Source code for idaes.core.control_volume1d

##############################################################################
# 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 copy
import logging

# Import Pyomo libraries
from pyomo.environ import (Constraint,
                           Param,
                           Reals,
                           TransformationFactory,
                           Var)
from pyomo.dae import ContinuousSet, DerivativeVar
from pyomo.common.config import ConfigValue, In
from pyutilib.enum import Enum

# Import IDAES cores
from idaes.core import (declare_process_block_class,
                        ControlVolumeBlockData,
                        FlowDirection,
                        MaterialFlowBasis)
from idaes.core.util.exceptions import (BalanceTypeNotSupportedError,
                                        ConfigurationError,
                                        PropertyNotSupportedError)
from idaes.core.util.misc import add_object_reference
from idaes.core.util.config import (is_transformation_method,
                                    is_transformation_scheme)

__author__ = "Andrew Lee, Jaffer Ghouse"


_log = logging.getLogger(__name__)

# TODO : Custom terms in material balances, other types of material balances
# Diffusion terms need to be added


# Enumerate options for area
DistributedVars = Enum(
    'variant',
    'uniform')


[docs]@declare_process_block_class("ControlVolume1DBlock", doc=""" ControlVolume1DBlock is a specialized Pyomo block for IDAES control volume blocks discretized in one spatial direction, and contains instances of ControlVolume1DBlockData. ControlVolume1DBlock should be used for any control volume with a defined volume and distinct inlets and outlets where there is a single spatial domain parallel to the material flow direction. This encompases unit operations such as plug flow reactors and pipes.""") class ControlVolume1DBlockData(ControlVolumeBlockData): """ 1-Dimensional ControlVolume Class This class forms the core of all 1-D 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. """ CONFIG = ControlVolumeBlockData.CONFIG() CONFIG.declare("area_definition", ConfigValue( default=DistributedVars.uniform, domain=In(DistributedVars), description="Argument for defining form of area variable", doc="""Argument defining whether area variable should be spatially variant or not. **default** - DistributedVars.uniform. **Valid values:** { DistributedVars.uniform - area does not vary across spatial domian, DistributedVars.variant - area can vary over the domain and is indexed by time and space.}""")) CONFIG.declare("transformation_method", ConfigValue( default=None, domain=is_transformation_method, description="DAE transformation method", doc="""Method to use to transform domain. Must be a method recognised by the Pyomo TransformationFactory.""")) CONFIG.declare("transformation_scheme", ConfigValue( default=None, domain=is_transformation_scheme, description="DAE transformation scheme", doc="""Scheme to use when transformating domain. See Pyomo documentation for supported schemes.""")) CONFIG.declare("finite_elements", ConfigValue( default=None, domain=int, description="Number of finite elements", doc="""Number of finite elements to use in transformation (equivalent to Pyomo nfe argument).""")) CONFIG.declare("collocation_points", ConfigValue( default=None, domain=int, description="Number of collocation points", doc="""Number of collocation points to use (equivalent to Pyomo ncp argument)."""))
[docs] def build(self): """ Build method for ControlVolume1DBlock blocks. Returns: None """ # Call build method from base class super(ControlVolume1DBlockData, self).build() self._validate_config_args()
def _validate_config_args(self): # Validate DAE config arguments if self.config.transformation_method is None: raise ConfigurationError( "{} was not provided a value for the transformation_method" " configuration argument. Please provide a valid value." .format(self.name)) if self.config.transformation_scheme is None: raise ConfigurationError( "{} was not provided a value for the transformation_scheme" " configuration argument. Please provide a valid value." .format(self.name)) elif ((self.config.transformation_method == "dae.finite_difference" and self.config.transformation_scheme not in ["BACKWARD", "FORWARD"]) or (self.config.transformation_method == "dae.collocation" and self.config.transformation_scheme not in ["LAGRANGE-LEGENDRE", "LAGRANGE-RADAU"])): raise ConfigurationError( "{} transformation_scheme configuration argument is not " "consistent with transformation_method argument. See Pyomo" " documentation for argument options." .format(self.name))
[docs] def add_geometry(self, length_domain=None, length_domain_set=[0.0, 1.0], flow_direction=FlowDirection.forward): """ Method to create spatial domain and volume Var in ControlVolume. Args: length_domain - (optional) a ContinuousSet to use as the length domain for the ControlVolume. If not provided, a new ContinuousSet will be created (default=None). ContinuousSet should be normalized to run between 0 and 1. length_domain_set - (optional) list of point to use to initialize a new ContinuousSet if length_domain is not provided (default = [0.0, 1.0]). flow_direction - argument indicating direction of material flow relative to length domain. Valid values: - FlowDirection.forward (default), flow goes from 0 to 1. - FlowDirection.backward, flow goes from 1 to 0 Returns: None """ l_units = self.config.property_package.get_metadata().default_units[ "length"] if length_domain is not None: # Validate domain and make a reference if isinstance(length_domain, ContinuousSet): add_object_reference(self, "length_domain", length_domain) else: raise ConfigurationError( "{} length_domain argument must be a Pyomo " "ContinuousSet object".format(self.name)) else: # Create new length domain self.length_domain = ContinuousSet( bounds=(0.0, 1.0), initialize=length_domain_set, doc="Normalized length domain") # Validated and create flow direction attribute if flow_direction in FlowDirection: self._flow_direction = flow_direction else: raise ConfigurationError("{} invalid value for flow_direction " "argument. Must be a FlowDirection Enum." .format(self.name)) if flow_direction is FlowDirection.forward: self._flow_direction_term = -1 else: self._flow_direction_term = 1 # Add geomerty variables and constraints if self.config.area_definition == DistributedVars.variant: self.area = Var(self.flowsheet().config.time, self.length_domain, initialize=1.0, doc='Cross-sectional area of Control Volume [{}^2]' .format(l_units)) else: self.area = Var(initialize=1.0, doc='Cross-sectional area of Control Volume [{}^2]' .format(l_units)) self.length = Var(initialize=1.0, doc='Length of Control Volume [{}]'.format(l_units))
[docs] def add_state_blocks(self, information_flow=FlowDirection.forward, has_phase_equilibrium=None): """ This method constructs the 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)) # d0 is config for defined state d1 is config for not defined state d0 = dict(**self.config.property_package_args) d0.update(has_phase_equilibrium=has_phase_equilibrium, parameters=self.config.property_package, defined_state=True) d1 = copy.copy(d0) d1["defined_state"] = False def idx_map(i): # i = (t, x) if information_flow == FlowDirection.forward and \ i[1] == self.length_domain.first(): return 0 elif information_flow == FlowDirection.backward and \ i[1] == self.length_domain.last(): return 0 else: return 1 self.properties = self.config.property_package.state_block_class( self.flowsheet().config.time, self.length_domain, doc="Material properties", initialize={0: d0, 1: d1}, # TODO: What if the domain has differnt bounds? idx_map=idx_map)
[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)) # TODO : Should not have ReactionBlock at inlet tmp_dict = dict(**self.config.reaction_package_args) tmp_dict["state_block"] = self.properties tmp_dict["has_equilibrium"] = has_equilibrium tmp_dict["parameters"] = self.config.reaction_package self.reactions = self.config.reaction_package.reaction_block_class( self.flowsheet().config.time, self.length_domain, doc="Reaction properties in control volume", default=tmp_dict) # TODO: Do we need something similar to above to skip equilibrium at bounds?
[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 1D material balances indexed by time, length, 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, length domain, 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, length domain, 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: for x in self.length_domain: if self.reactions[t, x].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: for x in self.length_domain: if not self.properties[t, x].config.has_phase_equilibrium: raise ConfigurationError( "{} material balance was set to include phase " "equilibrium, however the associated " "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] = '-' # Material holdup and accumulation if has_holdup: self.material_holdup = Var( self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=1.0, doc="Material holdup per unit length [{}/{}]" .format(units['holdup'], units['length'])) if dynamic: self.material_accumulation = DerivativeVar( self.material_holdup, wrt=self.flowsheet().config.time, doc="Material accumulation per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) # Get phase component list(s) phase_component_list = self._get_phase_comp_list() # Create material balance terms as required # Flow terms and derivatives self._flow_terms = Var(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, initialize=1.0, doc="Flow terms for material balance equations") @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material flow linking constraints") def material_flow_linking_constraints(b, t, x, p, j): return b._flow_terms[t, x, p, j] == \ b.properties[t, x].get_material_flow_terms(p, j) self.material_flow_dx = DerivativeVar( self._flow_terms, wrt=self.length_domain, doc="Parital derivative of material flow " "wrt to length {}/{}.{}" .format(units['holdup'], units['length'], units['time'])) # 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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated in " "by kinetic reactions per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], 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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated by equilibrium " "reactions per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], 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.length_domain, self.config.property_package.phase_equilibrium_idx, domain=Reals, initialize=0.0, doc="Amount of generation in unit by phase " "equilibria per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) # Material transfer term if has_mass_transfer: self.mass_transfer_term = Var( self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Component material transfer into unit per unit " "length [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) # Create rules to substitute material balance terms # Accumulation term def accumulation_term(b, t, x, p, j): return b.material_accumulation[t, x, p, j] if dynamic else 0 def kinetic_term(b, t, x, p, j): return (b.rate_reaction_generation[t, x, p, j] if has_rate_reactions else 0) def equilibrium_term(b, t, x, p, j): return (b.equilibrium_reaction_generation[t, x, p, j] if has_equilibrium_reactions else 0) def phase_equilibrium_term(b, t, x, 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, x, r] * sd[r] for r in b.config.property_package.phase_equilibrium_idx) else: return 0 def transfer_term(b, t, x, p, j): return (b.mass_transfer_term[t, x, p, j] if has_mass_transfer else 0) def user_term_mol(b, t, x, p, j): if custom_molar_term is not None: flow_basis = b.properties[t, x].get_material_flow_basis() if flow_basis == MaterialFlowBasis.molar: return custom_molar_term(t, x, p, j) elif flow_basis == MaterialFlowBasis.mass: try: return (custom_molar_term(t, x, p, j) * b.properties[t, x].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, x, p, j): if custom_mass_term is not None: flow_basis = b.properties[t, x].get_material_flow_basis() if flow_basis == MaterialFlowBasis.mass: return custom_mass_term(t, x, p, j) elif flow_basis == MaterialFlowBasis.molar: try: return (custom_mass_term(t, x, p, j) / b.properties[t, x].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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material balances") def material_balances(b, t, x, p, j): if ((b.config.transformation_scheme != "FORWARD" and x == b.length_domain.first()) or (b.config.transformation_scheme == "FORWARD" and x == b.length_domain.last())): return Constraint.Skip else: if j in phase_component_list[p]: return b.length*accumulation_term(b, t, x, p, j) == ( b._flow_direction_term * b.material_flow_dx[t, x, p, j] + b.length*kinetic_term(b, t, x, p, j) * b._rxn_rate_conv(t, x, j, has_rate_reactions) + b.length*equilibrium_term(b, t, x, p, j) + b.length*phase_equilibrium_term(b, t, x, p, j) + b.length*transfer_term(b, t, x, p, j) + # #b.area*diffusion_term(b, t, x, p, j)/b.length + b.length*user_term_mol(b, t, x, p, j) + b.length*user_term_mass(b, t, x, 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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material holdup calculations") def material_holdup_calculation(b, t, x, p, j): if j in phase_component_list[p]: return b.material_holdup[t, x, p, j] == ( b._area_func(t, x)*self.phase_fraction[t, x, p] * b.properties[t, x].get_material_density_terms(p, j)) else: return b.material_holdup[t, x, p, j] == 0 if has_rate_reactions: # Add extents of reaction and stoichiometric constraints self.rate_reaction_extent = Var( self.flowsheet().config.time, self.length_domain, self.config.reaction_package.rate_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of kinetic reactions at point x [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Kinetic reaction stoichiometry constraint") def rate_reaction_stoichiometry_constraint(b, t, x, p, j): if j in phase_component_list[p]: rparam = rblock[t, x].config.parameters return b.rate_reaction_generation[t, x, p, j] == ( sum(rparam.rate_reaction_stoichiometry[r, p, j] * b.rate_reaction_extent[t, x, 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.length_domain, self.config.reaction_package.equilibrium_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of equilibrium reactions at point x " "[{}/{}.{}]".format(units['holdup'], units['length'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Equilibrium reaction stoichiometry") def equilibrium_reaction_stoichiometry_constraint(b, t, x, p, j): if j in phase_component_list[p]: return b.equilibrium_reaction_generation[t, x, p, j] == ( sum(rblock[t, x].config.parameters. equilibrium_reaction_stoichiometry[r, p, j] * b.equilibrium_reaction_extent[t, x, 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 1D material balances indexed by time length 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, length domain 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, length domain 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: for x in self.length_domain: if self.reactions[t, x].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: for x in self.length_domain: if not self.properties[t, x].config.has_phase_equilibrium: raise ConfigurationError( "{} material balance was set to include phase " "equilibrium, however the associated " "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] = '-' # Material holdup and accumulation if has_holdup: self.material_holdup = Var(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package. component_list, domain=Reals, initialize=1.0, doc="Material holdup per unit length " "[{}/{}]" .format(units['holdup'], units['length'])) if dynamic: self.material_accumulation = DerivativeVar( self.material_holdup, wrt=self.flowsheet().config.time, doc="Material accumulation per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) # Get phase component list(s) phase_component_list = self._get_phase_comp_list() # Create material balance terms as required # Flow terms and derivatives self._flow_terms = Var(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, initialize=1.0, doc="Flow terms for material balance equations") @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material flow linking constraints") def material_flow_linking_constraints(b, t, x, p, j): return b._flow_terms[t, x, p, j] == \ b.properties[t, x].get_material_flow_terms(p, j) self.material_flow_dx = DerivativeVar( self._flow_terms, wrt=self.length_domain, doc="Parital derivative of material flow " "wrt to length {}/{}.{}" .format(units['holdup'], units['length'], units['time'])) # 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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated in by kinetic " "reactions per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], 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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Amount of component generated by equilibrium " "reactions per unit length [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) # Material transfer term if has_mass_transfer: self.mass_transfer_term = Var( self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, domain=Reals, initialize=0.0, doc="Component material transfer into unit per unit " "length [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) # Create rules to substitute material balance terms # Accumulation term def accumulation_term(b, t, x, p, j): return b.material_accumulation[t, x, p, j] if dynamic else 0 def kinetic_term(b, t, x, p, j): return (b.rate_reaction_generation[t, x, p, j] if has_rate_reactions else 0) def equilibrium_term(b, t, x, p, j): return (b.equilibrium_reaction_generation[t, x, p, j] if has_equilibrium_reactions else 0) def transfer_term(b, t, x, p, j): return (b.mass_transfer_term[t, x, p, j] if has_mass_transfer else 0) def user_term_mol(b, t, x, j): if custom_molar_term is not None: flow_basis = b.properties[t, x].get_material_flow_basis() if flow_basis == MaterialFlowBasis.molar: return custom_molar_term(t, x, j) elif flow_basis == MaterialFlowBasis.mass: try: return (custom_molar_term(t, x, j) * b.properties[t, x].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, x, j): if custom_mass_term is not None: flow_basis = b.properties[t, x].get_material_flow_basis() if flow_basis == MaterialFlowBasis.mass: return custom_mass_term(t, x, j) elif flow_basis == MaterialFlowBasis.molar: try: return (custom_mass_term(t, x, j) / b.properties[t, x].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.length_domain, self.config.property_package.component_list, doc="Material balances") def material_balances(b, t, x, j): if ((b.config.transformation_scheme != "FORWARD" and x == b.length_domain.first()) or (b.config.transformation_scheme == "FORWARD" and x == b.length_domain.last())): return Constraint.Skip else: cplist = [] for p in self.config.property_package.phase_list: if j in phase_component_list[p]: cplist.append(p) return ( b.length*sum(accumulation_term(b, t, x, p, j) for p in cplist) == b._flow_direction_term*sum(b.material_flow_dx[t, x, p, j] for p in cplist) + b.length*sum(kinetic_term(b, t, x, p, j) for p in cplist) * b._rxn_rate_conv(t, x, j, has_rate_reactions) + b.length*sum(equilibrium_term(b, t, x, p, j) for p in cplist) + b.length*sum(transfer_term(b, t, x, p, j) for p in cplist) + b.length*user_term_mol(b, t, x, j) + b.length*user_term_mass(b, t, x, 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.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Material holdup calculations") def material_holdup_calculation(b, t, x, p, j): if j in phase_component_list[p]: return b.material_holdup[t, x, p, j] == ( b._area_func(t, x) * self.phase_fraction[t, x, p] * b.properties[t, x].get_material_density_terms(p, j)) else: return b.material_holdup[t, x, p, j] == 0 if has_rate_reactions: # Add extents of reaction and stoichiometric constraints self.rate_reaction_extent = Var( self.flowsheet().config.time, self.length_domain, self.config.reaction_package.rate_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of kinetic reactions at point x [{}/{}.{}]" .format(units['holdup'], units['length'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Kinetic reaction stoichiometry constraint") def rate_reaction_stoichiometry_constraint(b, t, x, p, j): if j in phase_component_list[p]: rparam = rblock[t, x].config.parameters return b.rate_reaction_generation[t, x, p, j] == ( sum(rparam.rate_reaction_stoichiometry[r, p, j] * b.rate_reaction_extent[t, x, 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.length_domain, self.config.reaction_package. equilibrium_reaction_idx, domain=Reals, initialize=0.0, doc="Extent of equilibrium reactions at point x " "[{}/{}.{}]".format(units['holdup'], units['length'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, self.config.property_package.component_list, doc="Equilibrium reaction stoichiometry") def equilibrium_reaction_stoichiometry_constraint(b, t, x, p, j): if j in phase_component_list[p]: return b.equilibrium_reaction_generation[t, x, p, j] == ( sum(rblock[t, x].config.parameters. equilibrium_reaction_stoichiometry[r, p, j] * b.equilibrium_reaction_extent[t, x, 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 1D element balances indexed by time and length. 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, length 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 validity of arguments to write the total elemental balance if has_rate_reactions: raise ConfigurationError( "{} add_total_element_balances method as 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 as 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: # Check that state blocks are set to calculate equilibrium raise ConfigurationError( "{} add_total_element_balances method as provided with " "argument has_phase_equilibrium = True. Total element " "balances do not support equilibrium based reactions, " "please correct your configuration arguments" .format(self.name)) # Get units from property package units = {} for u in ['amount', 'length', '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.length_domain, self.config.property_package.element_list, domain=Reals, initialize=1.0, doc="Elemental holdup per unit length [{}/{}]" .format(units['amount'], units['length'])) if dynamic: self.element_accumulation = DerivativeVar( self.element_holdup, wrt=self.flowsheet().config.time, doc="Elemental accumulation per unit length [{}/{}.{}]" .format(units['amount'], units['length'], units['time'])) self.elemental_flow_term = Var(self.flowsheet().config.time, self.length_domain, self.config.property_package. element_list, initialize=1.0, doc="Elemental flow terms [{}/{}]" .format(units['amount'], units['time'])) @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.element_list, doc="Elemental flow constraints") def elemental_flow_constraint(b, t, x, e): return b.elemental_flow_term[t, x, e] == ( sum(sum(b.properties[t, x].get_material_flow_terms(p, j) * b.properties[t, x].config.parameters.element_comp[j][e] for j in b.config.property_package.component_list) for p in b.config.property_package.phase_list)) self.elemental_flow_dx = DerivativeVar(self.elemental_flow_term, wrt=self.length_domain, doc="Partial derivative of " "elemental flow wrt length") # Create material balance terms as needed if has_mass_transfer: self.elemental_mass_transfer_term = Var( self.flowsheet().config.time, self.length_domain, self.config.property_package.element_list, domain=Reals, initialize=0.0, doc="Element material transfer into unit per unit " "length [{}/{}.{}]" .format(units['amount'], units['length'], units['time'])) # Create rules to substitute material balance terms # Accumulation term def accumulation_term(b, t, x, e): return b.element_accumulation[t, x, e] if dynamic else 0 # Mass transfer term def transfer_term(b, t, x, e): return (b.elemental_mass_transfer_term[t, x, e] if has_mass_transfer else 0) # Custom term def user_term(t, x, e): if custom_elemental_term is not None: return custom_elemental_term(t, x, e) else: return 0 # Element balances @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.element_list, doc="Elemental material balances") def element_balances(b, t, x, e): if ((b.config.transformation_scheme != "FORWARD" and x == b.length_domain.first()) or (b.config.transformation_scheme == "FORWARD" and x == b.length_domain.last())): return Constraint.Skip else: return b.length * accumulation_term(b, t, x, e) == ( b._flow_direction_term * b.elemental_flow_dx[t, x, e] + b.length * transfer_term(b, t, x, e) + b.length * user_term(t, x, e)) # + # TODO : Add diffusion terms #b.area*diffusion_term(b, t, x, e)/b.length) # Elemental Holdup if has_holdup: if not hasattr(self, "phase_fraction"): self._add_phase_fractions() @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.element_list, doc="Elemental holdup calculation") def elemental_holdup_calculation(b, t, x, e): return b.element_holdup[t, x, e] == ( b._area_func(t, x) * sum(b.phase_fraction[t, x, p] * b.properties[t, x].get_material_density_terms(p, j) * b.properties[t, x].config.parameters.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 1D 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, length 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_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', 'length', 'time']: try: units[u] = \ self.config.property_package.get_metadata().default_units[u] except KeyError: units[u] = '-' # Create variables self._enthalpy_flow = Var(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, initialize=1.0, doc="Enthalpy flow terms") @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, doc="Enthapy flow linking constraints") def enthalpy_flow_linking_constraint(b, t, x, p): return b._enthalpy_flow[t, x, p] == \ b.properties[t, x].get_enthalpy_flow_terms(p) self.enthalpy_flow_dx = DerivativeVar(self._enthalpy_flow, wrt=self.length_domain, doc="Partial derivative of " "enthalpy flow wrt length") if has_holdup: self.enthalpy_holdup = Var( self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, domain=Reals, initialize=1.0, doc="Enthalpy holdup per unit length [{}/{}]" .format(units['energy'], units['length'])) if dynamic is True: self.enthalpy_accumulation = DerivativeVar( self.enthalpy_holdup, wrt=self.flowsheet().config.time, doc="Enthalpy accumulation per unit length [{}/{}.{}]" .format(units['energy'], units['length'], 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, self.length_domain, domain=Reals, initialize=0.0, doc="Heat transfered per unit length [{}/{}.{}]" .format(units['energy'], units['length'], units['time'])) # Work transfer if has_work_transfer: self.work = Var(self.flowsheet().config.time, self.length_domain, domain=Reals, initialize=0.0, doc="Work transfered per unit length [{}/{}.{}]" .format(units['energy'], units['length'], units['time'])) # Heat of Reaction if has_heat_of_reaction: @self.Expression(self.flowsheet().config.time, self.length_domain, doc="Heat of reaction term at point x [{}/{}.{}]" .format(units['energy'], units['length'], units['time'])) def heat_of_reaction(b, t, x): if hasattr(self, "rate_reaction_extent"): rate_heat = -sum(b.rate_reaction_extent[t, x, r] * b.reactions[t, x].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, x, e] * b.reactions[t, x].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, x, p): return b.enthalpy_accumulation[t, x, p] if dynamic else 0 def heat_term(b, t, x): return b.heat[t, x] if has_heat_transfer else 0 def work_term(b, t, x): return b.work[t, x] if has_work_transfer else 0 def rxn_heat_term(b, t, x): return b.heat_of_reaction[t, x] if has_heat_of_reaction else 0 # Custom term def user_term(t, x): if custom_term is not None: return custom_term(t, x) else: return 0 # Energy balance equation @self.Constraint(self.flowsheet().config.time, self.length_domain, doc="Energy balances") def enthalpy_balances(b, t, x): if ((b.config.transformation_scheme != "FORWARD" and x == b.length_domain.first()) or (b.config.transformation_scheme == "FORWARD" and x == b.length_domain.last())): return Constraint.Skip else: return (b.length*sum( accumulation_term(b, t, x, p) for p in b.config.property_package.phase_list) * b.scaling_factor_energy) == ( b._flow_direction_term * sum(b.enthalpy_flow_dx[t, x, p] for p in b.config. property_package.phase_list) * b.scaling_factor_energy + b.length*heat_term(b, t, x)*b.scaling_factor_energy + b.length*work_term(b, t, x)*b.scaling_factor_energy + b.length*rxn_heat_term(b, t, x)*b.scaling_factor_energy + b.length*user_term(t, x)*b.scaling_factor_energy) # TODO : Add conduction/dispersion term # Energy Holdup if has_holdup: if not hasattr(self, "phase_fraction"): self._add_phase_fractions() @self.Constraint(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, doc="Enthalpy holdup constraint") def enthalpy_holdup_calculation(b, t, x, p): return b.enthalpy_holdup[t, x, p] == ( b._area_func(t, x) * self.phase_fraction[t, x, p] * b.properties[t, x].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 1D 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 and length domain Returns: Constraint object representing pressure balances """ # Get units from property package units = {} for u in ['length', 'pressure']: try: units[u] = \ self.config.property_package.get_metadata().default_units[u] except KeyError: units[u] = '-' # Create dP/dx terms # TODO : Replace with Reference if possible self.pressure = Var(self.flowsheet().config.time, self.length_domain, initialize=1e5, doc="Pressure {}".format(units["pressure"])) @self.Constraint(self.flowsheet().config.time, self.length_domain, doc="Equating local pressure to StateBlocks") def pressure_linking_constraint(b, t, x): return b.pressure[t, x] == b.properties[t, x].pressure self.pressure_dx = DerivativeVar( self.pressure, wrt=self.length_domain, doc="Partial derivative of pressure wrt " "normalized length domain") # Add Momentum Balance Variables as necessary if has_pressure_change: self.deltaP = Var(self.flowsheet().config.time, self.length_domain, domain=Reals, initialize=0.0, doc="Pressure difference per unit length " "of domain [{}/{}]" .format(units["pressure"], units["length"])) # Create rules to substitute energy balance terms # Pressure change term def deltaP_term(b, t, x): return b.deltaP[t, x] if has_pressure_change else 0 # Custom term def user_term(t, x): if custom_term is not None: return custom_term(t, x) 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, self.length_domain, doc='Momentum balance') def pressure_balance(b, t, x): if ((b.config.transformation_scheme != "FORWARD" and x == b.length_domain.first()) or (b.config.transformation_scheme == "FORWARD" and x == b.length_domain.last())): return Constraint.Skip else: return 0 == (b._flow_direction_term*b.pressure_dx[t, x] * b.scaling_factor_pressure + b.length*deltaP_term(b, t, x) * b.scaling_factor_pressure + b.length*user_term(t, x) * 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 apply_transformation(self): """ Method to apply DAE transformation to the Control Volume length domain. Transformation applied will be based on the Control Volume configuration arguments. """ if self.length_domain.parent_block() != self: raise ConfigurationError( "{} tried to apply a DAE transformation to an external " "domain. To avoid complications, the apply_transformation " "method only supports transformation of local domains." .format(self.name)) if self.config.finite_elements is None: raise ConfigurationError( "{} was not provided a value for the finite_elements" " configuration argument. Please provide a valid value." .format(self.name)) if (self.config.collocation_points is None and self.config.transformation_method == "dae.collocation"): raise ConfigurationError( "{} was not provided a value for the collocation_points" " configuration argument. Please provide a valid value." .format(self.name)) if self.config.transformation_method == "dae.finite_difference": self.discretizer = TransformationFactory( self.config.transformation_method) self.discretizer.apply_to(self, nfe=self.config.finite_elements, wrt=self.length_domain, scheme=self.config.transformation_scheme) elif self.config.transformation_method == "dae.collocation": self.discretizer = TransformationFactory( self.config.transformation_method) self.discretizer.apply_to( self, wrt=self.length_domain, nfe=self.config.finite_elements, ncp=self.config.collocation_points, scheme=self.config.transformation_scheme) else: raise ConfigurationError("{} unrecognised transfromation_method, " "must match one of the Transformations " "supported by Pyomo's " "TransformationFactory." .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: for x in blk.length_domain: try: blk.properties[t, x].model_check() except AttributeError: _log.warning( '{} ControlVolume StateBlock has no ' 'model checks. To correct this, add a model_check' ' method to the associated StateBlock class.' .format(blk.name)) try: blk.reactions[t, x].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 1D 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 else the release state is triggered. ''' # Get inlet state if not provided if state_args is None: state_args = {} state_dict = ( blk.properties[ blk.flowsheet().config.time.first(), 0] .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(): if state_dict[k][m].value is not None: state_args[k][m] = state_dict[k][m].value else: raise Exception("State variables have not been " "fixed nor have been given " "initial values.") else: if state_dict[k].value is not None: state_args[k] = state_dict[k].value else: raise Exception("State variables have not been " "fixed nor have been given " "initial values.") # Create a dict to hold the flags; default to True (i,e. already fixed) flags = {} for k in blk.properties.keys(): for j in state_args.keys(): # Check if var is an indexed var if isinstance(state_args[j], dict): for i in state_args[j].keys(): flags[k, j, i] = True else: flags[k, j] = True # Assign values to state vars and flag accordingly if isinstance(state_args[j], dict): for i in state_args[j].keys(): if blk.properties[k].component(j)[i].fixed is True: pass else: blk.properties[k].component(j)[i].\ fix(state_args[j][i]) flags[k, j, i] = False else: if blk.properties[k].component(j).fixed is True: pass else: blk.properties[k].component(j).fix(state_args[j]) flags[k, j] = False # state_vars_fixed is a flag to denote if the variables have been # fixed here. If CV1D initialize is triggered, this is always True. # Initialize state blocks blk.properties.initialize(outlvl=outlvl - 1, optarg=optarg, solver=solver, state_vars_fixed=True) try: blk.reactions.initialize(outlvl=outlvl - 1, optarg=optarg, solver=solver) except AttributeError: pass if outlvl > 0: _log.info('{} Initialisation Complete'.format(blk.name)) # Unfix the state vars fixed for discretized blocks other than inlet for k in blk.properties.keys(): # k is a tuple (t, x) if k[1] == blk.length_domain.first() and \ blk._flow_direction == FlowDirection.forward: pass elif k[1] == blk.length_domain.last() and \ blk._flow_direction == FlowDirection.backward: pass else: for j in state_args.keys(): if isinstance(state_args[j], dict): for i in state_args[j].keys(): if flags[k, j, i] is False: blk.properties[k].component(j)[i].unfix() else: if flags[k, j] is False: blk.properties[k].component(j).unfix() if hold_state is True: return flags else: blk.release_state(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 ''' # Extracting the keys i.e. the state variables state_args = {} state_dict = \ blk.properties[ blk.flowsheet().config.time.first(), 0].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] = None else: state_args[k] = None # Unfix the state vars if fixed for the inlet during initialization for k in blk.properties.keys(): # for forward flow direction (inlet is at x = 0) if k[1] == blk.length_domain.first() and \ blk._flow_direction == FlowDirection.forward: for j in state_args.keys(): if isinstance(state_args[j], dict): for i in state_args[j].keys(): if flags[k, j, i] is False: blk.properties[k].component(j)[i].unfix() else: if flags[k, j] is False: blk.properties[k].component(j).unfix() # for backward flow direction (inlet is at x = 1) if k[1] == blk.length_domain.last() and \ blk._flow_direction == FlowDirection.backward: for j in state_args.keys(): if isinstance(state_args[j], dict): for i in state_args[j].keys(): if flags[k, j, i] is False: blk.properties[k].component(j)[i].unfix() else: if flags[k, j] is False: blk.properties[k].component(j).unfix()
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.length_domain, 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, self.length_domain, doc='Sum of phase fractions == 1') def sum_of_phase_fractions(b, t, x): return 1 == sum( b.phase_fraction[t, x, p] for p in self.config.property_package.phase_list) else: @self.Expression(self.flowsheet().config.time, self.length_domain, self.config.property_package.phase_list, doc='Volume fraction of holdup by phase') def phase_fraction(self, t, x, p): return 1 def _area_func(b, t, x): if b.config.area_definition == DistributedVars.uniform: return b.area return b.area[t, x]
[docs] def report(self, time_point=0, dof=False, ostream=None, prefix=""): """ No report method defined for ControlVolume1D class. This is due to the difficulty of presenting spatially discretized data in a readable form without plotting. """ raise NotImplementedError(""" Due ot the difficultly in presenting spatially distributed data in a clean format, ControlVolume1D does not currently support the report method.""")