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Add molar flows for precipitate and reagent to simplify reaktoro integration #1498

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Add molar flows for precipitate and reagent to simplify reaktoro integration #1498

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b552b51
Update stoichiometric_reactor.py
avdudchenko Sep 27, 2024
bf6e334
Update stoichiometric_reactor.rst
avdudchenko Sep 27, 2024
3fc9165
fixed tests
avdudchenko Sep 27, 2024
3b476ec
fixed pylint
avdudchenko Sep 27, 2024
06e61a7
update tnameing for consistency
avdudchenko Oct 13, 2024
9b7ff19
Apply suggestions from code review
adam-a-a Nov 21, 2024
18769ce
Merge branch 'main' into update-stoichometric-reactor
adam-a-a Nov 21, 2024
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2 changes: 2 additions & 0 deletions docs/technical_reference/unit_models/stoichiometric_reactor.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -133,9 +133,11 @@ Variables
"Reagent dose", reagent_dose,[reagent],kg/:math:`\text{m}^3`
"Reagent density", density_reagent,[reagent],kg/:math:`\text{m}^3`
"Reagent flow mass", flow_mass_reagent,[reagent],kg/s
"Reagent molar flow", flow_mol_reagent,[reagent],mol/s
"Reagent flow volume", flow_vol_reagent,[reagent],:math:`\text{m}^3`/s
"Stoichiometric coefficients for dissolution", dissolution_stoich_comp, "[reagent, :math:`j`]",dimensionless
"Flow mass of precipitant",flow_mass_precipitate,[precipitant],kg/s
"Molar flow of precipitant",flow_mol_precipitate,[precipitant],mol/s
"Mass concentration of precipitant",conc_mass_precipitate,[precipitant],kg/:math:`\text{m}^3`
"Stoichiometric coefficients for precipitation", precipitation_stoich_comp, "[precipitant, :math:`j`]",dimensionless
"Fraction of solids in waste stream", waste_mass_frac_precipitate, None, fraction
Expand Down
129 changes: 91 additions & 38 deletions watertap/unit_models/stoichiometric_reactor.py
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,6 @@
Var,
Param,
Suffix,
NonNegativeReals,
Reals,
Reference,
TransformationFactory,
Expand Down Expand Up @@ -281,42 +280,38 @@ def build(self):
)
# Add unit parameters
if self.has_dissolution_reaction:
self.mw_reagent = Var(
self.mw_reagent = Param(
self.reagent_list,
units=pyunits.kg / pyunits.mol,
doc="Molecular weight of reagents",
mutable=True,
)
self.density_reagent = Var(
self.density_reagent = Param(
self.reagent_list,
initialize=1000,
units=units_meta("mass") / units_meta("volume"),
doc="Density of reagents",
mutable=True,
)
for r in self.reagent_list:
self.mw_reagent[r].fix(
pyunits.convert(
self.config.reagent[r]["mw"],
to_units=pyunits.kg / pyunits.mol,
)
self.mw_reagent[r] = pyunits.convert(
self.config.reagent[r]["mw"],
to_units=pyunits.kg / pyunits.mol,
)
if self.config.reagent[r].get("density_reagent") is not None:
self.density_reagent[r].fix(
pyunits.convert(
self.config.reagent[r].get("density_reagent"),
to_units=(units_meta("mass") / units_meta("volume")),
)
self.density_reagent[r] = pyunits.convert(
self.config.reagent[r].get("density_reagent"),
to_units=(units_meta("mass") / units_meta("volume")),
)
else:
_log.warning(
"User did not specify density for reagent {}, using 1kg/L".format(
r
)
)
self.density_reagent[r].fix(
pyunits.convert(
1 * pyunits.kg / pyunits.liter,
to_units=(units_meta("mass") / units_meta("volume")),
)
self.density_reagent[r] = pyunits.convert(
1 * pyunits.kg / pyunits.liter,
to_units=(units_meta("mass") / units_meta("volume")),
)
self.dissolution_stoich_comp = Param(
self.reagent_list,
Expand All @@ -334,21 +329,28 @@ def build(self):
self.reagent_dose = Var(
self.reagent_list,
initialize=1,
domain=NonNegativeReals,
domain=Reals,
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@avdudchenko Why reals instead of non?

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We can just find out if this ends up causing issues (unexpected and undesired negative values) later on.

units=units_meta("mass") / units_meta("volume"),
doc="reagent dose",
)
self.flow_mass_reagent = Var(
self.reagent_list,
initialize=1e-3,
domain=NonNegativeReals,
domain=Reals,
units=units_meta("mass") / units_meta("time"),
doc="Mass flowrate of reagent",
)
self.flow_mol_reagent = Var(
self.reagent_list,
initialize=1e-3,
domain=Reals,
units=pyunits.mol / units_meta("time"),
doc="Mass flowrate of reagent",
)
self.flow_vol_reagent = Var(
self.reagent_list,
initialize=1e-3,
domain=NonNegativeReals,
domain=Reals,
units=units_meta("volume") / units_meta("time"),
doc="Volume flowrate of reagent",
)
Expand All @@ -368,17 +370,16 @@ def build(self):
units=pyunits.dimensionless,
doc="Solid mass fraction in sludge",
)
self.mw_precipitate = Var(
self.mw_precipitate = Param(
self.precipitate_list,
units=pyunits.kg / pyunits.mol,
doc="Molecular weight of precipitate",
mutable=True,
)
for p in self.precipitate_list:
self.mw_precipitate[p].fix(
pyunits.convert(
self.config.precipitate[p]["mw"],
to_units=pyunits.kg / pyunits.mol,
)
self.mw_precipitate[p] = pyunits.convert(
self.config.precipitate[p]["mw"],
to_units=pyunits.kg / pyunits.mol,
)

self.precipitation_stoich_comp = Param(
Expand All @@ -399,14 +400,21 @@ def build(self):
self.flow_mass_precipitate = Var(
self.precipitate_list,
initialize=1e-3,
domain=NonNegativeReals,
domain=Reals,
units=units_meta("mass") / units_meta("time"),
doc="Mass flowrate of precipitate",
)
self.flow_mol_precipitate = Var(
self.precipitate_list,
initialize=1e-3,
domain=Reals,
units=pyunits.mol / units_meta("time"),
doc="Mass flowrate of precipitate",
)
self.conc_mass_precipitate = Var(
self.precipitate_list,
initialize=1,
domain=NonNegativeReals,
domain=Reals,
units=units_meta("mass") / units_meta("volume"),
doc="Mass concentration of precipitate",
)
Expand Down Expand Up @@ -585,6 +593,14 @@ def eq_dissolution_reaction_generation(b, t, j):
for r in self.reagent_list
)

@self.Constraint(
self.flowsheet().config.time,
self.reagent_list,
doc="Mole generation from dissolution",
)
def eq_flow_mol_reagent(b, t, r):
return b.flow_mass_reagent[r] / b.mw_reagent[r] == b.flow_mol_reagent[r]

@self.Constraint(
self.flowsheet().config.time,
self.reagent_list,
Expand All @@ -604,8 +620,8 @@ def eq_flow_mass_reagent(b, t, r):
)
def eq_flow_vol_reagent(b, t, r):
return (
b.flow_mass_reagent[r]
== b.flow_vol_reagent[r] * b.density_reagent[r]
b.flow_mass_reagent[r] / b.density_reagent[r]
== b.flow_vol_reagent[r]
)

if self.has_precipitation_reaction:
Expand Down Expand Up @@ -649,6 +665,17 @@ def eq_precipitation_reaction_generation(b, t, j):
for p in self.precipitate_list
)

@self.Constraint(
self.flowsheet().config.time,
self.precipitate_list,
doc="Mole generation from precipitation",
)
def eq_flow_mol_precipitate(b, t, p):
return (
b.flow_mass_precipitate[p] / b.mw_precipitate[p]
== b.flow_mol_precipitate[p]
)

@self.Constraint(
self.flowsheet().config.time,
self.precipitate_list,
Expand Down Expand Up @@ -784,7 +811,10 @@ def calculate_scaling_factors(self):
# these variables should have user input, if not there will be a warning

if self.has_dissolution_reaction:

for r in self.reagent_list:
sf = 1 / self.mw_reagent[r].value
iscale.set_scaling_factor(self.mw_reagent[r], sf)
if iscale.get_scaling_factor(self.reagent_dose[r]) is None:
if iscale.get_scaling_factor(self.flow_mass_reagent[r]) is not None:
# scale reagent_dose based on flow_mass_reagent
Expand All @@ -802,15 +832,10 @@ def calculate_scaling_factors(self):
self.reagent_dose[r], default=1, warning=True
)
iscale.set_scaling_factor(self.reagent_dose[r], sf)
if iscale.get_scaling_factor(self.flow_mass_reagent[r]) is None:
if iscale.get_scaling_factor(self.flow_vol_reagent[r]) is None:
sf = iscale.get_scaling_factor(
self.dissolution_reactor.properties_in[0].flow_vol_phase["Liq"]
self.flow_mass_reagent[r], default=1e4, warning=True
)
sf = iscale.get_scaling_factor(self.reagent_dose[r]) * sf
iscale.set_scaling_factor(self.flow_mass_reagent[r], sf)
if iscale.get_scaling_factor(self.flow_vol_reagent[r]) is None:
sf = iscale.get_scaling_factor(self.flow_mass_reagent[r])
print(sf, self.density_reagent[r].value)
sf = sf / self.density_reagent[r].value
iscale.set_scaling_factor(self.flow_vol_reagent[r], sf)
for (t, j), v in self.dissolution_reaction_generation_comp.items():
Expand Down Expand Up @@ -855,9 +880,23 @@ def calculate_scaling_factors(self):
self.dissolution_reactor.properties_in[0].flow_vol_phase["Liq"]
)
iscale.set_scaling_factor(self.flow_mass_reagent[r], sf)
if iscale.get_scaling_factor(self.flow_mol_reagent[r]) is None:
sf = iscale.get_scaling_factor(self.flow_mass_reagent[r])
sf = sf / iscale.get_scaling_factor(self.mw_reagent[r])
iscale.set_scaling_factor(self.flow_mol_reagent[r], sf)
for (t, r), con in self.eq_flow_mol_reagent.items():
sf = iscale.get_scaling_factor(
self.flow_mol_reagent[r], default=1, warning=True
)
iscale.constraint_scaling_transform(con, sf)
iscale.constraint_scaling_transform(
self.dissolution_reactor.eq_isothermal_dissolution[0], 1e-2
)

if self.has_precipitation_reaction:
for p in self.precipitate_list:
sf = 1 / self.mw_precipitate[p].value
iscale.set_scaling_factor(self.mw_precipitate[p], sf)
if iscale.get_scaling_factor(self.flow_mass_precipitate[p]) is None:
if (
iscale.get_scaling_factor(self.conc_mass_precipitate[p])
Expand All @@ -878,7 +917,21 @@ def calculate_scaling_factors(self):
self.flow_mass_precipitate[p], default=1e3, warning=True
)
iscale.set_scaling_factor(self.flow_mass_precipitate[p], sf)
if iscale.get_scaling_factor(self.flow_mass_precipitate[p]) is None:
iscale.set_scaling_factor(self.flow_mass_precipitate[p], sf)
if iscale.get_scaling_factor(self.flow_mol_precipitate[p]) is None:
sf = iscale.get_scaling_factor(self.flow_mass_precipitate[p])
sf = sf / iscale.get_scaling_factor(self.mw_precipitate[p])

iscale.set_scaling_factor(self.flow_mol_precipitate[p], sf)
iscale.constraint_scaling_transform(
self.precipitation_reactor.eq_isothermal_precipitation[0], 1e-2
)
for (t, p), con in self.eq_flow_mol_precipitate.items():
sf = iscale.get_scaling_factor(
self.flow_mol_precipitate[p], default=1, warning=True
)
iscale.constraint_scaling_transform(con, sf)
for p in self.precipitate_list:
if iscale.get_scaling_factor(self.conc_mass_precipitate[p]) is None:
sf = iscale.get_scaling_factor(
Expand Down
8 changes: 7 additions & 1 deletion watertap/unit_models/tests/test_stoichiometric_reactor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -462,6 +462,10 @@ def test_molar(self, basic_unit_molar):
m.fs.unit.flow_mass_reagent["CaO"] / (56.0774 * 1e-3)
)

assert pytest.approx(flow_ca_in_reagent, rel=1e-5) == value(
m.fs.unit.flow_mol_reagent["CaO"]
)

assert pytest.approx(expected_ca_mol_flow, rel=1e-5) == value(
m.fs.unit.dissolution_reactor.properties_out[0].flow_mol_phase_comp[
"Liq", "Ca_2+"
Expand Down Expand Up @@ -617,7 +621,9 @@ def test_precipitation(self, precipitation_reactor):
"Liq", "Ca_2+"
]
)

assert pytest.approx(1e-3 / (100.09 * 1e-3), rel=1e-5) == value(
m.fs.unit.flow_mol_precipitate["Calcite"]
)
expected_mg_mol_flow = 0.1 - 1e-4 / (58.3197 * 1e-3)

assert pytest.approx(expected_mg_mol_flow, rel=1e-5) == value(
Expand Down
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