Equilibrium Reactor#
The IDAES Equilibrium reactor model represents a unit operation where a material stream undergoes some chemical reaction(s) to reach an equilibrium state. This model is for systems with reaction with equilibrium coefficients - for Gibbs energy minimization see Gibbs reactor documentation.
Degrees of Freedom#
Equilibrium reactors generally have 1 degree of freedom.
Typical fixed variables are:
reactor heat duty (has_heat_transfer = True only).
Model Structure#
The core Equilibrium reactor unit model consists of a single ControlVolume0D (named control_volume) with one Inlet Port (named inlet) and one Outlet Port (named outlet).
Additional Constraints#
Equilibrium reactors units write the following additional Constraints beyond those written by the Control Volume if rate controlled reactions are present.
where \(r_{t,r}\) is the rate of reaction for reaction \(r\) at time \(t\). This enforces equilibrium in any reversible rate controlled reactions which are present. Any non-reversible reaction that may be present will proceed to completion.
Variables#
Equilibrium reactor units add the following additional Variables beyond those created by the Control Volume.
Variable |
Name |
Notes |
|---|---|---|
\(V_t\) |
volume |
If |
\(Q_t\) |
heat |
Only if |
EquilibriumReactor Class#
- class idaes.models.unit_models.equilibrium_reactor.EquilibriumReactor(*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 = False. Equilibrium Reactors do not support dynamic behavior.
- has_holdup
Indicates whether holdup terms should be constructed or not. default - False. Equilibrium reactors do not have defined volume, thus this must be False.
- material_balance_type
Indicates what type of mass balance should be constructed, default - MaterialBalanceType.useDefault. Valid values: { MaterialBalanceType.useDefault - refer to property package for default balance type **MaterialBalanceType.none - exclude material balances, MaterialBalanceType.componentPhase - use phase component balances, MaterialBalanceType.componentTotal - use total component balances, MaterialBalanceType.elementTotal - use total element balances, MaterialBalanceType.total - use total material balance.}
- energy_balance_type
Indicates what type of energy balance should be constructed, default - EnergyBalanceType.useDefault. Valid values: { EnergyBalanceType.useDefault - refer to property package for default balance type **EnergyBalanceType.none - exclude energy balances, EnergyBalanceType.enthalpyTotal - single enthalpy balance for material, EnergyBalanceType.enthalpyPhase - enthalpy balances for each phase, EnergyBalanceType.energyTotal - single energy balance for material, EnergyBalanceType.energyPhase - energy balances for each phase.}
- momentum_balance_type
Indicates what type of momentum balance should be constructed, default - MomentumBalanceType.pressureTotal. Valid values: { MomentumBalanceType.none - exclude momentum balances, MomentumBalanceType.pressureTotal - single pressure balance for material, MomentumBalanceType.pressurePhase - pressure balances for each phase, MomentumBalanceType.momentumTotal - single momentum balance for material, MomentumBalanceType.momentumPhase - momentum balances for each phase.}
- has_rate_reactions
Indicates whether terms for rate controlled reactions should be constructed, along with constraints equating these to zero, default - True. Valid values: { True - include rate reaction terms, False - exclude rate reaction terms.}
- has_equilibrium_reactions
Indicates whether terms for equilibrium controlled reactions should be constructed, default - True. Valid values: { True - include equilibrium reaction terms, False - exclude equilibrium reaction terms.}
- has_phase_equilibrium
Indicates whether terms for phase equilibrium should be constructed, default - True. Valid values: { True - include phase equilibrium term, False - exclude phase equlibirum terms.}
- has_heat_transfer
Indicates whether terms for heat transfer should be constructed, default - False. Valid values: { True - include heat transfer terms, False - exclude heat transfer terms.}
- has_heat_of_reaction
Indicates whether terms for heat of reaction terms should be constructed, default - False. Valid values: { True - include heat of reaction terms, False - exclude heat of reaction terms.}
- has_pressure_change
Indicates whether terms for pressure change should be constructed, default - False. Valid values: { True - include pressure change terms, False - exclude pressure change terms.}
- property_package
Property parameter object used to define property calculations, default - useDefault. Valid values: { useDefault - use default package from parent model or flowsheet, PhysicalParameterObject - a PhysicalParameterBlock object.}
- property_package_args
A ConfigBlock with arguments to be passed to a property block(s) and used when constructing these, default - None. Valid values: { see property package for documentation.}
- reaction_package
Reaction parameter object used to define reaction calculations, default - None. Valid values: { None - no reaction package, ReactionParameterBlock - a ReactionParameterBlock object.}
- reaction_package_args
A ConfigBlock with arguments to be passed to a reaction block(s) and used when constructing these, default - None. Valid values: { see reaction package for documentation.}
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:
(EquilibriumReactor) New instance
EquilibriumReactorData Class#
EquilibriumReactorScaler Class#
- class idaes.models.unit_models.equilibrium_reactor.EquilibriumReactorScaler(**kwargs)[source]#
Default modular scaler for Equilibrium reactors.
This Scaler relies on modular the associated property and reaction packages, either through user provided options (submodel_scalers argument) or by default Scalers assigned to the packages.
Reaction generation terms are scaled based on component flow rates, whilst extents of reaction are unscaled. Heat duty is scaled to kW and pressure drop to 0.1 bar. All constraints are scaled using the inverse maximum scheme.
- zero_tolerance
Value at which a variable will be considered equal to zero for scaling.
- max_variable_scaling_factor
Maximum value for variable scaling factors.
- min_variable_scaling_factor
Minimum value for variable scaling factors.
- max_constraint_scaling_factor
Maximum value for constraint scaling factors.
- min_constraint_scaling_factor
Minimum value for constraint scaling factors.
- overwrite
Whether to overwrite existing scaling factors.
- constraint_scaling_routine(model, overwrite=False, submodel_scalers=None)[source]#
Routine to apply scaling factors to constraints in model.
Submodel Scalers are called for the property and reaction blocks. All other constraints are scaled using the inverse maximum shceme.
- variable_scaling_routine(model, overwrite=False, submodel_scalers=None)[source]#
Routine to apply scaling factors to variables in model.
Submodel Scalers are called for the property and reaction blocks. Reaction generation terms are scaled based on component flow rates, whilst extents of reaction are unscaled. Heat duty is scaled to kW and pressure drop to 0.1 bar.