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Fix bugs in SmoothVLE2 initialization #1563

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merged 7 commits into from
Feb 14, 2025
Merged

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
aabc098
increase precision of IPOPT solve
dallan-keylogic Feb 6, 2025
5db6c60
Merge branch 'main' into smooth_vle_2_fix
dallan-keylogic Feb 13, 2025
f24c567
Merge branch 'main' into smooth_vle_2_fix
ksbeattie Feb 14, 2025
e63e1bf
Merge branch 'main' into smooth_vle_2_fix
dallan-keylogic Feb 14, 2025
b9a8b31
Merge branch 'main' into smooth_vle_2_fix
lbianchi-lbl Feb 14, 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
165 changes: 164 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 +343,162 @@ 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)


class TestWithNonCondensable:
# TODO These tests could be fleshed out
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What would this TODO entail?

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Mostly adding in tests for the values of gp, gn, _teq, and other VLE variables both to make sure the model isn't changing and that the answer is reasonable. Right now, I'm testing that 1) the model initialization doesn't end up with an error and 2) bubble/dew points are not erroneously created.

@pytest.fixture()
def H2O_H2_model(self):
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(self, 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")


class TestWithNonVolatile:
# TODO These tests could be fleshed out
@pytest.fixture()
def H2O_TEG_model(self):
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},
},
"TEG": { # Triethylene Glycol
"valid_phase_types": [PhaseType.liquidPhase],
# Values from WolframAlpha
"parameter_data": {
"pressure_crit": (3.3e6, pyunits.Pa),
"temperature_crit": (797, pyunits.K),
"omega": 0.51,
},
},
},
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,
("TEG", "H2O"): 0.000,
("H2O", "TEG"): 0.000,
("TEG", "TEG"): 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(self, H2O_TEG_model):
m = H2O_TEG_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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