Source code for idaes.core.control_volume0d

##############################################################################
# Institute for the Design of Advanced Energy Systems Process Systems
# Engineering Framework (IDAES PSE Framework) Copyright (c) 2018-2019, 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.txt and LICENSE.txt for full copyright and
# license information, respectively. Both files are also available online
# at the URL "https://github.com/IDAES/idaes-pse".
##############################################################################
"""
Base class for control volumes
"""

# Import Python libraries
import logging

# Import Pyomo libraries
from pyomo.environ import Constraint, Param, Reals, Var
from pyomo.dae import DerivativeVar

# Import IDAES cores
from idaes.core import (declare_process_block_class,
                        ControlVolumeBlockData,
                        FlowDirection,
                        MaterialFlowBasis)
from idaes.core.util.exceptions import (BalanceTypeNotSupportedError,
                                        ConfigurationError,
                                        PropertyNotSupportedError,
                                        PropertyPackageError)
from idaes.core.util.tables import create_stream_table_dataframe

__author__ = "Andrew Lee"


_log = logging.getLogger(__name__)

# TODO : Custom terms in material balances, other types of material balances
# TODO : Improve flexibility for get_material_flow_terms and associated


[docs]@declare_process_block_class("ControlVolume0DBlock", doc=""" ControlVolume0DBlock is a specialized Pyomo block for IDAES non-discretized control volume blocks, and contains instances of ControlVolume0DBlockData. ControlVolume0DBlock should be used for any control volume with a defined volume and distinct inlets and outlets which does not require spatial discretization. This encompases most basic unit models used in process modeling.""") class ControlVolume0DBlockData(ControlVolumeBlockData): """ 0-Dimensional (Non-Discretised) ControlVolume Class This class forms the core of all non-discretized IDAES models. It provides methods to build property and reaction blocks, and add mass, energy and momentum balances. The form of the terms used in these constraints is specified in the chosen property package. """
[docs] def build(self): """ Build method for ControlVolume0DBlock blocks. Returns: None """ # Call build method from base class super(ControlVolume0DBlockData, self).build()
[docs] def add_geometry(self): """ Method to create volume Var in ControlVolume. Args: None Returns: None """ l_units = self.config.property_package.get_metadata().default_units[ "length"] self.volume = Var(self.flowsheet().config.time, initialize=1.0, doc='Holdup Volume [{}^3]'.format(l_units))
[docs] def add_state_blocks(self, information_flow=FlowDirection.forward, has_phase_equilibrium=None): """ This method constructs the inlet and outlet state blocks for the control volume. Args: information_flow: a FlowDirection Enum indicating whether information flows from inlet-to-outlet or outlet-to-inlet has_phase_equilibrium: indicates whether equilibrium calculations will be required in state blocks package_arguments: dict-like object of arguments to be passed to state blocks as construction arguments Returns: None """ if has_phase_equilibrium is None: raise ConfigurationError( "{} add_state_blocks method was not provided with a " "has_phase_equilibrium argument.".format(self.name)) elif has_phase_equilibrium not in [True, False]: raise ConfigurationError( "{} add_state_blocks method was provided with an invalid " "has_phase_equilibrium argument. Must be True or False" .format(self.name)) tmp_dict = dict(**self.config.property_package_args) tmp_dict["has_phase_equilibrium"] = has_phase_equilibrium tmp_dict["parameters"] = self.config.property_package if information_flow == FlowDirection.forward: tmp_dict["defined_state"] = True elif information_flow == FlowDirection.backward: tmp_dict["defined_state"] = False else: raise ConfigurationError( '{} invalid value for information_flow argument. ' 'Valid values are FlowDirection.forward and ' 'FlowDirection.backward'.format(self.name)) try: self.properties_in = ( self.config.property_package.state_block_class( self.flowsheet().config.time, doc="Material properties at inlet", default=tmp_dict)) # Reverse defined_state tmp_dict_2 = dict(**tmp_dict) tmp_dict_2["defined_state"] = not tmp_dict["defined_state"] self.properties_out = ( self.config.property_package.state_block_class( self.flowsheet().config.time, doc="Material properties at outlet", default=tmp_dict_2)) except AttributeError: raise PropertyPackageError( "{} physical property package has not implemented the " "state_block_class attribute. Please contact the " "developer of the physical property package." .format(self.name))
[docs] def add_reaction_blocks(self, has_equilibrium=None): """ This method constructs the reaction block for the control volume. Args: has_equilibrium: indicates whether equilibrium calculations will be required in reaction block package_arguments: dict-like object of arguments to be passed to reaction block as construction arguments Returns: None """ if has_equilibrium is None: raise ConfigurationError( "{} add_reaction_blocks method was not provided with a " "has_equilibrium argument.".format(self.name)) elif has_equilibrium not in [True, False]: raise ConfigurationError( "{} add_reaction_blocks method was provided with an " "invalid has_equilibrium argument. Must be True or False" .format(self.name)) tmp_dict = dict(**self.config.reaction_package_args) tmp_dict["state_block"] = self.properties_out tmp_dict["has_equilibrium"] = has_equilibrium tmp_dict["parameters"] = self.config.reaction_package try: self.reactions = ( self.config.reaction_package.reaction_block_class( self.flowsheet().config.time, doc="Reaction properties in control volume", default=tmp_dict)) except AttributeError: raise PropertyPackageError( "{} reaction property package has not implemented the " "reaction_block_class attribute. Please contact the " "developer of the reaction property package." .format(self.name))
[docs] def add_phase_component_balances(self, has_rate_reactions=False, has_equilibrium_reactions=False, has_phase_equilibrium=False, has_mass_transfer=False, custom_molar_term=None, custom_mass_term=None): """ This method constructs a set of 0D material balances indexed by time, phase and component. Args: has_rate_reactions: whether default generation terms for rate reactions should be included in material balances has_equilibrium_reactions: whether generation terms should for chemical equilibrium reactions should be included in material balances has_phase_equilibrium: whether generation terms should for phase equilibrium behaviour should be included in material balances has_mass_transfer: whether generic mass transfer terms should be included in material balances custom_molar_term: a Pyomo Expression representing custom terms to be included in material balances on a molar basis. Expression must be indexed by time, phase list and component list custom_mass_term: a Pyomo Expression representing custom terms to be included in material balances on a mass basis. Expression must be indexed by time, phase list and component list Returns: Constraint object representing material balances """ # Get dynamic and holdup flags from config block dynamic = self.config.dynamic has_holdup = self.config.has_holdup # Check that reaction block exists if required if has_rate_reactions or has_equilibrium_reactions: try: rblock = self.reactions except AttributeError: raise ConfigurationError( "{} does not contain a Reaction Block, but material " "balances have been set to contain reaction terms. " "Please construct a reaction block before adding " "balance equations.".format(self.name)) if has_equilibrium_reactions: # Check that reaction block is set to calculate equilibrium for t in self.flowsheet().config.time: if self.reactions[t].config.has_equilibrium is False: raise ConfigurationError( "{} material balance was set to include " "equilibrium reactions, however the associated " "ReactionBlock was not set to include equilibrium " "constraints (has_equilibrium_reactions=False). " "Please correct your configuration arguments." .format(self.name)) if has_phase_equilibrium: # Check that state blocks are set to calculate equilibrium for t in self.flowsheet().config.time: if not self.properties_out[t].config.has_phase_equilibrium: raise ConfigurationError( "{} material balance was set to include phase " "equilibrium, however the associated outlet " "StateBlock was not set to include equilibrium " "constraints (has_phase_equilibrium=False). Please" " correct your configuration arguments." .format(self.name)) if not self.properties_in[t].config.has_phase_equilibrium: raise ConfigurationError( "{} material balance was set to include phase " "equilibrium, however the associated inlet " "StateBlock was not set to include equilibrium " "constraints (has_phase_equilibrium=False). Please" " correct your configuration arguments." .format(self.name)) # Get units from property package units = {} for u in ['length', 'holdup', 'amount', 'time']: try: units[u] = \ self.config.property_package.get_metadata().default_units[u] except KeyError: units[u] = '-' # Test for components that must exist prior to calling this method if has_holdup: if not hasattr(self, "volume"): raise ConfigurationError( "{} control volume must have volume defined to have " "holdup and/or rate reaction terms. Please call the " "add_geometry method before adding balance equations." .format(self.name)) # Material holdup and accumulation if has_holdup: self.material_holdup = Var(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package. component_list, domain=Reals, initialize=1.0, doc="Material holdup in unit [{}]" .format(units['holdup'])) if dynamic: self.material_accumulation = DerivativeVar( self.material_holdup, wrt=self.flowsheet().config.time, doc="Material accumulation in unit [{}/{}]" .format(units['holdup'], units['time'])) # Get phase component list(s) phase_component_list = self._get_phase_comp_list() # Create material balance terms as required # Kinetic reaction generation if has_rate_reactions: if not hasattr(self.config.reaction_package, "rate_reaction_idx"): raise PropertyNotSupportedError( "{} Reaction package does not contain a list of rate " "reactions (rate_reaction_idx), thus does not support " "rate-based reactions.".format(self.name)) self.rate_reaction_generation = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated in " "unit by kinetic reactions [{}/{}]" .format(units['holdup'], units['time'])) # Equilibrium reaction generation if has_equilibrium_reactions: if not hasattr(self.config.reaction_package, "equilibrium_reaction_idx"): raise PropertyNotSupportedError( "{} Reaction package does not contain a list of " "equilibrium reactions (equilibrium_reaction_idx), thus " "does not support equilibrium-based reactions." .format(self.name)) self.equilibrium_reaction_generation = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated in unit " "by equilibrium reactions [{}/{}]" .format(units['holdup'], units['time'])) # Phase equilibrium generation if has_phase_equilibrium: if not hasattr(self.config.property_package, "phase_equilibrium_idx"): raise PropertyNotSupportedError( "{} Property package does not contain a list of phase " "equilibrium reactions (phase_equilibrium_idx), thus does " "not support phase equilibrium.".format(self.name)) self.phase_equilibrium_generation = Var( self.flowsheet().config.time, self.config.property_package.phase_equilibrium_idx, domain=Reals, initialize=0.0, doc="Amount of generation in unit by phase " "equilibria [{}/{}]" .format(units['holdup'], units['time'])) # Material transfer term if has_mass_transfer: self.mass_transfer_term = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Component material transfer into unit [{}/{}]" .format(units['holdup'], units['time'])) # Create rules to substitute material balance terms # Accumulation term def accumulation_term(b, t, p, j): return b.material_accumulation[t, p, j] if dynamic else 0 def kinetic_term(b, t, p, j): return (b.rate_reaction_generation[t, p, j] if has_rate_reactions else 0) def equilibrium_term(b, t, p, j): return (b.equilibrium_reaction_generation[t, p, j] if has_equilibrium_reactions else 0) def phase_equilibrium_term(b, t, p, j): if has_phase_equilibrium: sd = {} for r in b.config.property_package.phase_equilibrium_idx: if b.config.property_package.\ phase_equilibrium_list[r][0] == j: if b.config.property_package.\ phase_equilibrium_list[r][1][0] == p: sd[r] = 1 elif b.config.property_package.\ phase_equilibrium_list[r][1][1] == p: sd[r] = -1 else: sd[r] = 0 else: sd[r] = 0 return sum(b.phase_equilibrium_generation[t, r] * sd[r] for r in b.config.property_package. phase_equilibrium_idx) else: return 0 def transfer_term(b, t, p, j): return (b.mass_transfer_term[t, p, j] if has_mass_transfer else 0) def user_term_mol(b, t, p, j): if custom_molar_term is not None: flow_basis = b.properties_out[t].get_material_flow_basis() if flow_basis == MaterialFlowBasis.molar: return custom_molar_term(t, p, j) elif flow_basis == MaterialFlowBasis.mass: try: return (custom_molar_term(t, p, j) * b.properties_out[t].mw[j]) except AttributeError: raise PropertyNotSupportedError( "{} property package does not support " "molecular weight (mw), which is required for " "using custom terms in material balances." .format(self.name)) else: raise ConfigurationError( "{} contained a custom_molar_term argument, but " "the property package used an undefined basis " "(MaterialFlowBasis.other). Custom terms can " "only be used when the property package declares " "a molar or mass flow basis.".format(self.name)) else: return 0 def user_term_mass(b, t, p, j): if custom_mass_term is not None: flow_basis = b.properties_out[t].get_material_flow_basis() if flow_basis == MaterialFlowBasis.mass: return custom_mass_term(t, p, j) elif flow_basis == MaterialFlowBasis.molar: try: return (custom_mass_term(t, p, j) / b.properties_out[t].mw[j]) except AttributeError: raise PropertyNotSupportedError( "{} property package does not support " "molecular weight (mw), which is required for " "using custom terms in material balances." .format(self.name)) else: raise ConfigurationError( "{} contained a custom_mass_term argument, but " "the property package used an undefined basis " "(MaterialFlowBasis.other). Custom terms can " "only be used when the property package declares " "a molar or mass flow basis.".format(self.name)) else: return 0 # Add component balances @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material balances") def material_balances(b, t, p, j): if j in phase_component_list[p]: return accumulation_term(b, t, p, j) == ( b.properties_in[t].get_material_flow_terms(p, j) - b.properties_out[t].get_material_flow_terms(p, j) + kinetic_term(b, t, p, j) * b._rxn_rate_conv(t, j, has_rate_reactions) + equilibrium_term(b, t, p, j) + phase_equilibrium_term(b, t, p, j) + transfer_term(b, t, p, j) + user_term_mol(b, t, p, j) + user_term_mass(b, t, p, j)) else: return Constraint.Skip # TODO: Need to set material_holdup = 0 for non-present component-phase # pairs. Not ideal, but needed to close DoF. Is there a better way? # Material Holdup if has_holdup: if not hasattr(self, "phase_fraction"): self._add_phase_fractions() @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material holdup calculations") def material_holdup_calculation(b, t, p, j): if j in phase_component_list[p]: return b.material_holdup[t, p, j] == ( b.volume[t]*self.phase_fraction[t, p] * b.properties_out[t].get_material_density_terms(p, j)) else: return b.material_holdup[t, p, j] == 0 if has_rate_reactions: # Add extents of reaction and stoichiometric constraints self.rate_reaction_extent = Var( self.flowsheet().config.time, self.config.reaction_package.rate_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of kinetic reactions[{}/{}]" .format(units['holdup'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Kinetic reaction stoichiometry constraint") def rate_reaction_stoichiometry_constraint(b, t, p, j): if j in phase_component_list[p]: rparam = rblock[t]._params return b.rate_reaction_generation[t, p, j] == ( sum(rparam.rate_reaction_stoichiometry[r, p, j] * b.rate_reaction_extent[t, r] for r in b.config.reaction_package. rate_reaction_idx)) else: return Constraint.Skip if has_equilibrium_reactions: # Add extents of reaction and stoichiometric constraints self.equilibrium_reaction_extent = Var( self.flowsheet().config.time, self.config.reaction_package.equilibrium_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of equilibrium reactions[{}/{}]" .format(units['holdup'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Equilibrium reaction stoichiometry") def equilibrium_reaction_stoichiometry_constraint(b, t, p, j): if j in phase_component_list[p]: return b.equilibrium_reaction_generation[t, p, j] == ( sum(rblock[t]._params. equilibrium_reaction_stoichiometry[r, p, j] * b.equilibrium_reaction_extent[t, r] for r in b.config.reaction_package. equilibrium_reaction_idx)) else: return Constraint.Skip return self.material_balances
[docs] def add_total_component_balances(self, has_rate_reactions=False, has_equilibrium_reactions=False, has_phase_equilibrium=False, has_mass_transfer=False, custom_molar_term=None, custom_mass_term=None): """ This method constructs a set of 0D material balances indexed by time and component. Args: has_rate_reactions - whether default generation terms for rate reactions should be included in material balances has_equilibrium_reactions - whether generation terms should for chemical equilibrium reactions should be included in material balances has_phase_equilibrium - whether generation terms should for phase equilibrium behaviour should be included in material balances has_mass_transfer - whether generic mass transfer terms should be included in material balances custom_molar_term - a Pyomo Expression representing custom terms to be included in material balances on a molar basis. Expression must be indexed by time, phase list and component list custom_mass_term - a Pyomo Expression representing custom terms to be included in material balances on a mass basis. Expression must be indexed by time, phase list and component list Returns: Constraint object representing material balances """ # Get dynamic and holdup flags from config block dynamic = self.config.dynamic has_holdup = self.config.has_holdup # Check that reaction block exists if required if has_rate_reactions or has_equilibrium_reactions: try: rblock = self.reactions except AttributeError: raise ConfigurationError( "{} does not contain a Reaction Block, but material " "balances have been set to contain reaction terms. " "Please construct a reaction block before adding " "balance equations.".format(self.name)) if has_equilibrium_reactions: # Check that reaction block is set to calculate equilibrium for t in self.flowsheet().config.time: if self.reactions[t].config.has_equilibrium is False: raise ConfigurationError( "{} material balance was set to include " "equilibrium reactions, however the associated " "ReactionBlock was not set to include equilibrium " "constraints (has_equilibrium_reactions=False). " "Please correct your configuration arguments." .format(self.name)) if has_phase_equilibrium: # Check that state blocks are set to calculate equilibrium for t in self.flowsheet().config.time: if not self.properties_out[t].config.has_phase_equilibrium: raise ConfigurationError( "{} material balance was set to include phase " "equilibrium, however the associated outlet " "StateBlock was not set to include equilibrium " "constraints (has_phase_equilibrium=False). Please" " correct your configuration arguments." .format(self.name)) if not self.properties_in[t].config.has_phase_equilibrium: raise ConfigurationError( "{} material balance was set to include phase " "equilibrium, however the associated inlet " "StateBlock was not set to include equilibrium " "constraints (has_phase_equilibrium=False). Please" " correct your configuration arguments." .format(self.name)) # Get units from property package units = {} for u in ['length', 'holdup', 'amount', 'time']: try: units[u] = \ self.config.property_package.get_metadata().default_units[u] except KeyError: units[u] = '-' # Test for components that must exist prior to calling this method if has_holdup: if not hasattr(self, "volume"): raise ConfigurationError( "{} control volume must have volume defined to have " "holdup and/or rate reaction terms. Please call the " "add_geometry method before adding balance equations." .format(self.name)) # Material holdup and accumulation if has_holdup: self.material_holdup = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Material holdup in unit [{}]".format(units['holdup'])) if dynamic: self.material_accumulation = DerivativeVar( self.material_holdup, wrt=self.flowsheet().config.time, doc="Material accumulation in unit [{}/{}]" .format(units['holdup'], units['time'])) # Get phase component list(s) phase_component_list = self._get_phase_comp_list() # Create material balance terms as required # Kinetic reaction generation if has_rate_reactions: if not hasattr(self.config.reaction_package, "rate_reaction_idx"): raise PropertyNotSupportedError( "{} Reaction package does not contain a list of rate " "reactions (rate_reaction_idx), thus does not support " "rate-based reactions.".format(self.name)) self.rate_reaction_generation = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated in " "unit by kinetic reactions [{}/{}]" .format(units['holdup'], units['time'])) # Equilibrium reaction generation if has_equilibrium_reactions: if not hasattr(self.config.reaction_package, "equilibrium_reaction_idx"): raise PropertyNotSupportedError( "{} Reaction package does not contain a list of " "equilibrium reactions (equilibrium_reaction_idx), thus " "does not support equilibrium-based reactions." .format(self.name)) self.equilibrium_reaction_generation = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated in unit " "by equilibrium reactions [{}/{}]" .format(units['holdup'], units['time'])) # Material transfer term if has_mass_transfer: self.mass_transfer_term = Var( self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Component material transfer into unit [{}/{}]" .format(units['holdup'], units['time'])) # Create rules to substitute material balance terms # Accumulation term def accumulation_term(b, t, p, j): return b.material_accumulation[t, p, j] if dynamic else 0 def kinetic_term(b, t, p, j): return (b.rate_reaction_generation[t, p, j] if has_rate_reactions else 0) def equilibrium_term(b, t, p, j): return (b.equilibrium_reaction_generation[t, p, j] if has_equilibrium_reactions else 0) def transfer_term(b, t, p, j): return (b.mass_transfer_term[t, p, j] if has_mass_transfer else 0) def user_term_mol(b, t, j): if custom_molar_term is not None: flow_basis = b.properties_out[t].get_material_flow_basis() if flow_basis == MaterialFlowBasis.molar: return custom_molar_term(t, j) elif flow_basis == MaterialFlowBasis.mass: try: return (custom_molar_term(t, j) * b.properties_out[t].mw[j]) except AttributeError: raise PropertyNotSupportedError( "{} property package does not support " "molecular weight (mw), which is required for " "using custom terms in material balances." .format(self.name)) else: raise ConfigurationError( "{} contained a custom_molar_term argument, but " "the property package used an undefined basis " "(MaterialFlowBasis.other). Custom terms can " "only be used when the property package declares " "a molar or mass flow basis.".format(self.name)) else: return 0 def user_term_mass(b, t, j): if custom_mass_term is not None: flow_basis = b.properties_out[t].get_material_flow_basis() if flow_basis == MaterialFlowBasis.mass: return custom_mass_term(t, j) elif flow_basis == MaterialFlowBasis.molar: try: return (custom_mass_term(t, j) / b.properties_out[t].mw[j]) except AttributeError: raise PropertyNotSupportedError( "{} property package does not support " "molecular weight (mw), which is required for " "using custom terms in material balances." .format(self.name)) else: raise ConfigurationError( "{} contained a custom_mass_term argument, but " "the property package used an undefined basis " "(MaterialFlowBasis.other). Custom terms can " "only be used when the property package declares " "a molar or mass flow basis.".format(self.name)) else: return 0 # Add component balances @self.Constraint(self.flowsheet().config.time, self.config.property_package.component_list, doc="Material balances") def material_balances(b, t, j): cplist = [] for p in self.config.property_package.phase_list: if j in phase_component_list[p]: cplist.append(p) return ( sum(accumulation_term(b, t, p, j) for p in cplist) == sum(b.properties_in[t].get_material_flow_terms(p, j) for p in cplist) - sum(b.properties_out[t].get_material_flow_terms(p, j) for p in cplist) + sum(kinetic_term(b, t, p, j) for p in cplist) * b._rxn_rate_conv(t, j, has_rate_reactions) + sum(equilibrium_term(b, t, p, j) for p in cplist) + sum(transfer_term(b, t, p, j) for p in cplist) + user_term_mol(b, t, j) + user_term_mass(b, t, j)) # TODO: Need to set material_holdup = 0 for non-present component-phase # pairs. Not ideal, but needed to close DoF. Is there a better way? # Material Holdup if has_holdup: if not hasattr(self, "phase_fraction"): self._add_phase_fractions() @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material holdup calculations") def material_holdup_calculation(b, t, p, j): if j in phase_component_list[p]: return b.material_holdup[t, p, j] == ( b.volume[t]*self.phase_fraction[t, p] * b.properties_out[t].get_material_density_terms(p, j)) else: return b.material_holdup[t, p, j] == 0 if has_rate_reactions: # Add extents of reaction and stoichiometric constraints self.rate_reaction_extent = Var( self.flowsheet().config.time, self.config.reaction_package.rate_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of kinetic reactions[{}/{}]" .format(units['holdup'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Kinetic reaction stoichiometry constraint") def rate_reaction_stoichiometry_constraint(b, t, p, j): if j in phase_component_list[p]: rparam = rblock[t]._params return b.rate_reaction_generation[t, p, j] == ( sum(rparam.rate_reaction_stoichiometry[r, p, j] * b.rate_reaction_extent[t, r] for r in b.config. reaction_package.rate_reaction_idx)) else: return Constraint.Skip if has_equilibrium_reactions: # Add extents of reaction and stoichiometric constraints self.equilibrium_reaction_extent = Var( self.flowsheet().config.time, self.config.reaction_package.equilibrium_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of equilibrium reactions[{}/{}]" .format(units['holdup'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Equilibrium reaction stoichiometry") def equilibrium_reaction_stoichiometry_constraint(b, t, p, j): if j in phase_component_list[p]: return b.equilibrium_reaction_generation[t, p, j] == ( sum(rblock[t]._params. equilibrium_reaction_stoichiometry[r, p, j] * b.equilibrium_reaction_extent[t, r] for r in b.config.reaction_package. equilibrium_reaction_idx)) else: return Constraint.Skip return self.material_balances
[docs] def add_total_element_balances(self, has_rate_reactions=False, has_equilibrium_reactions=False, has_phase_equilibrium=False, has_mass_transfer=False, custom_elemental_term=None): """ This method constructs a set of 0D element balances indexed by time. Args: has_rate_reactions - whether default generation terms for rate reactions should be included in material balances has_equilibrium_reactions - whether generation terms should for chemical equilibrium reactions should be included in material balances has_phase_equilibrium - whether generation terms should for phase equilibrium behaviour should be included in material balances has_mass_transfer - whether generic mass transfer terms should be included in material balances custom_elemental_term - a Pyomo Expression representing custom terms to be included in material balances on a molar elemental basis. Expression must be indexed by time and element list Returns: Constraint object representing material balances """ # Get dynamic and holdup flags from config block dynamic = self.config.dynamic has_holdup = self.config.has_holdup # Check that property package supports element balances if not hasattr(self.config.property_package, "element_list"): raise PropertyNotSupportedError( "{} property package provided does not contain a list of " "elements (element_list), and thus does not support " "elemental material balances. Please choose another type " "of material balance or a property package which supports " "elemental balances.") # Check for valid arguments to write total elemental balance if has_rate_reactions: raise ConfigurationError( "{} add_total_element_balances method provided with " "argument has_rate_reactions = True. Total element " "balances do not support rate based reactions, " "please correct your configuration arguments" .format(self.name)) if has_equilibrium_reactions: raise ConfigurationError( "{} add_total_element_balances method provided with " "argument has_equilibrium_reactions = True. Total element " "balances do not support equilibrium based reactions, " "please correct your configuration arguments" .format(self.name)) if has_phase_equilibrium: raise ConfigurationError( "{} add_total_element_balances method provided with " "argument has_phase_equilibrium = True. Total element " "balances do not support equilibrium based reactions, " "please correct your configuration arguments" .format(self.name)) # Test for components that must exist prior to calling this method if has_holdup: if not hasattr(self, "volume"): raise ConfigurationError( "{} control volume must have volume defined to have " "holdup terms. Please call the " "add_geometry method before adding balance equations." .format(self.name)) # Get units from property package units = {} for u in ['amount', 'time']: try: units[u] = \ self.config.property_package.get_metadata().default_units[u] except KeyError: units[u] = '-' # Add Material Balance terms if has_holdup: self.element_holdup = Var( self.flowsheet().config.time, self.config.property_package.element_list, domain=Reals, initialize=1.0, doc="Elemental holdup in unit [{}]" .format(units['amount'])) if dynamic: self.element_accumulation = DerivativeVar( self.element_holdup, wrt=self.flowsheet().config.time, doc="Elemental accumulation in unit [{}/{}]" .format(units['amount'], units['time'])) @self.Expression(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.element_list, doc="Inlet elemental flow terms [{}/{}]" .format(units['amount'], units['time'])) def elemental_flow_in(b, t, p, e): return sum(b.properties_in[t].get_material_flow_terms(p, j) * b.properties_out[t]._params.element_comp[j][e] for j in b.config.property_package.component_list) @self.Expression(self.flowsheet().config.time, self.config.property_package.phase_list, self.config.property_package.element_list, doc="Outlet elemental flow terms [{}/{}]" .format(units['amount'], units['time'])) def elemental_flow_out(b, t, p, e): return sum(b.properties_out[t].get_material_flow_terms(p, j) * b.properties_out[t]._params.element_comp[j][e] for j in b.config.property_package.component_list) # Create material balance terms as needed if has_mass_transfer: self.elemental_mass_transfer_term = Var( self.flowsheet().config.time, self.config.property_package.element_list, domain=Reals, initialize=0.0, doc="Element material transfer into unit [{}/{}]" .format(units['amount'], units['time'])) # Create rules to substitute material balance terms # Accumulation term def accumulation_term(b, t, e): return b.element_accumulation[t, e] if dynamic else 0 # Mass transfer term def transfer_term(b, t, e): return (b.elemental_mass_transfer_term[t, e] if has_mass_transfer else 0) # Custom term def user_term(t, e): if custom_elemental_term is not None: return custom_elemental_term(t, e) else: return 0 # Element balances @self.Constraint(self.flowsheet().config.time, self.config.property_package.element_list, doc="Elemental material balances") def element_balances(b, t, e): return accumulation_term(b, t, e) == ( sum(b.elemental_flow_in[t, p, e] for p in b.config.property_package.phase_list) - sum(b.elemental_flow_out[t, p, e] for p in b.config.property_package.phase_list) + transfer_term(b, t, e) + user_term(t, e)) # Elemental Holdup if has_holdup: if not hasattr(self, "phase_fraction"): self._add_phase_fractions() @self.Constraint(self.flowsheet().config.time, self.config.property_package.element_list, doc="Elemental holdup calculation") def elemental_holdup_calculation(b, t, e): return b.element_holdup[t, e] == ( b.volume[t] * sum(b.phase_fraction[t, p] * b.properties_out[t].get_material_density_terms(p, j) * b.properties_out[t] ._params.element_comp[j][e] for p in b.config.property_package.phase_list for j in b.config.property_package.component_list)) return self.element_balances
[docs] def add_total_material_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_total_material_balances (yet)." .format(self.name))
[docs] def add_total_enthalpy_balances(self, has_heat_of_reaction=False, has_heat_transfer=False, has_work_transfer=False, custom_term=None): """ This method constructs a set of 0D enthalpy balances indexed by time and phase. Args: has_heat_of_reaction - whether terms for heat of reaction should be included in enthalpy balance has_heat_transfer - whether terms for heat transfer should be included in enthalpy balances has_work_transfer - whether terms for work transfer should be included in enthalpy balances custom_term - a Pyomo Expression representing custom terms to be included in enthalpy balances. Expression must be indexed by time and phase list Returns: Constraint object representing enthalpy balances """ # Get dynamic and holdup flags from config block dynamic = self.config.dynamic has_holdup = self.config.has_holdup # Test for components that must exist prior to calling this method if has_holdup: if not hasattr(self, "volume"): raise ConfigurationError( "{} control volume must have volume defined to have " "holdup terms. Please call the " "add_geometry method before adding balance equations." .format(self.name)) if has_heat_of_reaction: if not (hasattr(self, "rate_reaction_extent") or hasattr(self, "equilibrium_reaction_extent")): raise ConfigurationError( "{} extent of reaction terms must exist in order to " "have heat of reaction terms. Please ensure that " "add_material_balance (or equivalent) is called before" " adding energy balances.".format(self.name)) # Get units from property package units = {} for u in ['energy', 'time']: try: units[u] = \ self.config.property_package.get_metadata().default_units[u] except KeyError: units[u] = '-' # Create variables if has_holdup: self.enthalpy_holdup = Var( self.flowsheet().config.time, self.config.property_package.phase_list, domain=Reals, initialize=1.0, doc="Enthalpy holdup in unit [{}]" .format(units['energy'])) if dynamic is True: self.enthalpy_accumulation = DerivativeVar( self.enthalpy_holdup, wrt=self.flowsheet().config.time, doc="Enthaly holdup in unit [{}/{}]" .format(units['energy'], units['time'])) # Create scaling factor self.scaling_factor_energy = Param( default=1e-6, mutable=True, doc='Energy balance scaling parameter') # Create energy balance terms as needed # Heat transfer term if has_heat_transfer: self.heat = Var(self.flowsheet().config.time, domain=Reals, initialize=0.0, doc="Heat transfered in unit [{}/{}]" .format(units['energy'], units['time'])) # Work transfer if has_work_transfer: self.work = Var(self.flowsheet().config.time, domain=Reals, initialize=0.0, doc="Work transfered in unit [{}/{}]" .format(units['energy'], units['time'])) # Heat of Reaction if has_heat_of_reaction: @self.Expression(self.flowsheet().config.time, doc="Heat of reaction term [{}/{}]" .format(units['energy'], units['time'])) def heat_of_reaction(b, t): if hasattr(self, "rate_reaction_extent"): rate_heat = -sum(b.rate_reaction_extent[t, r] * b.reactions[t].dh_rxn[r] for r in self.config.reaction_package. rate_reaction_idx) else: rate_heat = 0 if hasattr(self, "equilibrium_reaction_extent"): equil_heat = -sum( b.equilibrium_reaction_extent[t, e] * b.reactions[t].dh_rxn[e] for e in self.config.reaction_package. equilibrium_reaction_idx) else: equil_heat = 0 return rate_heat + equil_heat # Create rules to substitute energy balance terms # Accumulation term def accumulation_term(b, t, p): return b.enthalpy_accumulation[t, p] if dynamic else 0 def heat_term(b, t): return b.heat[t] if has_heat_transfer else 0 def work_term(b, t): return b.work[t] if has_work_transfer else 0 def rxn_heat_term(b, t): return b.heat_of_reaction[t] if has_heat_of_reaction else 0 # Custom term def user_term(t): if custom_term is not None: return custom_term(t) else: return 0 # Energy balance equation @self.Constraint(self.flowsheet().config.time, doc="Energy balances") def enthalpy_balances(b, t): return (sum(accumulation_term(b, t, p) for p in b.config.property_package.phase_list) * b.scaling_factor_energy) == ( sum(b.properties_in[t].get_enthalpy_flow_terms(p) for p in b.config.property_package.phase_list) * b.scaling_factor_energy - sum(self.properties_out[t].get_enthalpy_flow_terms(p) for p in b.config.property_package.phase_list) * b.scaling_factor_energy + heat_term(b, t)*b.scaling_factor_energy + work_term(b, t)*b.scaling_factor_energy + rxn_heat_term(b, t)*b.scaling_factor_energy + user_term(t)*b.scaling_factor_energy) # Energy Holdup if has_holdup: if not hasattr(self, "phase_fraction"): self._add_phase_fractions() @self.Constraint(self.flowsheet().config.time, self.config.property_package.phase_list, doc="Enthalpy holdup constraint") def enthalpy_holdup_calculation(b, t, p): return b.enthalpy_holdup[t, p] == ( b.volume[t]*self.phase_fraction[t, p] * b.properties_out[t].get_energy_density_terms(p)) return self.enthalpy_balances
[docs] def add_phase_enthalpy_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_phase_enthalpy_balances." .format(self.name))
[docs] def add_phase_energy_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_phase_energy_balances." .format(self.name))
[docs] def add_total_energy_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_total_energy_balances." .format(self.name))
[docs] def add_total_pressure_balances(self, has_pressure_change=False, custom_term=None): """ This method constructs a set of 0D pressure balances indexed by time. Args: has_pressure_change - whether terms for pressure change should be included in enthalpy balances custom_term - a Pyomo Expression representing custom terms to be included in pressure balances. Expression must be indexed by time Returns: Constraint object representing pressure balances """ # Get units from property package try: p_units = (self.config.property_package.get_metadata(). default_units['pressure']) except KeyError: p_units = '-' # Add Momentum Balance Variables as necessary if has_pressure_change: self.deltaP = Var(self.flowsheet().config.time, domain=Reals, initialize=0.0, doc="Pressure difference across unit [{}]" .format(p_units)) # Create rules to substitute energy balance terms # Pressure change term def deltaP_term(b, t): return b.deltaP[t] if has_pressure_change else 0 # Custom term def user_term(t): if custom_term is not None: return custom_term(t) else: return 0 # Create scaling factor self.scaling_factor_pressure = Param( default=1e-4, mutable=True, doc='Momentum balance scaling parameter') # Momentum balance equation @self.Constraint(self.flowsheet().config.time, doc='Momentum balance') def pressure_balance(b, t): return 0 == (b.properties_in[t].pressure * b.scaling_factor_pressure - b.properties_out[t].pressure * b.scaling_factor_pressure + deltaP_term(b, t)*b.scaling_factor_pressure + user_term(t)*b.scaling_factor_pressure) return self.pressure_balance
[docs] def add_phase_pressure_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_phase_pressure_balances." .format(self.name))
[docs] def add_phase_momentum_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_phase_momentum_balances." .format(self.name))
[docs] def add_total_momentum_balances(self, *args, **kwargs): raise BalanceTypeNotSupportedError( "{} OD control volumes do not support " "add_total_momentum_balances." .format(self.name))
[docs] def model_check(blk): """ This method executes the model_check methods on the associated state blocks (if they exist). This method is generally called by a unit model as part of the unit's model_check method. Args: None Returns: None """ # Try property block model check for t in blk.flowsheet().config.time: try: blk.properties_in[t].model_check() except AttributeError: _log.warning('{} ControlVolume inlet property block has no ' 'model checks. To correct this, add a model_check' ' method to the associated StateBlock class.' .format(blk.name)) try: blk.properties_out[t].model_check() except AttributeError: _log.warning('{} ControlVolume outlet property block has no ' 'model checks. To correct this, add a ' 'model_check method to the associated ' 'StateBlock class.'.format(blk.name)) try: blk.reactions[t].model_check() except AttributeError: _log.warning('{} ControlVolume outlet reaction block has no ' 'model check. To correct this, add a ' 'model_check method to the associated ' 'ReactionBlock class.'.format(blk.name))
[docs] def initialize(blk, state_args=None, outlvl=0, optarg=None, solver='ipopt', hold_state=True): ''' Initialisation routine for 0D control volume (default solver ipopt) 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 initialisation routine. **Valid values:** **0** - no output (default), **1** - return solver state for each step in routine, **2** - include solver output infomation (tee=True) optarg : solver options dictionary object (default=None) solver : str indicating whcih solver to use during initialization (default = 'ipopt') hold_state : flag indicating whether the initialization routine should unfix any state variables fixed during initialization, **default** - True. **Valid values:** **True** - states variables are not unfixed, and a dict of returned containing flags for which states were fixed during initialization, **False** - state variables are unfixed after initialization by calling the release_state method. Returns: If hold_states is True, returns a dict containing flags for which states were fixed during initialization. ''' # Get inlet state if not provided if state_args is None: state_args = {} state_dict = ( blk.properties_in[ blk.flowsheet().config.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 state blocks flags = blk.properties_in.initialize(outlvl=outlvl-1, optarg=optarg, solver=solver, hold_state=hold_state, state_args=state_args) blk.properties_out.initialize(outlvl=outlvl-1, optarg=optarg, solver=solver, hold_state=False, state_args=state_args) try: blk.reactions.initialize(outlvl=outlvl-1, optarg=optarg, solver=solver) except AttributeError: pass if outlvl > 0: _log.info('{} Initialisation Complete'.format(blk.name)) return flags
[docs] def release_state(blk, flags, outlvl=0): ''' Method to release state variables fixed during initialisation. Keyword Arguments: flags : dict containing information of which state variables were fixed during initialization, and should now be unfixed. This dict is returned by initialize if hold_state = True. outlvl : sets output level of logging Returns: None ''' blk.properties_in.release_state(flags, outlvl=outlvl-1)
def _add_phase_fractions(self): """ This method constructs the phase_fraction variables for the control volume, and the associated constraint on the sum of phase_fractions == 1. For systems with only one phase, phase_fraction is created as a Pyomo Expression with a value of 1. Args: None Returns: None """ if len(self.config.property_package.phase_list) > 1: self.phase_fraction = Var( self.flowsheet().config.time, self.config.property_package.phase_list, initialize=1 / len(self.config. property_package.phase_list), doc='Volume fraction of holdup by phase') @self.Constraint(self.flowsheet().config.time, doc='Sum of phase fractions == 1') def sum_of_phase_fractions(self, t): return 1 == sum(self.phase_fraction[t, p] for p in self.config. property_package.phase_list) else: @self.Expression(self.flowsheet().config.time, self.config.property_package.phase_list, doc='Volume fraction of holdup by phase') def phase_fraction(self, t, p): return 1 def _rxn_rate_conv(b, t, j, has_rate_reactions): """ Wrapper method for the _rxn_rate_conv method to hide the x argument required for 1D control volumes. """ # Call the method in control_volume_base with x=None return super()._rxn_rate_conv(t, None, j, has_rate_reactions) def _get_performance_contents(self, time_point=0): """ Collect all CV variables which are present to report. """ var_dict = {} expr_dict = {} param_dict = {} time_only_vars = {"volume": "Volume", "heat": "Heat Transfer", "work": "Work Transfer", "deltaP": "Pressure Change"} for v, n in time_only_vars.items(): try: var_dict[n] = getattr(self, v)[time_point] except AttributeError: pass p_vars = { "phase_fraction": "Phase Fraction", "enthalpy_holdup": "Enthalpy Holdup", "enthalpy_accumulation": "Enthalpy Accumulation"} for v, n in p_vars.items(): try: var_obj = getattr(self, v) for p in self.config.property_package.phase_list: var_dict[f"{n} [{p}]"] = var_obj[time_point, p] except AttributeError: pass pc_vars = { "material_holdup": "Material Holdup", "material_accumulation": "Material Accumulation", "rate_reaction_generation": "Rate Reaction Generation", "equilibrium_reaction_generation": "Equilibrium Reaction Generation", "mass_transfer_term": "Mass Transfer Term"} for v, n in pc_vars.items(): try: var_obj = getattr(self, v) for p in self.config.property_package.phase_list: for j in self.config.property_package.component_list: var_dict[f"{n} [{p}, {j}]"] = \ var_obj[time_point, p, j] except AttributeError: pass if hasattr(self, "rate_reaction_extent"): for r in self.config.reaction_package.rate_reaction_idx: var_dict[f"Rate Reaction Extent [{r}]"] = \ self.rate_reaction_extent[time_point, r] if hasattr(self, "equilibrium_reaction_extent"): for r in self.config.reaction_package.equilibrium_reaction_idx: var_dict[f"Equilibrium Reaction Extent [{r}]"] = \ self.equilibrium_reaction_extent[time_point, r] if hasattr(self, "phase_equilibrium_generation"): for r in self.config.property_package.phase_equilibrium_idx: var_dict[f"Phase Equilibrium Generation [{r}]"] = \ self.phase_equilibrium_generation[time_point, r] e_vars = { "element_holdup": "Elemental Holdup", "element_accumulation": "Elemental Accumulation", "elemental_mass_transfer_term": "Elemental Transfer Term"} for v, n in e_vars.items(): try: var_obj = getattr(self, v) for e in self.config.property_package.element_list: var_dict[f"{n} [{e}]"] = var_obj[time_point, e] except AttributeError: pass time_only_exprs = {"heat_of_reaction": "Heat of Reaction Term"} for e, n in time_only_exprs.items(): try: expr_dict[n] = getattr(self, e)[time_point] except AttributeError: pass e_exprs = {"elemental_flow_in": "Element Flow In", "elemental_flow_out": "Element Flow Out"} for o, n in e_exprs.items(): try: expr_obj = getattr(self, o) for p in self.config.property_package.phase_list: for e in self.config.property_package.element_list: expr_dict[f"{n} [{p}, {e}]"] = \ expr_obj[time_point, p, e] except AttributeError: pass params = {"scaling_factor_energy": "Energy Scaling", "scaling_factor_pressure": "Pressure Scaling"} for p, n in params.items(): try: param_dict[n] = getattr(self, p) except AttributeError: pass return {"vars": var_dict, "exprs": expr_dict, "params": param_dict} def _get_stream_table_contents(self, time_point=0): """ Assume unit has standard configuration of 1 inlet and 1 outlet. Developers should overload this as appropriate. """ try: return create_stream_table_dataframe({"In": self.properties_in, "Out": self.properties_out}, time_point=time_point) except AttributeError: return (f"Unit model {self.name} does not have the standard Port " f"names (inet and outlet). Please contact the unit model " f"developer to develop a unit specific stream table.")