###############################################################################
# WaterTAP Copyright (c) 2021, The Regents of the University of California,
# through Lawrence Berkeley National Laboratory, Oak Ridge National
# Laboratory, National Renewable Energy Laboratory, and National Energy
# Technology Laboratory (subject to receipt of any required approvals from
# the U.S. Dept. of Energy). All rights reserved.
#
# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license
# information, respectively. These files are also available online at the URL
# "https://github.com/watertap-org/watertap/"
#
###############################################################################
"""
This module contains methods for constructing the material balances for
zero-order single inlet-double outlet (SIDO) unit models with chemical
reactions.
"""
import idaes.logger as idaeslog
from idaes.core.solvers import get_solver
import idaes.core.util.scaling as iscale
from idaes.core.util.exceptions import InitializationError
from pyomo.environ import (
check_optimal_termination,
NonNegativeReals,
Param,
Set,
Var,
units as pyunits,
)
# Some more information about this module
__author__ = "Andrew Lee"
# Set up logger
_log = idaeslog.getLogger(__name__)
[docs]def build_sido_reactive(self):
"""
Helper method for constructing material balances for zero-order type models
with one inlet and two outlets including chemical reactions.
Three StateBlocks are added with corresponding Ports:
* properties_in
* properties_treated
* properties_byproduct
Additional variables are:
* recovery_vol (indexed by time)
* removal_frac_mass_comp (indexed by time and component)
* extent_of_reaction (indexed by time and reactions)
Four additional constraints are added to represent the material balances
* water_recovery_equation (indexed by time)
* flow_balance (indexed by time)
* solute_removal_equation (indexed by time and solute)
* solute_treated_equation (indexed by time and solute)
This method also sets private attributes on the unit model with references
to the appropriate initialization and scaling methods to use and to return
the inlet volumetric flow rate.
"""
self._has_recovery_removal = True
self._initialize = initialize_sidor
self._scaling = calculate_scaling_factors_sidor
# Create state blocks for inlet and outlets
tmp_dict = dict(**self.config.property_package_args)
tmp_dict["has_phase_equilibrium"] = False
tmp_dict["defined_state"] = True
self.properties_in = self.config.property_package.build_state_block(
self.flowsheet().time, doc="Material properties at inlet", **tmp_dict
)
tmp_dict_2 = dict(**tmp_dict)
tmp_dict_2["defined_state"] = False
self.properties_treated = self.config.property_package.build_state_block(
self.flowsheet().time, doc="Material properties of treated water", **tmp_dict_2
)
self.properties_byproduct = self.config.property_package.build_state_block(
self.flowsheet().time,
doc="Material properties of byproduct stream",
**tmp_dict_2,
)
# Create Ports
self.add_port("inlet", self.properties_in, doc="Inlet port")
self.add_port("treated", self.properties_treated, doc="Treated water outlet port")
self.add_port("byproduct", self.properties_byproduct, doc="Byproduct outlet port")
# Load reaction identifiers from database
dbparams = self.config.database.get_unit_operation_parameters(
self._tech_type, subtype=self.config.process_subtype
)
try:
rxn_ids = list(dbparams["reactions"].keys())
except KeyError:
raise KeyError(
f"{self.name} - database provided does not contain a list of "
f"reactions for this technology. "
f"Tech type: {self._tech_type}, Process subtype: {self.config.process_subtype}"
f"Database Parameters: {dbparams}\n"
f"Datbase path: {self.config.database._dbpath}"
f"END"
)
# Create indexing set for reactions
self.reaction_set = Set(initialize=rxn_ids)
# Add performance variables
self.recovery_frac_mass_H2O = Var(
self.flowsheet().time,
initialize=0.8,
domain=NonNegativeReals,
units=pyunits.dimensionless,
bounds=(0.0, 1.0000001),
doc="Mass recovery fraction of water in the treated stream",
)
self.removal_frac_mass_comp = Var(
self.flowsheet().time,
self.config.property_package.solute_set,
domain=NonNegativeReals,
initialize=0.01,
units=pyunits.dimensionless,
doc="Solute removal fraction on a mass basis",
)
self.reaction_conversion = Var(
self.flowsheet().time,
self.reaction_set,
initialize=0.5,
units=pyunits.dimensionless,
doc="Reaction conversion based on key reactant",
)
# Load reaction conversions
for (t, r), v in self.reaction_conversion.items():
try:
conv = dbparams["reactions"][r]["conversion"]
except KeyError:
raise KeyError(
f"{self.name} - database provided does not "
f"contain an entry for conversion for reaction {r}."
)
v.fix(conv)
# Intermediate variables and parameters
self.extent_of_reaction = Var(
self.flowsheet().time,
self.reaction_set,
initialize=0,
units=pyunits.kg / pyunits.s,
doc="Reaction extent on a mass basis based on key reactant",
)
# Reaction extent equation
@self.Constraint(
self.flowsheet().time,
self.reaction_set,
doc="Calculation of reaction extent from conversion",
)
def reaction_extent_equation(b, t, r):
# Get key reactant from database
try:
key_reactant = dbparams["reactions"][r]["key_reactant"]
except KeyError:
raise KeyError(
f"{self.name} - database provided does not "
f"contain an entry for key_reactant for reaction {r}."
)
if key_reactant not in b.properties_in[0].component_list:
raise ValueError(
f"{self.name} - key_reactant {key_reactant} for reaction {r} "
f"is not in the component list used by the assigned property "
f"package."
)
return (
b.extent_of_reaction[t, r]
== b.reaction_conversion[t, r]
* b.properties_in[t].flow_mass_comp[key_reactant]
)
self.generation_ratio = Var(
self.reaction_set,
self.config.property_package.component_list,
initialize=0,
units=pyunits.dimensionless,
doc="Mass ratio for generation of species w.r.t. key species",
)
# Load generation ratio data
for (r, j), p in self.generation_ratio.items():
# Check to see whether to use stoichiometry or conversion ratio
try:
stoich = dbparams["reactions"][r]["stoichiometry"]
except KeyError:
raise KeyError(
f"{self.name} - database provided does not "
f"contain an entry for stoichiometry for reaction {r}."
)
if j in stoich:
if (
"conversion_ratio" in stoich[j].keys()
and "order" not in stoich[j].keys()
):
cratio = stoich[j]["conversion_ratio"]
elif "conversion_ratio" in stoich[j].keys() and "order" in stoich[j].keys():
raise RuntimeError(
f"{self.name} - database provides entries for both "
f"conversion_ratio and reaction order in reaction {r}. "
f"Please provide only one or the other."
)
elif "order" in stoich[j].keys():
key_reactant = dbparams["reactions"][r]["key_reactant"]
if j == key_reactant:
cratio = -1
else:
nu_j = stoich[j]["order"]
try:
nu_k = stoich[key_reactant]["order"]
except KeyError:
raise KeyError(
f"{self.name} - database provided does not "
f"contain an entry for order w.r.t. species "
f"{key_reactant} in reaction {r}."
)
try:
MW_j = stoich[j]["molecular_weight"]
except KeyError:
raise KeyError(
f"{self.name} - database provided does not "
f"contain an entry for molecular_weight w.r.t. "
f"species {j} in reaction {r}."
)
try:
MW_k = stoich[key_reactant]["molecular_weight"]
except KeyError:
raise KeyError(
f"{self.name} - database provided does not "
f"contain an entry for molecular_weight w.r.t. "
f"species {key_reactant} in reaction {r}."
)
cratio = -(nu_j * MW_j) / (nu_k * MW_k)
else:
raise RuntimeError(
f"{self.name} - database provided does not "
f"contain any information for conversion_ratio or reaction "
f"order w.r.t. species {j} in reaction {r}."
)
p.fix(cratio)
else:
p.fix(0)
# Add Expression for generation of each species
@self.Expression(
self.flowsheet().time,
self.reaction_set,
self.config.property_package.component_list,
doc="Water recovery equation",
)
def generation_rxn_comp(b, t, r, j):
return b.generation_ratio[r, j] * b.extent_of_reaction[t, r]
# Add performance constraints
# Water recovery
@self.Constraint(self.flowsheet().time, doc="Water recovery equation")
def water_recovery_equation(b, t):
return (
b.recovery_frac_mass_H2O[t]
* (
b.properties_in[t].flow_mass_comp["H2O"]
+ sum(b.generation_rxn_comp[t, r, "H2O"] for r in self.reaction_set)
)
== b.properties_treated[t].flow_mass_comp["H2O"]
)
# Flow balance
@self.Constraint(self.flowsheet().time, doc="Overall flow balance")
def water_balance(b, t):
return (
b.properties_in[t].flow_mass_comp["H2O"]
+ sum(b.generation_rxn_comp[t, r, "H2O"] for r in self.reaction_set)
== b.properties_treated[t].flow_mass_comp["H2O"]
+ b.properties_byproduct[t].flow_mass_comp["H2O"]
)
# Solute removal
@self.Constraint(
self.flowsheet().time,
self.config.property_package.solute_set,
doc="Solute removal equations",
)
def solute_removal_equation(b, t, j):
return (
b.removal_frac_mass_comp[t, j]
* (
b.properties_in[t].flow_mass_comp[j]
+ sum(b.generation_rxn_comp[t, r, j] for r in self.reaction_set)
)
== b.properties_byproduct[t].flow_mass_comp[j]
)
# Solute concentration of treated stream
@self.Constraint(
self.flowsheet().time,
self.config.property_package.solute_set,
doc="Constraint for solute concentration in treated " "stream.",
)
def solute_treated_equation(b, t, j):
return (
b.properties_in[t].flow_mass_comp[j]
+ sum(b.generation_rxn_comp[t, r, j] for r in self.reaction_set)
== b.properties_treated[t].flow_mass_comp[j]
+ b.properties_byproduct[t].flow_mass_comp[j]
)
self._stream_table_dict = {
"Inlet": self.inlet,
"Treated": self.treated,
"Byproduct": self.byproduct,
}
self._perf_var_dict["Water Recovery"] = self.recovery_frac_mass_H2O
self._perf_var_dict["Solute Removal"] = self.removal_frac_mass_comp
self._perf_var_dict["Reaction Extent"] = self.extent_of_reaction
self._get_Q = _get_Q_sidor
[docs]def initialize_sidor(
blk, state_args=None, outlvl=idaeslog.NOTSET, solver=None, optarg=None
):
"""
Initialization routine for single inlet-double outlet unit models with
reactions.
Keyword Arguments:
state_args : a dict of arguments to be passed to the property
package(s) to provide an initial state for
initialization (see documentation of the specific
property package) (default = {}).
outlvl : sets output level of initialization routine
optarg : solver options dictionary object (default=None, use
default solver options)
solver : str indicating which solver to use during
initialization (default = None, use default IDAES solver)
Returns:
None
"""
if optarg is None:
optarg = {}
# Set solver options
init_log = idaeslog.getInitLogger(blk.name, outlvl, tag="unit")
solve_log = idaeslog.getSolveLogger(blk.name, outlvl, tag="unit")
solver_obj = get_solver(solver, optarg)
# Get initial guesses for inlet if none provided
if state_args is None:
state_args = {}
state_dict = blk.properties_in[
blk.flowsheet().time.first()
].define_port_members()
for k in state_dict.keys():
if state_dict[k].is_indexed():
state_args[k] = {}
for m in state_dict[k].keys():
state_args[k][m] = state_dict[k][m].value
else:
state_args[k] = state_dict[k].value
# ---------------------------------------------------------------------
# Initialize control volume block
flags = blk.properties_in.initialize(
outlvl=outlvl,
optarg=optarg,
solver=solver,
state_args=state_args,
hold_state=True,
)
blk.properties_treated.initialize(
outlvl=outlvl,
optarg=optarg,
solver=solver,
state_args=state_args,
hold_state=False,
)
blk.properties_byproduct.initialize(
outlvl=outlvl,
optarg=optarg,
solver=solver,
state_args=state_args,
hold_state=False,
)
init_log.info_high("Initialization Step 1 Complete.")
# ---------------------------------------------------------------------
# Solve unit
with idaeslog.solver_log(solve_log, idaeslog.DEBUG) as slc:
results = solver_obj.solve(blk, tee=slc.tee)
init_log.info_high("Initialization Step 2 {}.".format(idaeslog.condition(results)))
# ---------------------------------------------------------------------
# Release Inlet state
blk.properties_in.release_state(flags, outlvl)
init_log.info("Initialization Complete: {}".format(idaeslog.condition(results)))
if not check_optimal_termination(results):
raise InitializationError(
f"{blk.name} failed to initialize successfully. Please check "
f"the output logs for more information."
)
def calculate_scaling_factors_sidor(self):
# Get default scale factors and do calculations from base classes
for t, v in self.water_recovery_equation.items():
iscale.constraint_scaling_transform(
v,
iscale.get_scaling_factor(
self.properties_in[t].flow_mass_comp["H2O"],
default=1,
warning=True,
hint=" for water recovery",
),
)
for t, v in self.water_balance.items():
iscale.constraint_scaling_transform(
v,
iscale.get_scaling_factor(
self.properties_in[t].flow_mass_comp["H2O"], default=1, warning=False
),
) # would just be a duplicate of above
for (t, j), v in self.solute_removal_equation.items():
iscale.constraint_scaling_transform(
v,
iscale.get_scaling_factor(
self.properties_in[t].flow_mass_comp[j],
default=1,
warning=True,
hint=" for solute removal",
),
)
for (t, j), v in self.solute_treated_equation.items():
iscale.constraint_scaling_transform(
v,
iscale.get_scaling_factor(
self.properties_in[t].flow_mass_comp[j], default=1, warning=False
),
) # would just be a duplicate of above
dbparams = self.config.database.get_unit_operation_parameters(
self._tech_type, subtype=self.config.process_subtype
)
for (t, r), v in self.reaction_extent_equation.items():
key_reactant = dbparams["reactions"][r]["key_reactant"]
iscale.constraint_scaling_transform(
v,
iscale.get_scaling_factor(
self.properties_in[t].flow_mass_comp[key_reactant],
default=1,
warning=False,
),
) # would just be a duplicate of above
def _get_Q_sidor(self, t):
return self.properties_in[t].flow_vol