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)

Definition at line 43 of file Reactor.h.

Public Member Functions
string	type () const override
	String indicating the reactor model implemented. More...

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

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

template<class G >
void	insert (G &contents)
	Insert something into the reactor. More...

void	insert (shared_ptr< Solution > sol)

void	setKineticsMgr (Kinetics &kin) override
	Specify chemical kinetics governing the reactor. More...

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

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

void	setEnergy (int eflag=1) override
	Set the energy equation on or off. More...

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

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

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

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

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

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

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

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

void	syncState () override
	Set the state of the reactor to correspond to the state of the associated ThermoPhase object. More...

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

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

virtual void	addSensitivityReaction (size_t rxn)
	Add a sensitivity parameter associated with the reaction number rxn (in the homogeneous phase). More...

virtual void	addSensitivitySpeciesEnthalpy (size_t k)
	Add a sensitivity parameter associated with the enthalpy formation of species k (in the homogeneous phase) More...

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

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

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

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

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

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

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

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

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

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

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

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

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

	ReactorBase (const ReactorBase &)=delete

ReactorBase &	operator= (const ReactorBase &)=delete

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

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

void	restoreState ()
	Set the state of the Phase object associated with this reactor to the reactor's current state. More...

ThermoPhase &	contents ()
	return a reference to the contents. More...

const ThermoPhase &	contents () const

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. More...

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

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

void	setInitialVolume (double vol)
	Set the initial reactor volume. By default, the volume is 1.0 m^3. More...

virtual void	setThermoMgr (ThermoPhase &thermo)
	Specify the mixture contained in the reactor. More...

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

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

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

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

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

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

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

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

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

virtual void	addSurface (ReactorSurface *surf)

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

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

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

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

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

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

double	intEnergy_mass () const
	Returns the current internal energy (J/kg) of the reactor's contents. More...

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

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

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

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

Protected Member Functions
virtual size_t	speciesIndex (const string &nm) const
	Return the index in the solution vector for this reactor of the species named nm, in either the homogeneous phase or a surface phase, relative to the start of the species terms. More...

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

virtual void	evalSurfaces (double LHS, double RHS, double *sdot)
	Evaluate terms related to surface reactions. More...

virtual void	evalSurfaces (double RHS, double sdot)

virtual void	updateSurfaceState (double *y)
	Update the state of SurfPhase objects attached to this reactor. More...

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

virtual void	getSurfaceInitialConditions (double *y)
	Get initial conditions for SurfPhase objects attached to this reactor. More...

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

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

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

double	m_mass = 0.0
	total mass More...

vector< double >	m_work

vector< double >	m_sdot
	Production rates of gas phase species on surfaces [kmol/s]. More...

vector< double >	m_wdot
	Species net molar production rates. More...

vector< double >	m_uk
	Species molar internal energies. More...

bool	m_chem = false

bool	m_energy = true

size_t	m_nv = 0

size_t	m_nv_surf

vector< double >	m_advancelimits
	!< Number of variables associated with reactor surfaces More...

vector< SensitivityParameter >	m_sensParams

vector< Eigen::Triplet< double > >	m_jac_trips
	Vector of triplets representing the jacobian. More...

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

ThermoPhase *	m_thermo = nullptr

double	m_vol = 1.0
	Current volume of the reactor [m^3]. More...

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

double	m_intEnergy = 0.0
	Current internal energy of the reactor [J/kg]. More...

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

vector< double >	m_state

vector< FlowDevice * >	m_inlet

vector< FlowDevice * >	m_outlet

vector< WallBase * >	m_wall

vector< ReactorSurface * >	m_surfaces

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

string	m_name

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

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 48 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 55 of file Reactor.h.

◆ timeIsIndependent()

virtual bool timeIsIndependent ( ) const

inlinevirtual

Indicates whether the governing equations for this reactor are functions of time or a spatial variable.

All reactors in a network must have the same value.

Reimplemented in FlowReactor.

Definition at line 61 of file Reactor.h.

◆ insert()

void insert ( G & contents )

inline

Insert something into the reactor.

The 'something' must belong to a class that is a subclass of both ThermoPhase and Kinetics.

Definition at line 70 of file Reactor.h.

◆ setKineticsMgr()

void setKineticsMgr ( Kinetics & kin )

overridevirtual

Specify chemical kinetics governing the reactor.

Reimplemented from ReactorBase.

Definition at line 39 of file Reactor.cpp.

◆ setChemistry()

void setChemistry ( bool cflag = true )

inlineoverridevirtual

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

Reimplemented from ReactorBase.

Definition at line 79 of file Reactor.h.

◆ chemistryEnabled()

bool chemistryEnabled ( ) const

inline

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

Definition at line 85 of file Reactor.h.

◆ setEnergy()

void setEnergy ( int eflag = 1 )

inlineoverridevirtual

Set the energy equation on or off.

Reimplemented from ReactorBase.

Definition at line 89 of file Reactor.h.

◆ energyEnabled()

bool energyEnabled ( ) const

inline

Returns true if solution of the energy equation is enabled.

Definition at line 98 of file Reactor.h.

◆ neq()

size_t neq ( )

inline

Number of equations (state variables) for this reactor.

Definition at line 103 of file Reactor.h.

◆ getState()

void getState ( double * y )

virtual

Get the the current state of the reactor.

Parameters

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

Reimplemented in MoleReactor, IdealGasReactor, IdealGasMoleReactor, IdealGasConstPressureReactor, IdealGasConstPressureMoleReactor, FlowReactor, ConstPressureReactor, and ConstPressureMoleReactor.

Definition at line 49 of file Reactor.cpp.

◆ getStateDae()

virtual void getStateDae	(	double *	y,
		double *	ydot
	)

inlinevirtual

Get the current state and derivative vector of the reactor for a DAE solver.

Parameters

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

Reimplemented in FlowReactor.

Definition at line 122 of file Reactor.h.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 84 of file Reactor.cpp.

◆ eval()

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

virtual

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 in MoleReactor, IdealGasReactor, IdealGasMoleReactor, IdealGasConstPressureReactor, IdealGasConstPressureMoleReactor, FlowReactor, ConstPressureReactor, and ConstPressureMoleReactor.

Definition at line 211 of file Reactor.cpp.

◆ evalDae()

virtual void evalDae	(	double	t,
		double *	y,
		double *	ydot,
		double *	residual
	)

inlinevirtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters

[in]	t	time.
[in]	y	solution vector, length neq()
[in]	ydot	rate of change of solution vector, length neq()
[out]	residual	residuals vector, length neq()

Reimplemented in FlowReactor.

Definition at line 143 of file Reactor.h.

◆ getConstraints()

virtual void getConstraints ( double * constraints )

inlinevirtual

Given a vector of length neq(), mark which variables should be considered algebraic constraints.

Reimplemented in FlowReactor.

Definition at line 149 of file Reactor.h.

◆ syncState()

void syncState ( )

overridevirtual

Set the state of the reactor to correspond to the state of the associated ThermoPhase object.

This is the inverse of restoreState(). Calling this will trigger integrator reinitialization.

Reimplemented from ReactorBase.

Definition at line 121 of file Reactor.cpp.

◆ updateState()

void updateState ( double * y )

virtual

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

Reimplemented in MoleReactor, IdealGasReactor, IdealGasMoleReactor, IdealGasConstPressureReactor, IdealGasConstPressureMoleReactor, FlowReactor, ConstPressureReactor, and ConstPressureMoleReactor.

Definition at line 127 of file Reactor.cpp.

◆ nSensParams()

size_t nSensParams ( ) const

virtual

Number of sensitivity parameters associated with this reactor (including walls)

Definition at line 112 of file Reactor.cpp.

◆ addSensitivityReaction()

void addSensitivityReaction ( size_t rxn )

virtual

Add a sensitivity parameter associated with the reaction number rxn (in the homogeneous phase).

Definition at line 398 of file Reactor.cpp.

◆ addSensitivitySpeciesEnthalpy()

void addSensitivitySpeciesEnthalpy ( size_t k )

virtual

Add a sensitivity parameter associated with the enthalpy formation of species k (in the homogeneous phase)

Definition at line 411 of file Reactor.cpp.

◆ componentIndex()

size_t componentIndex ( const string & nm ) const

virtual

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 in MoleReactor, IdealGasReactor, IdealGasMoleReactor, IdealGasConstPressureReactor, IdealGasConstPressureMoleReactor, FlowReactor, ConstPressureReactor, and ConstPressureMoleReactor.

Definition at line 448 of file Reactor.cpp.

◆ componentName()

string componentName ( size_t k )

virtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented in MoleReactor, IdealGasReactor, IdealGasMoleReactor, IdealGasConstPressureReactor, IdealGasConstPressureMoleReactor, FlowReactor, ConstPressureReactor, and ConstPressureMoleReactor.

Definition at line 464 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 533 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 186 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 548 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 559 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 316 of file Reactor.cpp.

◆ setDerivativeSettings()

void setDerivativeSettings ( AnyMap & settings )

virtual

Use this to set the kinetics objects derivative settings.

Definition at line 30 of file Reactor.cpp.

◆ applySensitivity()

void applySensitivity ( double * params )

virtual

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

Definition at line 490 of file Reactor.cpp.

◆ resetSensitivity()

void resetSensitivity ( double * params )

virtual

Reset the reaction rate multipliers.

Definition at line 512 of file Reactor.cpp.

◆ preconditionerSupported()

virtual bool preconditionerSupported ( ) const

inlinevirtual

Return a false if preconditioning is not supported or true otherwise.

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

Since: New in Cantera 3.0

Reimplemented in IdealGasMoleReactor, and IdealGasConstPressureMoleReactor.

Definition at line 238 of file Reactor.h.

◆ speciesIndex()

size_t speciesIndex ( const string & nm ) const

protectedvirtual

Return the index in the solution vector for this reactor of the species named nm, in either the homogeneous phase or a surface phase, relative to the start of the species terms.

Used to implement componentIndex for specific reactor implementations.

Definition at line 426 of file Reactor.cpp.

◆ evalWalls()

void evalWalls ( double t )

protectedvirtual

Evaluate terms related to Walls.

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

Parameters

t	the current time

Definition at line 275 of file Reactor.cpp.

◆ evalSurfaces()

void evalSurfaces	(	double *	LHS,
		double *	RHS,
		double *	sdot
	)

protectedvirtual

Evaluate terms related to surface reactions.

Parameters

[out]	LHS	Multiplicative factor on the left hand side of ODE for surface species coverages
[out]	RHS	Right hand side of ODE for surface species coverages
[out]	sdot	array of production rates of bulk phase species on surfaces [kmol/s]

Reimplemented in MoleReactor.

Definition at line 287 of file Reactor.cpp.

◆ updateSurfaceState()

void updateSurfaceState ( double * y )

protectedvirtual

Update the state of SurfPhase objects attached to this reactor.

Reimplemented in MoleReactor, and FlowReactor.

Definition at line 175 of file Reactor.cpp.

◆ updateConnected()

void updateConnected ( bool updatePressure )

protectedvirtual

Update the state information needed by connected reactors, flow devices, and reactor walls.

Called from updateState().

Parameters

updatePressure Indicates whether to update m_pressure. Should true for reactors where the pressure is a dependent property, calculated from the state, and false when the pressure is constant or an independent variable.

Definition at line 184 of file Reactor.cpp.

◆ getSurfaceInitialConditions()

void getSurfaceInitialConditions ( double * y )

protectedvirtual

Get initial conditions for SurfPhase objects attached to this reactor.

Reimplemented in MoleReactor.

Definition at line 75 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 277 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 279 of file Reactor.h.

◆ m_Qdot

double m_Qdot = 0.0

protected

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

Definition at line 281 of file Reactor.h.

◆ m_mass

double m_mass = 0.0

protected

total mass

Definition at line 283 of file Reactor.h.

◆ m_sdot

vector<double> m_sdot

protected

Production rates of gas phase species on surfaces [kmol/s].

Definition at line 287 of file Reactor.h.

◆ m_wdot

vector<double> m_wdot

protected

Species net molar production rates.

Definition at line 289 of file Reactor.h.

◆ m_uk

vector<double> m_uk

protected

Species molar internal energies.

Definition at line 290 of file Reactor.h.

◆ m_advancelimits

vector<double> m_advancelimits

protected

!< Number of variables associated with reactor surfaces

Advance step limit

Definition at line 296 of file Reactor.h.

◆ m_jac_trips

vector<Eigen::Triplet<double> > m_jac_trips

protected

Vector of triplets representing the jacobian.

Definition at line 302 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

Member Function Documentation

◆ type()

◆ isOde()

◆ timeIsIndependent()

◆ insert()

◆ setKineticsMgr()

◆ setChemistry()

◆ chemistryEnabled()

◆ setEnergy()

◆ energyEnabled()

◆ neq()

◆ getState()

◆ getStateDae()

◆ initialize()

◆ eval()

◆ evalDae()

◆ getConstraints()

◆ syncState()

◆ updateState()

◆ nSensParams()

◆ addSensitivityReaction()

◆ addSensitivitySpeciesEnthalpy()

◆ componentIndex()

◆ componentName()

◆ setAdvanceLimits()

◆ hasAdvanceLimits()

◆ getAdvanceLimits()

◆ setAdvanceLimit()

◆ finiteDifferenceJacobian()

◆ setDerivativeSettings()

◆ applySensitivity()

◆ resetSensitivity()

◆ preconditionerSupported()

◆ speciesIndex()

◆ evalWalls()

◆ evalSurfaces()

◆ updateSurfaceState()

◆ updateConnected()

◆ getSurfaceInitialConditions()

Member Data Documentation

◆ m_kin

◆ m_vdot

◆ m_Qdot

◆ m_mass

◆ m_sdot

◆ m_wdot

◆ m_uk

◆ m_advancelimits

◆ m_jac_trips