Multi-Stream Contactor#
The Multi-Stream Contactor is a general purpose model for unit operations involving mass and energy transfer between multiple immiscible streams, such as membrane filtration systems and solvent extraction processes. The Multi-Stream Contactor provides a general framework for writing the necessary material, energy and momentum balances for each stream and includes terms for inter-stream transfer phenomena. The model also supports modeling these systems as a series of finite elements (either representing a series of well-mixed stages or a one-dimensional variation using a 1st order finite difference approximation). Finally, the model also supports the presence of side feeds/draws for each stream.
When adding a multi-stream contactor to a flowsheet, users can define the options they wish to use for the unit and each stream as shown below. A list of all available configuration options is shown later in the class documentation.
import pyomo.environ as pyo # Pyomo environment
from idaes.core import FlowsheetBlock, FlowDirection
from idaes.models.unit_models import MSContactor
from idaes.models.properties import iapws95
# Create an empty flowsheet and steam property parameter block.
model = pyo.ConcreteModel()
model.fs = FlowsheetBlock(dynamic=False)
model.fs.properties = iapws95.Iapws95ParameterBlock()
# Add a multi-stream contactor model to the flowsheet.
model.fs.contactor = MSContactor(
number_of_finite_elements=2,
streams={
"stream1": {
"property_package": model.fs.properties
},
"stream2": {
"property_package": model.fs.properties,
"flow_direction": FlowDirection.backward,
},
},
)
Degrees of Freedom#
As a general purpose model, the degrees of freedom of the multi-stream contactor models depend on the options chosen by the user. The potential degrees of freedom are:
states for feed blocks for each stream,
material transfer terms (time points \(\times\) finite elements \(\times\) interacting streams \(\times\) common components),
energy transfer terms if included (time points \(\times\) finite elements \(\times\) interacting streams)
pressure change terms if included (time points \(\times\) finite elements \(\times\) streams with pressure change)
reaction extent terms for rate based and heterogeneous reactions if included (time points \(\times\) finite elements \(\times\) number of reactions)
Model Structure#
Due to the custom nature of multi-stream contactors, this model does not make use of control volumes. Instead, a set of StateBlocks (named using the name given in the streams configuration dictionary) are created for each stream indexed by time and the set of finite elements, with an additional StateBlock for the feed state (named using the stream name appended with _inlet_state) indexed only by time (unless has_feed is set to False for that stream). For streams with side streams (feed or draw), an additional set of indexed StateBlocks (named using the stream name appended with _side_stream_state) is created for the side states which are indexed by time and the set of side states for that stream.
If reactions are required for a given stream, a set of indexed ReactionBlocks (named using the stream name appended with _reactions) are created indexed by time and the set of finite elements. The MSContactor model also supports the concept of heterogeneous reactions which involve species across multiple streams; in these cases users can declare a single “heterogeneous reaction block” for the system in which case a Heterogeneous ReactionBlock will be created for each finite element (see later for more details on defining heterogeneous reaction blocks).
Note: due to the custom nature of multi-stream contactors, the MSContactor model does not define a constraint for the extent of reaction as the basis for this is not well defined (e.g. volume can be defined either by the volume of each stream/phase in a finite element or the total volume in each element. Users are required to add the necessary constraints appropriate to their system.
All other variables and constraints are written at the unit model level.
Variables#
The multi-stream contactor creates the following variables. Here t indicates the time domain and x indicates finite element.
Variable |
Name |
Description |
Notes |
|---|---|---|---|
\(M_{t,x,s1,s2,j}\) |
material_transfer_term |
Material transfer term for component |
|
\(E_{t,x,s1,s2}\) |
energy_transfer_term |
Energy transfer term between stream |
Only if energy balances included |
\(Q_{t,x,s}\) |
stream + “_heat” |
External heat transfer into stream |
Only if |
\(\Delta P_{t,x,s}\) |
stream + “_deltaP” |
Pressure change in stream |
Only if |
\(G_{rate,t,x,s,p,j}\) |
stream + “_rate_reaction_generation” |
Generation of component |
Only if rate reactions present for stream |
\(G_{equil,t,x,s,p,j}\) |
stream + “_equilibrium_reaction_generation” |
Generation of component |
Only if equilibrium reactions present for stream |
\(G_{inher,t,x,s,p,j}\) |
stream + “_inherent_reaction_generation” |
Generation of component |
Only if inherent reactions present for stream |
\(G_{hetero,t,x,s,p,j}\) |
stream + “_heterogeneous_reaction_generation” |
Generation of component |
Only if heterogeneous reactions present |
\(X_{rate,t,x,s,r}\) |
stream + “_rate_reaction_extent” |
Extent of rate reaction |
Only if rate reactions present for stream |
\(X_{equil,t,x,s,r}\) |
stream + “_equilibrium_reaction_extent” |
Extent of equilibrium reaction |
Only if equilibrium reactions present for stream |
\(X_{inher,t,x,s,r}\) |
stream + “_inherent_reaction_extent” |
Extent of inherent reaction |
Only if inherent reactions present for stream |
\(X_{hetero,t,x,r}\) |
heterogeneous_reaction_extent |
Extent of heterogeneous reaction |
Only if heterogeneous reactions present |
\(V_x\) |
volume |
Total volume of element |
Only if |
\(f_{t,x,s}\) |
volume_frac_stream |
Volume fraction of stream |
Only if |
\(\phi_{t,x,s,p}\) |
stream + “_phase_fraction” |
Volume fraction of phase |
Only if |
\(N_{t,x,s,p,j}\) |
stream + “_material_holdup” |
Holdup of component |
Only if |
\(dN/dt_{t,x,s,p,j}\) |
stream + “_material_accumulation” |
Accumulation of component |
Only if |
\(U_{t,x,s,p}\) |
stream + “_energy_holdup” |
Holdup of energy in phase |
Only if |
\(dU/dt_{t,x,s,p}\) |
stream + “_energy_accumulation” |
Accumulation of energy in phase |
Only if |
Constraints#
In all cases, the multi-stage contactor model writes a set of material balances for each stream in the model. For component j in stream s the following constraint, named stream + "_material_balance", is written for all finite elements x:
where F is the material flow term, x- represents the previous finite element (x-1 in the case of co-current flow and x+1 in the case of counter-current flow), F_side is the material flow term for a side stream (if present) and o represents all other streams in the model (for cases where s is the second index (i.e., M_{t,x,o,s,j}) the term is multiplied by -1). The reaction generation terms are only included if the appropriate reaction type is supported by the reaction or property package for the stream.
For systems including rate reactions, the following constraint, names stream + "_rate_reaction_constraint", is written to relate the generation of component j in phase p to the extent of each rate reaction as shown below where \(\alpha_{r,p,j}\) is the stoichiometric coefficient for component j in phase p for reaction r.
Equivalent constraints are written for equilibrium, inherent and heterogeneous reactions as necessary.
For streams including energy balances (has_energy_balance = True) the following constraint (named stream + "_energy_balance") is written at each finite element:
where H represent enthalpy flow terms and \(\Delta H_{rxn}\) represents heat of reaction. The heat of reaction terms are only included if a reaction package is provided for the stream AND the configuration option has_heat_of_reaction = True is set for the stream. Note heterogeneous reactions do not support heat of reaction terms as it is uncertain which stream/phase the heat should be added too.
For streams including pressure balances (has_pressure_balance = True) the following constraint (named stream + "_pressure_balance") is written at each finite element:
where P represents pressure. For streams with side streams, the following pressure equality constraint (named stream + "_side_stream_pressure_balance") is also written:
If has_holdup is true, the following additional constraints are included to calculate holdup terms. First, sum_volume_frac constrains the sum of all volume fractions to be 1.
Additionally, constraints are written for the sum of phase fractions in each stream (named stream + "_sum_phase_fractions"):
The material holdup is defined by the following constraint (named stream + "_material_holdup_constraint"):
where \(C_{t,x,s,p,j}\) is the concentration of component j in phase p for stream s at x and t.
The energy holdup is defined by the following constraint (named stream + "_energy_holdup_constraint"):
where \(u_{t,x,s,p}\) is the internal energy density of phase p for stream s at x and t.
Initialization#
- class idaes.models.unit_models.mscontactor.MSContactorInitializer(**kwargs)[source]#
This is a general purpose sequential-modular Initializer object for multi-stream contactor unit models.
This routine starts by deactivating any constraints that are not part of the base model and fixing all inter-stream transfer variables. The model is then solved using the Pyomo ssc_solver function to initialize each stream separately.
The inter-stream transfer variables are then unfixed and the additional constraints reactivated, and the full model solved using the user-specified solver.
- constraint_tolerance
Tolerance for checking constraint convergence
- output_level
Set output level for logging messages
- solver
Solver to use for initialization
- solver_options
Dict of options to pass to solver
- default_submodel_initializer
Default Initializer object to use for sub-models. Only used if no Initializer defined in submodel_initializers.
- ssc_solver_options
Dict of arguments for solver calls by ssc_solver
- calculate_variable_options
Dict of options to pass to calc_var_kwds argument in scc_solver method.
MSContactor Class#
- class idaes.models.unit_models.mscontactor.MSContactor(*args, **kwds)#
- Parameters:
rule (function) – A rule function or None. Default rule calls build().
concrete (bool) – If True, make this a toplevel model. Default - False.
ctype (class) –
Pyomo ctype of the block. Default - pyomo.environ.Block
Config args
- dynamic
Indicates whether this model will be dynamic or not, default = useDefault. Valid values: { useDefault - get flag from parent (default = False), True - set as a dynamic model, False - set as a steady-state model.}
- has_holdup
Indicates whether holdup terms should be constructed or not. Must be True if dynamic = True, default - False. Valid values: { useDefault - get flag from parent (default = False), True - construct holdup terms, False - do not construct holdup terms}
- streams
ConfigDict with keys indicating names for each stream in system and values indicating property package and associated arguments.
- number_of_finite_elements
Number of finite elements to use
- interacting_streams
List of interacting stream pairs as 2-tuples (‘stream1’, ‘stream2’).
- heterogeneous_reactions
Heterogeneous reaction package to use in contactor. Heterogeneous reaction packages are expected to have a certain structure and methods; please refer to the documentation for more details.
- heterogeneous_reactions_args
ConfigBlock with arguments to be passed to heterogeneous reaction block(s)
initialize (dict) – ProcessBlockData config for individual elements. Keys are BlockData indexes and values are dictionaries with config arguments as keys.
idx_map (function) – Function to take the index of a BlockData element and return the index in the initialize dict from which to read arguments. This can be provided to override the default behavior of matching the BlockData index exactly to the index in initialize.
- Returns:
(MSContactor) New instance
Stream Configuration Options#
Argument |
Type |
Default |
Description |
|---|---|---|---|
property_package |
PropertyParameter Block |
None |
Property package associated with stream |
property_package_args |
dict |
None |
Configuration arguments for State Blocks |
reaction_package |
Reaction Parameter Block |
None |
Reaction package associated with stream |
reaction_package_args |
dict |
None |
Configuration arguments for Reaction Blocks |
flow_direction |
FlowDirection Enum |
forward |
Direction of flow for stream |
has_feed |
bool |
True |
Whether stream has a feed Port and inlet state, or if all flow is provided via mass transfer. |
has_rate_reactions |
bool |
False |
Whether rate-based reactions occur in stream. |
has_equilibrium_reactions |
bool |
False |
Whether equilibrium-based reactions occur in stream. |
has_energy_balance |
bool |
True |
Whether to include energy balance for stream. |
has_heat_transfer |
bool |
False |
Whether to include external heat transfer terms in energy balance for stream. |
has_heat_of_reaction |
bool |
False |
Whether heat of reaction terms should be included in energy balance for stream. |
has_pressure_balance |
bool |
True |
Whether to include pressure balance for stream. |
has_pressure_change |
bool |
False |
Whether to include \(\Delta P\) terms in pressure balance for stream. |
side_streams |
list |
None |
Finite elements at which a side stream should be included. |
heterogeneous_reactions |
heterogeneous reaction block |
None |
Heterogeneous reaction package to use for system |
heterogeneous_reactions_args |
dict |
None |
Configuration arguments for heterogeneous reaction blocks |
Heterogeneous Reaction Blocks#
Heterogeneous reaction blocks are a new feature in IDAES, and are currently still in beta development. Due to this, there is no base class for heterogeneous reaction blocks yet as the API is not yet finalized.
Currently, the requirements for are similar to those for ReactionBlocks and are demonstrated in the example outline below:
from pyomo.environ import Constraint, Set, units, Var
from pyomo.common.config import ConfigValue
from idaes.core import (
declare_process_block_class,
ProcessBlockData,
ProcessBlock,
)
from idaes.core.base import property_meta
from idaes.core.util.misc import add_object_reference
# -----------------------------------------------------------------------------
# Heterogeneous Reaction Parameter Block
@declare_process_block_class("MyHeterogeneousReactionParameters")
class MyHeterogeneousReactionParametersData(ProcessBlockData, property_meta.HasPropertyClassMetadata):
def build(self):
super().build()
self._reaction_block_class = MyHeterogeneousReactionsBlock
self.reaction_idx = Set(
initialize=[
"reaction1",
"reaction2",
...
]
)
self.reaction_stoichiometry = {
("reaction1", "phase1", "component1"): stoichiometric_coefficient,
("reaction1", "phase1", "component2"): stoichiometric_coefficient,
...
}
# Add any global parameters here, such as activation energies and Arrhenius constants
# Define base units for reactions
@classmethod
def define_metadata(cls, obj):
obj.add_default_units(
{
"time": units.hour,
"length": units.m,
"mass": units.kg,
"amount": units.mol,
"temperature": units.K,
}
)
# The next few lines are boilerplate - you should be able to just copy these
@property
def reaction_block_class(self):
return self._reaction_block_class
def build_reaction_block(self, *args, **kwargs):
"""
Methods to construct a ReactionBlock associated with this
ReactionParameterBlock. This will automatically set the parameters
construction argument for the ReactionBlock.
Returns:
ReactionBlock
"""
default = kwargs.pop("default", {})
initialize = kwargs.pop("initialize", {})
if initialize == {}:
default["parameters"] = self
else:
for i in initialize.keys():
initialize[i]["parameters"] = self
return self.reaction_block_class( # pylint: disable=not-callable
*args, **kwargs, **default, initialize=initialize
)
# Define the heterogenous ReactionBlock
@declare_process_block_class(
"MyHeterogeneousReactionsBlock", block_class=ProcessBlock
)
class MyHeterogeneousReactionsData(ProcessBlockData):
# Create Class ConfigBlock - this needs to be here
CONFIG = ProcessBlockData.CONFIG()
CONFIG.declare(
"parameters",
ConfigValue(
description="""A reference to an instance of the Heterogeneous Reaction Parameter
Block associated with this property package.""",
),
)
# Add any additional configuration arguments you want
def build(self):
super().build()
# This creates an easy link back to the parameters
add_object_reference(self, "_params", self.config.parameters)
# Need to define a reaction rate variable - make sure units are correct
self.reaction_rate = Var(
self.params.reaction_idx,
initialize=0,
units=#units
)
# Define rule for calculating reaction rate
def rule_reaction_rate_eq(b, r):
return b.reaction_rate[r] == #rate expression
self.reaction_rate_eq = Constraint(self.params.reaction_idx, rule=rule_reaction_rate_eq)
# This is boilerplate
@property
def params(self):
return self._params