#################################################################################
# The Institute for the Design of Advanced Energy Systems Integrated Platform
# Framework (IDAES IP) was produced under the DOE Institute for the
# Design of Advanced Energy Systems (IDAES).
#
# Copyright (c) 2018-2024 by the software owners: The Regents of the
# University of California, through Lawrence Berkeley National Laboratory,
# National Technology & Engineering Solutions of Sandia, LLC, Carnegie Mellon
# University, West Virginia University Research Corporation, et al.
# All rights reserved. Please see the files COPYRIGHT.md and LICENSE.md
# for full copyright and license information.
#################################################################################
"""
Standard IDAES Equilibrium Reactor model.
"""
# Import Pyomo libraries
from pyomo.common.config import ConfigBlock, ConfigValue, In, Bool
from pyomo.environ import Constraint, Reference, units
# Import IDAES cores
from idaes.core import (
ControlVolume0DBlock,
declare_process_block_class,
MaterialBalanceType,
EnergyBalanceType,
MomentumBalanceType,
UnitModelBlockData,
useDefault,
)
from idaes.core.util.config import (
is_physical_parameter_block,
is_reaction_parameter_block,
)
from idaes.core.scaling import CustomScalerBase
__author__ = "Andrew Lee"
[docs]
class EquilibriumReactorScaler(CustomScalerBase):
"""
Default modular scaler for Equilibrium reactors.
This Scaler relies on modular the associated property and reaction packages,
either through user provided options (submodel_scalers argument) or by default
Scalers assigned to the packages.
Reaction generation terms are scaled based on component flow rates, whilst
extents of reaction are unscaled. Heat duty is scaled to kW and pressure drop
to 0.1 bar. All constraints are scaled using the inverse maximum scheme.
"""
UNIT_SCALING_FACTORS = {
# "QuantityName: (reference units, scaling factor)
"Pressure Change": (units.bar, 10),
}
[docs]
def variable_scaling_routine(
self, model, overwrite: bool = False, submodel_scalers: dict = None
):
"""
Routine to apply scaling factors to variables in model.
Submodel Scalers are called for the property and reaction blocks.
Reaction generation terms are scaled based on component flow rates, whilst
extents of reaction are unscaled. Heat duty is scaled to kW and pressure drop
to 0.1 bar.
Args:
model: model to be scaled
overwrite: whether to overwrite existing scaling factors
submodel_scalers: dict of Scalers to use for sub-models, keyed by submodel local name
Returns:
None
"""
# Call scaling methods for sub-models
self.call_submodel_scaler_method(
submodel=model.control_volume.properties_in,
method="variable_scaling_routine",
submodel_scalers=submodel_scalers,
overwrite=overwrite,
)
self.propagate_state_scaling(
target_state=model.control_volume.properties_out,
source_state=model.control_volume.properties_in,
overwrite=overwrite,
)
self.call_submodel_scaler_method(
submodel=model.control_volume.properties_out,
method="variable_scaling_routine",
submodel_scalers=submodel_scalers,
overwrite=overwrite,
)
self.call_submodel_scaler_method(
submodel=model.control_volume.reactions,
method="variable_scaling_routine",
submodel_scalers=submodel_scalers,
overwrite=overwrite,
)
# Scaling control volume variables
# Reaction generation and extent are hard to know a priori
# A bad guess is worse than no guess, so leave these unscaled
# AL 10/2024: Tried scaling generation by component flow, but that was bad
# Pressure drop - optional
if hasattr(model.control_volume, "deltaP"):
for t in model.flowsheet().time:
self.scale_variable_by_units(
model.control_volume.deltaP[t], overwrite=overwrite
)
# Heat transfer - optional
# Scale heat based on enthalpy flow entering reactor
if hasattr(model.control_volume, "heat"):
for t in model.flowsheet().time:
h_in = 0
for p in model.control_volume.properties_in.phase_list:
# The expression for enthalpy flow might include multiple terms,
# so we will sum over all the terms provided
h_in += sum(
self.get_expression_nominal_values(
model.control_volume.properties_in[
t
].get_enthalpy_flow_terms(p)
)
)
# Scale for heat is general one order of magnitude less than enthalpy flow
self.set_variable_scaling_factor(
model.control_volume.heat[t], abs(1 / (0.1 * h_in))
)
[docs]
def constraint_scaling_routine(
self, model, overwrite: bool = False, submodel_scalers: dict = None
):
"""
Routine to apply scaling factors to constraints in model.
Submodel Scalers are called for the property and reaction blocks. All other constraints
are scaled using the inverse maximum shceme.
Args:
model: model to be scaled
overwrite: whether to overwrite existing scaling factors
submodel_scalers: dict of Scalers to use for sub-models, keyed by submodel local name
Returns:
None
"""
# Call scaling methods for sub-models
self.call_submodel_scaler_method(
submodel=model.control_volume.properties_in,
method="constraint_scaling_routine",
submodel_scalers=submodel_scalers,
overwrite=overwrite,
)
self.call_submodel_scaler_method(
submodel=model.control_volume.properties_out,
method="constraint_scaling_routine",
submodel_scalers=submodel_scalers,
overwrite=overwrite,
)
self.call_submodel_scaler_method(
submodel=model.control_volume.reactions,
method="constraint_scaling_routine",
submodel_scalers=submodel_scalers,
overwrite=overwrite,
)
# Scale control volume constraints
for c in model.control_volume.component_data_objects(
Constraint, descend_into=False
):
self.scale_constraint_by_nominal_value(
c,
scheme="inverse_maximum",
overwrite=overwrite,
)
# Scale unit level constraints
if hasattr(model, "rate_reaction_constraint"):
for c in model.rate_reaction_constraint.values():
self.scale_constraint_by_nominal_value(
c,
scheme="inverse_maximum",
overwrite=overwrite,
)
[docs]
@declare_process_block_class("EquilibriumReactor")
class EquilibriumReactorData(UnitModelBlockData):
"""
Standard Equilibrium Reactor Unit Model Class
"""
default_scaler = EquilibriumReactorScaler
CONFIG = ConfigBlock()
CONFIG.declare(
"dynamic",
ConfigValue(
domain=In([False]),
default=False,
description="Dynamic model flag - must be False",
doc="""Indicates whether this model will be dynamic or not,
**default** = False. Equilibrium Reactors do not support dynamic behavior.""",
),
)
CONFIG.declare(
"has_holdup",
ConfigValue(
default=False,
domain=In([False]),
description="Holdup construction flag - must be False",
doc="""Indicates whether holdup terms should be constructed or not.
**default** - False. Equilibrium reactors do not have defined volume, thus
this must be False.""",
),
)
CONFIG.declare(
"material_balance_type",
ConfigValue(
default=MaterialBalanceType.useDefault,
domain=In(MaterialBalanceType),
description="Material balance construction flag",
doc="""Indicates what type of mass balance should be constructed,
**default** - MaterialBalanceType.useDefault.
**Valid values:** {
**MaterialBalanceType.useDefault - refer to property package for default
balance type
**MaterialBalanceType.none** - exclude material balances,
**MaterialBalanceType.componentPhase** - use phase component balances,
**MaterialBalanceType.componentTotal** - use total component balances,
**MaterialBalanceType.elementTotal** - use total element balances,
**MaterialBalanceType.total** - use total material balance.}""",
),
)
CONFIG.declare(
"energy_balance_type",
ConfigValue(
default=EnergyBalanceType.useDefault,
domain=In(EnergyBalanceType),
description="Energy balance construction flag",
doc="""Indicates what type of energy balance should be constructed,
**default** - EnergyBalanceType.useDefault.
**Valid values:** {
**EnergyBalanceType.useDefault - refer to property package for default
balance type
**EnergyBalanceType.none** - exclude energy balances,
**EnergyBalanceType.enthalpyTotal** - single enthalpy balance for material,
**EnergyBalanceType.enthalpyPhase** - enthalpy balances for each phase,
**EnergyBalanceType.energyTotal** - single energy balance for material,
**EnergyBalanceType.energyPhase** - energy balances for each phase.}""",
),
)
CONFIG.declare(
"momentum_balance_type",
ConfigValue(
default=MomentumBalanceType.pressureTotal,
domain=In(MomentumBalanceType),
description="Momentum balance construction flag",
doc="""Indicates what type of momentum balance should be constructed,
**default** - MomentumBalanceType.pressureTotal.
**Valid values:** {
**MomentumBalanceType.none** - exclude momentum balances,
**MomentumBalanceType.pressureTotal** - single pressure balance for material,
**MomentumBalanceType.pressurePhase** - pressure balances for each phase,
**MomentumBalanceType.momentumTotal** - single momentum balance for material,
**MomentumBalanceType.momentumPhase** - momentum balances for each phase.}""",
),
)
CONFIG.declare(
"has_rate_reactions",
ConfigValue(
default=True,
domain=Bool,
description="Rate reaction construction flag",
doc="""Indicates whether terms for rate controlled reactions
should be constructed, along with constraints equating these to zero,
**default** - True.
**Valid values:** {
**True** - include rate reaction terms,
**False** - exclude rate reaction terms.}""",
),
)
CONFIG.declare(
"has_equilibrium_reactions",
ConfigValue(
default=True,
domain=Bool,
description="Equilibrium reaction construction flag",
doc="""Indicates whether terms for equilibrium controlled reactions
should be constructed,
**default** - True.
**Valid values:** {
**True** - include equilibrium reaction terms,
**False** - exclude equilibrium reaction terms.}""",
),
)
CONFIG.declare(
"has_phase_equilibrium",
ConfigValue(
default=False,
domain=Bool,
description="Phase equilibrium term construction flag",
doc="""Indicates whether terms for phase equilibrium should be
constructed, **default** - True.
**Valid values:** {
**True** - include phase equilibrium term,
**False** - exclude phase equlibirum terms.}""",
),
)
CONFIG.declare(
"has_heat_transfer",
ConfigValue(
default=False,
domain=Bool,
description="Heat transfer term construction flag",
doc="""Indicates whether terms for heat transfer should be constructed,
**default** - False.
**Valid values:** {
**True** - include heat transfer terms,
**False** - exclude heat transfer terms.}""",
),
)
CONFIG.declare(
"has_heat_of_reaction",
ConfigValue(
default=False,
domain=Bool,
description="Heat of reaction term construction flag",
doc="""Indicates whether terms for heat of reaction terms should be
constructed,
**default** - False.
**Valid values:** {
**True** - include heat of reaction terms,
**False** - exclude heat of reaction terms.}""",
),
)
CONFIG.declare(
"has_pressure_change",
ConfigValue(
default=False,
domain=Bool,
description="Pressure change term construction flag",
doc="""Indicates whether terms for pressure change should be
constructed,
**default** - False.
**Valid values:** {
**True** - include pressure change terms,
**False** - exclude pressure change terms.}""",
),
)
CONFIG.declare(
"property_package",
ConfigValue(
default=useDefault,
domain=is_physical_parameter_block,
description="Property package to use for control volume",
doc="""Property parameter object used to define property calculations,
**default** - useDefault.
**Valid values:** {
**useDefault** - use default package from parent model or flowsheet,
**PhysicalParameterObject** - a PhysicalParameterBlock object.}""",
),
)
CONFIG.declare(
"property_package_args",
ConfigBlock(
implicit=True,
description="Arguments to use for constructing property packages",
doc="""A ConfigBlock with arguments to be passed to a property block(s)
and used when constructing these,
**default** - None.
**Valid values:** {
see property package for documentation.}""",
),
)
CONFIG.declare(
"reaction_package",
ConfigValue(
default=None,
domain=is_reaction_parameter_block,
description="Reaction package to use for control volume",
doc="""Reaction parameter object used to define reaction calculations,
**default** - None.
**Valid values:** {
**None** - no reaction package,
**ReactionParameterBlock** - a ReactionParameterBlock object.}""",
),
)
CONFIG.declare(
"reaction_package_args",
ConfigBlock(
implicit=True,
description="Arguments to use for constructing reaction packages",
doc="""A ConfigBlock with arguments to be passed to a reaction block(s)
and used when constructing these,
**default** - None.
**Valid values:** {
see reaction package for documentation.}""",
),
)
[docs]
def build(self):
"""
Begin building model.
Args:
None
Returns:
None
"""
# Call UnitModel.build to setup dynamics
super(EquilibriumReactorData, self).build()
# Build Control Volume
self.control_volume = ControlVolume0DBlock(
dynamic=self.config.dynamic,
has_holdup=self.config.has_holdup,
property_package=self.config.property_package,
property_package_args=self.config.property_package_args,
reaction_package=self.config.reaction_package,
reaction_package_args=self.config.reaction_package_args,
)
# No need for control volume geometry
self.control_volume.add_state_blocks(
has_phase_equilibrium=self.config.has_phase_equilibrium
)
self.control_volume.add_reaction_blocks(
has_equilibrium=self.config.has_equilibrium_reactions
)
self.control_volume.add_material_balances(
balance_type=self.config.material_balance_type,
has_rate_reactions=self.config.has_rate_reactions,
has_equilibrium_reactions=self.config.has_equilibrium_reactions,
has_phase_equilibrium=self.config.has_phase_equilibrium,
)
self.control_volume.add_energy_balances(
balance_type=self.config.energy_balance_type,
has_heat_of_reaction=self.config.has_heat_of_reaction,
has_heat_transfer=self.config.has_heat_transfer,
)
self.control_volume.add_momentum_balances(
balance_type=self.config.momentum_balance_type,
has_pressure_change=self.config.has_pressure_change,
)
# Add Ports
self.add_inlet_port()
self.add_outlet_port()
if self.config.has_rate_reactions:
# Add equilibrium reactor performance equation
@self.Constraint(
self.flowsheet().time,
self.config.reaction_package.rate_reaction_idx,
doc="Rate reaction equilibrium constraint",
)
def rate_reaction_constraint(b, t, r):
# Set kinetic reaction rates to zero
return b.control_volume.reactions[t].reaction_rate[r] == 0
# Set references to balance terms at unit level
if (
self.config.has_heat_transfer is True
and self.config.energy_balance_type != EnergyBalanceType.none
):
self.heat_duty = Reference(self.control_volume.heat[:])
if (
self.config.has_pressure_change is True
and self.config.momentum_balance_type != MomentumBalanceType.none
):
self.deltaP = Reference(self.control_volume.deltaP[:])
def _get_performance_contents(self, time_point=0):
var_dict = {}
if hasattr(self, "heat_duty"):
var_dict["Heat Duty"] = self.heat_duty[time_point]
if hasattr(self, "deltaP"):
var_dict["Pressure Change"] = self.deltaP[time_point]
return {"vars": var_dict}
