Class Reactor is a general-purpose class for stirred reactors. More...

#include <Reactor.h>

Inheritance diagram for Reactor:

Detailed Description

Class Reactor is a general-purpose class for stirred reactors.

The reactor may have an arbitrary number of inlets and outlets, each of which may be connected to a "flow device" such as a mass flow controller, a pressure regulator, etc. Additional reactors may be connected to the other end of the flow device, allowing construction of arbitrary reactor networks.

The reactor class integrates the same governing equations no matter what type of reactor is simulated. The differences among reactor types are completely specified by the attached flow devices and the time-dependent user-specified boundary conditions.

If an instance of class Reactor is used directly, it will simulate an adiabatic, constant volume reactor with gas-phase chemistry but no surface chemistry. Other reactor types may be simulated by deriving a class from Reactor. This method allows specifying the following in terms of the instantaneous reactor state:

rate of change of the total volume (m^3/s)
surface heat loss rate (W)
species surface production rates (kmol/s)

See the Science Reference for the governing equations of class Reactor.

Definition at line 46 of file Reactor.h.

Public Member Functions
	Reactor (shared_ptr< Solution > sol, const string &name="(none)")

	Reactor (shared_ptr< Solution > sol, bool clone, const string &name="(none)")

string	type () const override
	String indicating the reactor model implemented.

virtual bool	isOde () const
	Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.

void	setInitialVolume (double vol) override
	Set the initial reactor volume.

void	setChemistryEnabled (bool cflag=true) override
	Enable or disable changes in reactor composition due to chemical reactions.

bool	chemistryEnabled () const override
	Returns `true` if changes in the reactor composition due to chemical reactions are enabled.

void	setEnergyEnabled (bool eflag=true) override
	Set the energy equation on or off.

bool	energyEnabled () const override
	Returns `true` if solution of the energy equation is enabled.

void	getState (double *y) override
	Get the current state of the reactor.

void	initialize (double t0=0.0) override
	Initialize the reactor.

void	eval (double t, double LHS, double RHS) override
	Evaluate the reactor governing equations.

vector< size_t >	steadyConstraints () const override
	Get the indices of equations that are algebraic constraints when solving the steady-state problem.

void	updateState (double *y) override
	Set the state of the reactor to correspond to the state vector y.

void	addSensitivityReaction (size_t rxn) override
	Add a sensitivity parameter associated with the reaction number rxn

void	addSensitivitySpeciesEnthalpy (size_t k) override
	Add a sensitivity parameter associated with the enthalpy formation of species k.

size_t	componentIndex (const string &nm) const override
	Return the index in the solution vector for this reactor of the component named nm.

string	componentName (size_t k) override
	Return the name of the solution component with index i.

double	upperBound (size_t k) const override
	Get the upper bound on the k-th component of the local state vector.

double	lowerBound (size_t k) const override
	Get the lower bound on the k-th component of the local state vector.

void	resetBadValues (double *y) override
	Reset physically or mathematically problematic values, such as negative species concentrations.

void	setAdvanceLimits (const double *limits)
	Set absolute step size limits during advance.

bool	hasAdvanceLimits () const
	Check whether Reactor object uses advance limits.

bool	getAdvanceLimits (double *limits) const
	Retrieve absolute step size limits during advance.

void	setAdvanceLimit (const string &nm, const double limit)
	Set individual step size limit for component name nm

Eigen::SparseMatrix< double >	finiteDifferenceJacobian ()
	Calculate the reactor-specific Jacobian using a finite difference method.

void	setDerivativeSettings (AnyMap &settings) override
	Use this to set the kinetics objects derivative settings.

void	applySensitivity (double *params) override
	Set reaction rate multipliers based on the sensitivity variables in params.

void	resetSensitivity (double *params) override
	Reset the reaction rate multipliers.

Public Member Functions inherited from ReactorBase
	ReactorBase (shared_ptr< Solution > sol, const string &name="(none)")
	Instantiate a ReactorBase object with Solution contents.

	ReactorBase (shared_ptr< Solution > sol, bool clone, const string &name="(none)")
	Instantiate a ReactorBase object with Solution contents.

	ReactorBase (const ReactorBase &)=delete

ReactorBase &	operator= (const ReactorBase &)=delete

virtual string	type () const
	String indicating the reactor model implemented.

string	name () const
	Return the name of this reactor.

void	setName (const string &name)
	Set the name of this reactor.

bool	setDefaultName (map< string, int > &counts)
	Set the default name of a reactor. Returns `false` if it was previously set.

shared_ptr< Solution >	phase ()
	Access the Solution object used to represent the contents of this reactor.

shared_ptr< const Solution >	phase () const
	Access the Solution object used to represent the contents of this reactor.

virtual bool	timeIsIndependent () const
	Indicates whether the governing equations for this reactor are functions of time or a spatial variable.

size_t	neq ()
	Number of equations (state variables) for this reactor.

virtual void	syncState ()
	Set the state of the reactor to the associated ThermoPhase object.

virtual void	updateConnected (bool updatePressure)
	Update state information needed by connected reactors, flow devices, and walls.

double	residenceTime ()
	Return the residence time (s) of the contents of this reactor, based on the outlet mass flow rates and the mass of the reactor contents.

ReactorNet &	network ()
	The ReactorNet that this reactor belongs to.

void	setNetwork (ReactorNet *net)
	Set the ReactorNet that this reactor belongs to.

size_t	offset () const
	Get the starting offset for this reactor's state variables within the global state vector of the ReactorNet.

void	setOffset (size_t offset)
	Set the starting offset for this reactor's state variables within the global state vector of the ReactorNet.

size_t	speciesOffset () const
	Offset of the first species in the local state vector.

virtual void	getJacobianScalingFactors (double &f_species, double *f_energy)
	Get scaling factors for the Jacobian matrix terms proportional to \( d\dot{n}_k/dC_j \).

virtual void	addSensitivityReaction (size_t rxn)
	Add a sensitivity parameter associated with the reaction number rxn

virtual size_t	nSensParams () const
	Number of sensitivity parameters associated with this reactor.

virtual double	area () const
	Returns an area associated with a reactor [m²].

virtual void	setArea (double a)
	Set an area associated with a reactor [m²].

virtual void	addInlet (FlowDevice &inlet)
	Connect an inlet FlowDevice to this reactor.

virtual void	addOutlet (FlowDevice &outlet)
	Connect an outlet FlowDevice to this reactor.

FlowDevice &	inlet (size_t n=0)
	Return a reference to the n-th inlet FlowDevice connected to this reactor.

FlowDevice &	outlet (size_t n=0)
	Return a reference to the n-th outlet FlowDevice connected to this reactor.

size_t	nInlets ()
	Return the number of inlet FlowDevice objects connected to this reactor.

size_t	nOutlets ()
	Return the number of outlet FlowDevice objects connected to this reactor.

size_t	nWalls ()
	Return the number of Wall objects connected to this reactor.

virtual void	addWall (WallBase &w, int lr)
	Insert a Wall between this reactor and another reactor.

WallBase &	wall (size_t n)
	Return a reference to the n-th Wall connected to this reactor.

virtual void	addSurface (ReactorSurface *surf)
	Add a ReactorSurface object to a Reactor object.

ReactorSurface *	surface (size_t n)
	Return a reference to the n-th ReactorSurface connected to this reactor.

virtual size_t	nSurfs () const
	Return the number of surfaces in a reactor.

span< const double >	surfaceProductionRates () const
	Production rates on surfaces.

virtual void	getStateDae (double y, double ydot)
	Get the current state and derivative vector of the reactor for a DAE solver.

virtual void	evalDae (double t, double y, double ydot, double *residual)
	Evaluate the reactor governing equations.

virtual void	getConstraints (double *constraints)
	Given a vector of length neq(), mark which variables should be considered algebraic constraints.

virtual void	getJacobianElements (vector< Eigen::Triplet< double > > &trips)
	Get Jacobian elements for this reactor within the full reactor network.

virtual Eigen::SparseMatrix< double >	jacobian ()
	Calculate the Jacobian of a specific reactor specialization.

virtual bool	preconditionerSupported () const
	Return a false if preconditioning is not supported or true otherwise.

double	volume () const
	Returns the current volume (m^3) of the reactor.

double	density () const
	Returns the current density (kg/m^3) of the reactor's contents.

double	temperature () const
	Returns the current temperature (K) of the reactor's contents.

double	enthalpy_mass () const
	Returns the current enthalpy (J/kg) of the reactor's contents.

double	pressure () const
	Returns the current pressure (Pa) of the reactor.

double	mass () const
	Returns the mass (kg) of the reactor's contents.

const double *	massFractions () const
	Return the vector of species mass fractions.

double	massFraction (size_t k) const
	Return the mass fraction of the k-th species.

Protected Member Functions
void	updateSurfaceProductionRates ()
	Update m_sdot to reflect current production rates of bulk phase species due to reactions on adjacent surfaces.

void	evalWalls (double t) override
	Evaluate terms related to Walls.

Protected Member Functions inherited from ReactorBase
	ReactorBase (const string &name="(none)")

Protected Attributes
Kinetics *	m_kin = nullptr
	Pointer to the homogeneous Kinetics object that handles the reactions.

double	m_vdot = 0.0
	net rate of volume change from moving walls [m^3/s]

double	m_Qdot = 0.0
	net heat transfer into the reactor, through walls [W]

vector< double >	m_wdot
	Species net molar production rates.

vector< double >	m_uk
	Species molar internal energies.

vector< double >	m_sdot
	Total production rate of bulk phase species on surfaces [kmol/s].

bool	m_chem = false

bool	m_energy = true

vector< double >	m_advancelimits
	Advance step limit.

Protected Attributes inherited from ReactorBase
size_t	m_nsp = 0
	Number of homogeneous species in the mixture.

ThermoPhase *	m_thermo = nullptr

double	m_vol = 0.0
	Current volume of the reactor [m^3].

double	m_mass = 0.0
	Current mass of the reactor [kg].

double	m_enthalpy = 0.0
	Current specific enthalpy of the reactor [J/kg].

double	m_pressure = 0.0
	Current pressure in the reactor [Pa].

vector< double >	m_state

vector< FlowDevice * >	m_inlet

vector< FlowDevice * >	m_outlet

vector< WallBase * >	m_wall

vector< ReactorSurface * >	m_surfaces

vector< double >	m_sdot
	species production rates on surfaces

vector< int >	m_lr
	Vector of length nWalls(), indicating whether this reactor is on the left (0) or right (1) of each wall.

string	m_name
	Reactor name.

bool	m_defaultNameSet = false
	`true` if default name has been previously set.

size_t	m_nv = 0
	Number of state variables for this reactor.

ReactorNet *	m_net = nullptr
	The ReactorNet that this reactor is part of.

size_t	m_offset = 0
	Offset into global ReactorNet state vector.

shared_ptr< Solution >	m_solution
	Composite thermo/kinetics/transport handler.

vector< SensitivityParameter >	m_sensParams

Constructor & Destructor Documentation

◆ Reactor() [1/2]

Reactor	(	shared_ptr< Solution >	sol,
		const string &	name = `"(none)"`
	)

Definition at line 25 of file Reactor.cpp.

◆ Reactor() [2/2]

Reactor	(	shared_ptr< Solution >	sol,
		bool	clone,
		const string &	name = `"(none)"`
	)

Definition at line 30 of file Reactor.cpp.

Member Function Documentation

◆ type()

string type ( ) const

inlineoverridevirtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Reimplemented from ReactorBase.

Definition at line 52 of file Reactor.h.

◆ isOde()

virtual bool isOde ( ) const

inlinevirtual

Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.

In the first case, this class implements the eval() method. In the second case, this class implements the evalDae() method.

Reimplemented in FlowReactor.

Definition at line 59 of file Reactor.h.

◆ setInitialVolume()

void setInitialVolume ( double vol )

inlineoverridevirtual

Set the initial reactor volume.

Reimplemented from ReactorBase.

Definition at line 63 of file Reactor.h.

◆ setChemistryEnabled()

void setChemistryEnabled ( bool cflag = true )

inlineoverridevirtual

Enable or disable changes in reactor composition due to chemical reactions.

Since: New in Cantera 3.2.

Reimplemented from ReactorBase.

Definition at line 67 of file Reactor.h.

◆ chemistryEnabled()

bool chemistryEnabled ( ) const

inlineoverridevirtual

Returns true if changes in the reactor composition due to chemical reactions are enabled.

Since: New in Cantera 3.2.

Reimplemented from ReactorBase.

Definition at line 71 of file Reactor.h.

◆ setEnergyEnabled()

void setEnergyEnabled ( bool eflag = true )

inlineoverridevirtual

Set the energy equation on or off.

Since: New in Cantera 3.2.

Reimplemented from ReactorBase.

Definition at line 75 of file Reactor.h.

◆ energyEnabled()

bool energyEnabled ( ) const

inlineoverridevirtual

Returns true if solution of the energy equation is enabled.

Since: New in Cantera 3.2.

Reimplemented from ReactorBase.

Definition at line 79 of file Reactor.h.

◆ getState()

void getState ( double * y )

overridevirtual

Get the current state of the reactor.

Parameters

[out] y state vector representing the initial state of the reactor

Reimplemented from ReactorBase.

Definition at line 46 of file Reactor.cpp.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 62 of file Reactor.cpp.

◆ eval()

void eval	(	double	t,
		double *	LHS,
		double *	RHS
	)

overridevirtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters

[in]	t	time.
[out]	LHS	pointer to start of vector of left-hand side coefficients for governing equations, length m_nv, default values 1
[out]	RHS	pointer to start of vector of right-hand side coefficients for governing equations, length m_nv, default values 0

Reimplemented from ReactorBase.

Definition at line 123 of file Reactor.cpp.

◆ steadyConstraints()

vector< size_t > steadyConstraints ( ) const

overridevirtual

Get the indices of equations that are algebraic constraints when solving the steady-state problem.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Since: New in Cantera 3.2.

Reimplemented from ReactorBase.

Definition at line 198 of file Reactor.cpp.

◆ updateState()

void updateState ( double * y )

overridevirtual

Set the state of the reactor to correspond to the state vector y.

Reimplemented from ReactorBase.

Definition at line 76 of file Reactor.cpp.

◆ addSensitivityReaction()

void addSensitivityReaction ( size_t rxn )

overridevirtual

Add a sensitivity parameter associated with the reaction number rxn

Reimplemented from ReactorBase.

Definition at line 259 of file Reactor.cpp.

◆ addSensitivitySpeciesEnthalpy()

void addSensitivitySpeciesEnthalpy ( size_t k )

overridevirtual

Add a sensitivity parameter associated with the enthalpy formation of species k.

Reimplemented from ReactorBase.

Definition at line 272 of file Reactor.cpp.

◆ componentIndex()

size_t componentIndex ( const string & nm ) const

overridevirtual

Return the index in the solution vector for this reactor of the component named nm.

Possible values for nm are "mass", "volume", "int_energy", the name of a homogeneous phase species, or the name of a surface species.

Reimplemented from ReactorBase.

Definition at line 299 of file Reactor.cpp.

◆ componentName()

string componentName ( size_t k )

overridevirtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented from ReactorBase.

Definition at line 318 of file Reactor.cpp.

◆ upperBound()

double upperBound ( size_t k ) const

overridevirtual

Get the upper bound on the k-th component of the local state vector.

Reimplemented from ReactorBase.

Definition at line 331 of file Reactor.cpp.

◆ lowerBound()

double lowerBound ( size_t k ) const

overridevirtual

Get the lower bound on the k-th component of the local state vector.

Reimplemented from ReactorBase.

Definition at line 345 of file Reactor.cpp.

◆ resetBadValues()

void resetBadValues ( double * y )

overridevirtual

Reset physically or mathematically problematic values, such as negative species concentrations.

Parameters

[in,out] y current state vector, to be updated; length neq()

Reimplemented from ReactorBase.

Definition at line 359 of file Reactor.cpp.

◆ setAdvanceLimits()

void setAdvanceLimits ( const double * limits )

Set absolute step size limits during advance.

Parameters

limits array of step size limits with length neq

Definition at line 402 of file Reactor.cpp.

◆ hasAdvanceLimits()

bool hasAdvanceLimits ( ) const

inline

Check whether Reactor object uses advance limits.

Returns: True if at least one limit is set, False otherwise

Definition at line 107 of file Reactor.h.

◆ getAdvanceLimits()

bool getAdvanceLimits ( double * limits ) const

Retrieve absolute step size limits during advance.

Parameters

[out] limits array of step size limits with length neq

Returns: True if at least one limit is set, False otherwise

Definition at line 413 of file Reactor.cpp.

◆ setAdvanceLimit()

void setAdvanceLimit	(	const string &	nm,
		const double	limit
	)

Set individual step size limit for component name nm

Parameters

nm	component name
limit	value for step size limit

Definition at line 424 of file Reactor.cpp.

◆ finiteDifferenceJacobian()

Eigen::SparseMatrix< double > finiteDifferenceJacobian ( )

Calculate the reactor-specific Jacobian using a finite difference method.

This method is used only for informational purposes. Jacobian calculations for the full reactor system are handled internally by CVODES.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Definition at line 214 of file Reactor.cpp.

◆ setDerivativeSettings()

void setDerivativeSettings ( AnyMap & settings )

overridevirtual

Use this to set the kinetics objects derivative settings.

Reimplemented from ReactorBase.

Definition at line 41 of file Reactor.cpp.

◆ applySensitivity()

void applySensitivity ( double * params )

overridevirtual

Set reaction rate multipliers based on the sensitivity variables in params.

Reimplemented from ReactorBase.

Definition at line 365 of file Reactor.cpp.

◆ resetSensitivity()

void resetSensitivity ( double * params )

overridevirtual

Reset the reaction rate multipliers.

Reimplemented from ReactorBase.

Definition at line 384 of file Reactor.cpp.

◆ updateSurfaceProductionRates()

void updateSurfaceProductionRates ( )

protected

Update m_sdot to reflect current production rates of bulk phase species due to reactions on adjacent surfaces.

Definition at line 287 of file Reactor.cpp.

◆ evalWalls()

void evalWalls ( double t )

overrideprotectedvirtual

Evaluate terms related to Walls.

Calculates m_vdot and m_Qdot based on wall movement and heat transfer.

Parameters

t	the current time

Reimplemented from ReactorBase.

Definition at line 186 of file Reactor.cpp.

Member Data Documentation

◆ m_kin

Kinetics* m_kin = nullptr

protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 146 of file Reactor.h.

◆ m_vdot

double m_vdot = 0.0

protected

net rate of volume change from moving walls [m^3/s]

Definition at line 148 of file Reactor.h.

◆ m_Qdot

double m_Qdot = 0.0

protected

net heat transfer into the reactor, through walls [W]

Definition at line 149 of file Reactor.h.

◆ m_wdot

vector<double> m_wdot

protected

Species net molar production rates.

Definition at line 150 of file Reactor.h.

◆ m_uk

vector<double> m_uk

protected

Species molar internal energies.

Definition at line 151 of file Reactor.h.

◆ m_sdot

vector<double> m_sdot

protected

Total production rate of bulk phase species on surfaces [kmol/s].

Definition at line 154 of file Reactor.h.

◆ m_chem

bool m_chem = false

protected

Definition at line 156 of file Reactor.h.

◆ m_energy

bool m_energy = true

protected

Definition at line 157 of file Reactor.h.

◆ m_advancelimits

vector<double> m_advancelimits

protected

Advance step limit.

Definition at line 159 of file Reactor.h.

The documentation for this class was generated from the following files:

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ Reactor() [1/2]

◆ Reactor() [2/2]

Member Function Documentation

◆ type()

◆ isOde()

◆ setInitialVolume()

◆ setChemistryEnabled()

◆ chemistryEnabled()

◆ setEnergyEnabled()

◆ energyEnabled()

◆ getState()

◆ initialize()

◆ eval()

◆ steadyConstraints()

◆ updateState()

◆ addSensitivityReaction()

◆ addSensitivitySpeciesEnthalpy()

◆ componentIndex()

◆ componentName()

◆ upperBound()

◆ lowerBound()

◆ resetBadValues()

◆ setAdvanceLimits()

◆ hasAdvanceLimits()

◆ getAdvanceLimits()

◆ setAdvanceLimit()

◆ finiteDifferenceJacobian()

◆ setDerivativeSettings()

◆ applySensitivity()

◆ resetSensitivity()

◆ updateSurfaceProductionRates()

◆ evalWalls()

Member Data Documentation

◆ m_kin

◆ m_vdot

◆ m_Qdot

◆ m_wdot

◆ m_uk

◆ m_sdot

◆ m_chem

◆ m_energy

◆ m_advancelimits