6_PR.py b/idaes/models/properties/modular_properties/examples/tests/test_CO2_bmimPF6_PR.py
@@ -107,7 +107,7 @@ def test_build(self):
             assert i in ["PE1"]
 
         assert model.param.phase_equilibrium_list == {
-            "PE1": {"carbon_dioxide": ("Vap", "Liq")}
+            "PE1": ["carbon_dioxide", ("Vap", "Liq")]
         }
 
         assert model.param.pressure_ref.value == 101325

diff --git a/idaes/models/properties/modular_properties/examples/tests/test_HC_PR.py b/idaes/models/properties/modular_properties/examples/tests/test_HC_PR.py
@@ -197,17 +197,17 @@ def test_build(self):
             ]
 
         assert model.params.phase_equilibrium_list == {
-            "PE1": {"ethane": ("Vap", "Liq")},
-            "PE2": {"propane": ("Vap", "Liq")},
-            "PE3": {"nbutane": ("Vap", "Liq")},
-            "PE4": {"ibutane": ("Vap", "Liq")},
-            "PE5": {"ethylene": ("Vap", "Liq")},
-            "PE6": {"propene": ("Vap", "Liq")},
-            "PE7": {"butene": ("Vap", "Liq")},
-            "PE8": {"pentene": ("Vap", "Liq")},
-            "PE9": {"hexene": ("Vap", "Liq")},
-            "PE10": {"heptene": ("Vap", "Liq")},
-            "PE11": {"octene": ("Vap", "Liq")},
+            "PE1": ["ethane", ("Vap", "Liq")],
+            "PE2": ["propane", ("Vap", "Liq")],
+            "PE3": ["nbutane", ("Vap", "Liq")],
+            "PE4": ["ibutane", ("Vap", "Liq")],
+            "PE5": ["ethylene", ("Vap", "Liq")],
+            "PE6": ["propene", ("Vap", "Liq")],
+            "PE7": ["butene", ("Vap", "Liq")],
+            "PE8": ["pentene", ("Vap", "Liq")],
+            "PE9": ["hexene", ("Vap", "Liq")],
+            "PE10": ["heptene", ("Vap", "Liq")],
+            "PE11": ["octene", ("Vap", "Liq")],
         }
 
         assert model.params.pressure_ref.value == 101325

diff --git a/idaes/models/properties/modular_properties/state_definitions/FTPx.py b/idaes/models/properties/modular_properties/state_definitions/FTPx.py
@@ -469,6 +469,8 @@ def state_initialization(b):
                 K = None
                 break
 
+    # Default is no initialization of VLE
+    vap_frac = None
     if init_VLE:
         raoult_init = False
         if tdew is not None and b.temperature.value > tdew:
@@ -490,9 +492,7 @@ def state_initialization(b):
                 l_only_comps,
                 v_only_comps + henry_conc + henry_other,
             )
-        else:
-            # No way to estimate phase fraction
-            vap_frac = None
+        # else: No way to estimate phase fraction, do nothing
 
     if vap_frac is not None:
         b.phase_frac[v_phase] = vap_frac