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Fix bugs in SmoothVLE2 initialization #1563

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Fix bugs in SmoothVLE2 initialization #1563

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dc4d231
fix bugs in smooth_vle initialization
dallan-keylogic Jan 30, 2025
9b9bdfa
increase test coverage
dallan-keylogic Jan 31, 2025
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6 changes: 3 additions & 3 deletions idaes/models/properties/modular_properties/phase_equil/smooth_VLE_2.py
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Original file line number Diff line number Diff line change
Expand Up @@ -243,11 +243,11 @@ def calculate_teq(blk, pp):
vapor_phase,
raoult_comps,
henry_comps,
_,
l_only_comps,
v_only_comps,
) = identify_VL_component_list(blk, pp)

if v_only_comps is None:
if len(v_only_comps) == 0:
if blk.is_property_constructed("temperature_bubble"):
Tbub = value(blk.temperature_bubble[pp])
else:
Expand All @@ -258,7 +258,7 @@ def calculate_teq(blk, pp):
else:
t1 = value(blk.temperature)

if v_only_comps is None:
if len(l_only_comps) == 0:
if blk.is_property_constructed("temperature_dew"):
Tdew = value(blk.temperature_bubble[pp])
else:
Expand Down
84 changes: 83 additions & 1 deletion idaes/models/properties/modular_properties/phase_equil/tests/test_smooth_VLE_2.py
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Original file line number Diff line number Diff line change
Expand Up @@ -28,6 +28,9 @@
units as pyunits,
)

from idaes.core.base.phases import PhaseType
from idaes.core.util.exceptions import ConfigurationError

from idaes.models.properties.modular_properties.base.generic_property import (
GenericParameterBlock,
)
Expand All @@ -41,7 +44,8 @@
from idaes.models.properties.modular_properties.eos.ideal import Ideal
from idaes.models.properties.modular_properties.eos.ceos import Cubic, CubicType
from idaes.models.properties.modular_properties.phase_equil.forms import fugacity
from idaes.core.util.exceptions import ConfigurationError

from idaes.models.properties.modular_properties.pure.NIST import NIST


@pytest.mark.unit
Expand Down Expand Up @@ -339,3 +343,81 @@ def test_calculate_ceos_derivative_slacks(frame):

assert value(gp["Vap"]) == pytest.approx(EPS_INIT, abs=1e-8)
assert value(gn["Vap"]) == pytest.approx(EPS_INIT, abs=1e-8)


@pytest.fixture()
def H2O_H2_model():
m = ConcreteModel()

# Create a dummy parameter block
m.params = GenericParameterBlock(
components={
"H2O": {
"parameter_data": {
"pressure_crit": (220.6e5, pyunits.Pa),
"temperature_crit": (647, pyunits.K),
"omega": 0.344,
"pressure_sat_comp_coeff": { # NIST <- Stull 1947
"A": 4.6543,
"B": 1435.264,
"C": -64.848,
},
},
"pressure_sat_comp": NIST,
"phase_equilibrium_form": {("Vap", "Liq"): fugacity},
},
"H2": {
"valid_phase_types": [PhaseType.vaporPhase],
"parameter_data": {
"pressure_crit": (13e5, pyunits.Pa),
"temperature_crit": (33.2, pyunits.K),
"omega": -0.218,
},
},
},
phases={
"Liq": {
"equation_of_state": Cubic,
"equation_of_state_options": {"type": CubicType.PR},
},
"Vap": {
"equation_of_state": Cubic,
"equation_of_state_options": {"type": CubicType.PR},
},
},
state_definition=FTPx,
pressure_ref=100000.0,
temperature_ref=300,
base_units={
"time": pyunits.s,
"length": pyunits.m,
"mass": pyunits.kg,
"amount": pyunits.mol,
"temperature": pyunits.K,
},
phases_in_equilibrium=[("Vap", "Liq")],
phase_equilibrium_state={("Vap", "Liq"): CubicComplementarityVLE},
parameter_data={
"PR_kappa": {
("H2O", "H2O"): 0.000,
("H2", "H2O"): 0.000,
("H2O", "H2"): 0.000,
("H2", "H2"): 0.000,
}
},
)

# Create a dummy state block
m.props = m.params.state_block_class([1], parameters=m.params)

return m


@pytest.mark.unit
def test_calculate_teq_permanent_gas(H2O_H2_model):
m = H2O_H2_model
m.props[1].pressure.set_value(1e5)
m.props[1].temperature.set_value(300)
CubicComplementarityVLE.calculate_teq(m.props[1], ("Vap", "Liq"))
assert not m.props[1].is_property_constructed("temperature_dew")
assert not m.props[1].is_property_constructed("temperature_bubble")
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It appears that the framework does not create these equilibrium properties because there is only one VLE component in the system, which makes sense. Are there tests for other scenarios, for example one or more non-condensable or non-volatile components in a system with two or more VLE components? In those cases, these properties should still be created.

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The SmoothVLE2 method doesn't need bubble and dew points to operate, unlike the original SmoothVLE. The test coverage here is pretty poor, but I wanted to fix the outstanding issue quickly before moving onto other things.

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