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

#include <Reactor.h>

Inheritance diagram for Reactor:

Collaboration diagram for Reactor:

Public Member Functions
virtual std::string	typeStr () const
	String indicating the reactor model implemented. More...

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

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

void	insert (shared_ptr< Solution > sol)

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

void	setChemistry (bool cflag=true)
	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)
	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 (doublereal *y)
	Get the the current state of the reactor. More...

virtual void	initialize (doublereal t0=0.0)
	Initialize the reactor. More...

virtual void	evalEqs (double t, double y, double ydot, double *params)

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

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

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

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

virtual std::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 ()
	Check whether Reactor object uses advance limits. More...

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

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

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

	ReactorBase (const ReactorBase &)=delete

ReactorBase &	operator= (const ReactorBase &)=delete

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

void	setName (const std::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

doublereal	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 (doublereal 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...

void	addSurface (ReactorSurface *surf)

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

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

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

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

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

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

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

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

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

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

Protected Member Functions
virtual size_t	speciesIndex (const std::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	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 and flow devices. More...

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

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

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

double	m_Q
	net heat transfer out of the reactor, through walls [W] More...

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

doublereal	m_mass
	total mass More...

vector_fp	m_work

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

vector_fp	m_wdot
	Species net molar production rates. More...

vector_fp	m_uk
	Species molar internal energies. More...

bool	m_chem

bool	m_energy

size_t	m_nv

size_t	m_nv_surf

vector_fp	m_advancelimits
	!< Number of variables associated with reactor surfaces More...

std::vector< SensitivityParameter >	m_sensParams

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

ThermoPhase *	m_thermo

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

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

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

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

vector_fp	m_state

std::vector< FlowDevice * >	m_inlet

std::vector< FlowDevice * >	m_outlet

std::vector< WallBase * >	m_wall

std::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...

std::string	m_name

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

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 40 of file Reactor.h.

Constructor & Destructor Documentation

◆ Reactor()

Reactor ( )

Definition at line 23 of file Reactor.cpp.

Member Function Documentation

◆ typeStr()

virtual std::string typeStr ( ) const

inlinevirtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Deprecated:: To be removed after Cantera 2.6. Use type() instead.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 45 of file Reactor.h.

References Cantera::warn_deprecated().

◆ type()

virtual std::string type ( ) const

inlinevirtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 51 of file Reactor.h.

◆ insert() [1/2]

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 60 of file Reactor.h.

◆ insert() [2/2]

void insert ( shared_ptr< Solution > sol )

Definition at line 34 of file Reactor.cpp.

◆ setKineticsMgr()

void setKineticsMgr ( Kinetics & kin )

virtual

Specify chemical kinetics governing the reactor.

Reimplemented from ReactorBase.

Definition at line 39 of file Reactor.cpp.

◆ setChemistry()

void setChemistry ( bool cflag = true )

inlinevirtual

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

Reimplemented from ReactorBase.

Definition at line 69 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 74 of file Reactor.h.

◆ setEnergy()

void setEnergy ( int eflag = 1 )

inlinevirtual

Set the energy equation on or off.

Reimplemented from ReactorBase.

Definition at line 78 of file Reactor.h.

◆ energyEnabled()

bool energyEnabled ( ) const

inline

Returns true if solution of the energy equation is enabled.

Definition at line 87 of file Reactor.h.

◆ neq()

size_t neq ( )

inline

Number of equations (state variables) for this reactor.

Definition at line 92 of file Reactor.h.

References Reactor::initialize().

Referenced by ConstPressureReactor::componentName().

◆ getState()

void getState ( doublereal * y )

virtual

Get the the current state of the reactor.

Parameters

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

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 49 of file Reactor.cpp.

◆ initialize()

void initialize ( doublereal t0 = 0.0 )

virtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 84 of file Reactor.cpp.

References WallBase::initialize().

Referenced by ConstPressureReactor::initialize(), IdealGasReactor::initialize(), and Reactor::neq().

◆ evalEqs()

virtual void evalEqs	(	double	t,
		double *	y,
		double *	ydot,
		double *	params
	)

inlinevirtual

Evaluate the reactor governing equations. Called by ReactorNet::eval.

Parameters

[in]	t	time.
[in]	y	solution vector, length neq()
[out]	ydot	rate of change of solution vector, length neq()
[in]	params	sensitivity parameter vector, length ReactorNet::nparams()

Deprecated:: Replaced by eval(double t, double* LHS, double* RHS). To be removed after Cantera 2.6.

Definition at line 116 of file Reactor.h.

◆ 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 ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 203 of file Reactor.cpp.

References Cantera::dot().

◆ syncState()

void syncState ( )

virtual

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 ( doublereal * y )

virtual

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

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 127 of file Reactor.cpp.

◆ nSensParams()

size_t nSensParams ( )

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 312 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 325 of file Reactor.cpp.

References Cantera::GasConstant.

◆ componentIndex()

size_t componentIndex ( const std::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 ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 362 of file Reactor.cpp.

References Cantera::npos.

◆ componentName()

std::string componentName ( size_t k )

virtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented in ConstPressureReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 378 of file Reactor.cpp.

Referenced by IdealGasReactor::componentName().

◆ 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 447 of file Reactor.cpp.

◆ hasAdvanceLimits()

bool hasAdvanceLimits ( )

inline

Check whether Reactor object uses advance limits.

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

Definition at line 161 of file Reactor.h.

References Reactor::m_advancelimits.

◆ getAdvanceLimits()

bool getAdvanceLimits ( double * limits )

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 462 of file Reactor.cpp.

◆ setAdvanceLimit()

void setAdvanceLimit	(	const std::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 473 of file Reactor.cpp.

References Cantera::npos.

◆ applySensitivity()

void applySensitivity ( double * params )

virtual

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

Definition at line 404 of file Reactor.cpp.

◆ resetSensitivity()

void resetSensitivity ( double * params )

virtual

Reset the reaction rate multipliers.

Definition at line 426 of file Reactor.cpp.

◆ speciesIndex()

size_t speciesIndex ( const std::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 340 of file Reactor.cpp.

References Cantera::npos.

Referenced by ConstPressureReactor::componentIndex(), IdealGasConstPressureReactor::componentIndex(), and IdealGasReactor::componentIndex().

◆ evalWalls()

void evalWalls ( double t )

protectedvirtual

Evaluate terms related to Walls.

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

Parameters

t	the current time

Definition at line 267 of file Reactor.cpp.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

◆ 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]

Definition at line 279 of file Reactor.cpp.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

◆ updateSurfaceState()

void updateSurfaceState ( double * y )

protectedvirtual

Update the state of SurfPhase objects attached to this reactor.

Definition at line 175 of file Reactor.cpp.

Referenced by ConstPressureReactor::updateState(), IdealGasConstPressureReactor::updateState(), and IdealGasReactor::updateState().

◆ updateConnected()

void updateConnected ( bool updatePressure )

protectedvirtual

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

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.

Referenced by ConstPressureReactor::updateState(), IdealGasConstPressureReactor::updateState(), and IdealGasReactor::updateState().

◆ getSurfaceInitialConditions()

void getSurfaceInitialConditions ( double * y )

protectedvirtual

Get initial conditions for SurfPhase objects attached to this reactor.

Definition at line 75 of file Reactor.cpp.

Referenced by ConstPressureReactor::getState(), IdealGasConstPressureReactor::getState(), and IdealGasReactor::getState().

Member Data Documentation

◆ m_kin

Kinetics* m_kin

protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 216 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

◆ m_vdot

doublereal m_vdot

protected

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

Definition at line 218 of file Reactor.h.

Referenced by IdealGasReactor::eval().

◆ m_Q

double m_Q

protected

net heat transfer out of the reactor, through walls [W]

Deprecated:: To be removed after Cantera 2.6. Replaced with m_Qdot, which has the opposite sign convention.

Definition at line 223 of file Reactor.h.

◆ m_Qdot

double m_Qdot

protected

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

Definition at line 225 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

◆ m_mass

doublereal m_mass

protected

total mass

Definition at line 227 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), IdealGasReactor::eval(), IdealGasReactor::getState(), ConstPressureReactor::updateState(), IdealGasConstPressureReactor::updateState(), and IdealGasReactor::updateState().

◆ m_work

vector_fp m_work

protected

Definition at line 228 of file Reactor.h.

◆ m_sdot

vector_fp m_sdot

protected

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

Definition at line 231 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

◆ m_wdot

vector_fp m_wdot

protected

Species net molar production rates.

Definition at line 233 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

◆ m_uk

vector_fp m_uk

protected

Species molar internal energies.

Definition at line 234 of file Reactor.h.

◆ m_chem

bool m_chem

protected

Definition at line 235 of file Reactor.h.

◆ m_energy

bool m_energy

protected

Definition at line 236 of file Reactor.h.

◆ m_nv

size_t m_nv

protected

Definition at line 237 of file Reactor.h.

◆ m_nv_surf

size_t m_nv_surf

protected

Definition at line 238 of file Reactor.h.

◆ m_advancelimits

vector_fp m_advancelimits

protected

!< Number of variables associated with reactor surfaces

Advance step limit

Definition at line 240 of file Reactor.h.

Referenced by Reactor::hasAdvanceLimits().

◆ m_sensParams

std::vector<SensitivityParameter> m_sensParams

protected

Definition at line 243 of file Reactor.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Reactor()

Member Function Documentation

◆ typeStr()

◆ type()

◆ insert() [1/2]

◆ insert() [2/2]

◆ setKineticsMgr()

◆ setChemistry()

◆ chemistryEnabled()

◆ setEnergy()

◆ energyEnabled()

◆ neq()

◆ getState()

◆ initialize()

◆ evalEqs()

◆ eval()

◆ syncState()

◆ updateState()

◆ nSensParams()

◆ addSensitivityReaction()

◆ addSensitivitySpeciesEnthalpy()

◆ componentIndex()

◆ componentName()

◆ setAdvanceLimits()

◆ hasAdvanceLimits()

◆ getAdvanceLimits()

◆ setAdvanceLimit()

◆ applySensitivity()

◆ resetSensitivity()

◆ speciesIndex()

◆ evalWalls()

◆ evalSurfaces()

◆ updateSurfaceState()

◆ updateConnected()

◆ getSurfaceInitialConditions()

Member Data Documentation

◆ m_kin

◆ m_vdot

◆ m_Q

◆ m_Qdot

◆ m_mass

◆ m_work

◆ m_sdot

◆ m_wdot

◆ m_uk

◆ m_chem

◆ m_energy

◆ m_nv

◆ m_nv_surf

◆ m_advancelimits

◆ m_sensParams