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 int	type () const

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...

virtual 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...

virtual 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...

virtual 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 (doublereal t, doublereal y, doublereal ydot, doublereal *params)

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 compoment name nm 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	setInitialVolume (doublereal vol)
	Set the initial reactor volume. By default, the volume is 1.0 m^3. More...

virtual void	setThermoMgr (thermo_t &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...

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

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

const thermo_t &	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...

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...

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

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

Protected Member Functions
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 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 double	evalSurfaces (double t, double *ydot)
	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...

doublereal	m_Q
	net heat transfer 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

vector_fp	m_advancelimits
	Advance step limit. More...

std::vector< SensitivityParameter >	m_sensParams

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

thermo_t *	m_thermo

doublereal	m_vol

doublereal	m_enthalpy

doublereal	m_intEnergy

doublereal	m_pressure

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

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 37 of file Reactor.h.

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.

Reimplemented from ReactorBase.

Reimplemented in IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 42 of file Reactor.h.

◆ type()

virtual int type ( ) const

inlinevirtual

Deprecated:: To be changed after Cantera 2.5.

Reimplemented from ReactorBase.

Reimplemented in IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 49 of file Reactor.h.

References Cantera::warn_deprecated().

◆ 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 62 of file Reactor.h.

◆ setKineticsMgr()

void setKineticsMgr ( Kinetics & kin )

virtual

Specify chemical kinetics governing the reactor.

Reimplemented from ReactorBase.

Definition at line 30 of file Reactor.cpp.

◆ setChemistry()

virtual void setChemistry ( bool cflag = true )

inlinevirtual

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

Reimplemented from ReactorBase.

Definition at line 74 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 79 of file Reactor.h.

◆ setEnergy()

virtual void setEnergy ( int eflag = 1 )

inlinevirtual

Set the energy equation on or off.

Reimplemented from ReactorBase.

Definition at line 83 of file Reactor.h.

◆ energyEnabled()

bool energyEnabled ( ) const

inline

Returns true if solution of the energy equation is enabled.

Definition at line 92 of file Reactor.h.

◆ neq()

virtual size_t neq ( )

inlinevirtual

Number of equations (state variables) for this reactor.

Definition at line 97 of file Reactor.h.

References Reactor::initialize().

◆ 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 IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 40 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 IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 75 of file Reactor.cpp.

References WallBase::initialize().

Referenced by Reactor::neq().

◆ evalEqs()

void evalEqs	(	doublereal	t,
		doublereal *	y,
		doublereal *	ydot,
		doublereal *	params
	)

virtual

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()

Reimplemented in IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 196 of file Reactor.cpp.

◆ 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 114 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 IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 120 of file Reactor.cpp.

◆ nSensParams()

size_t nSensParams ( )

virtual

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

Definition at line 105 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 309 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 322 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 IdealGasReactor, IdealGasConstPressureReactor, FlowReactor, and ConstPressureReactor.

Definition at line 359 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 IdealGasReactor, IdealGasConstPressureReactor, and ConstPressureReactor.

Definition at line 375 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 444 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 155 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 459 of file Reactor.cpp.

◆ setAdvanceLimit()

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

Set individual step size limit for compoment name nm

Parameters

nm	component name
limit	value for step size limit

Definition at line 470 of file Reactor.cpp.

◆ applySensitivity()

void applySensitivity ( double * params )

protectedvirtual

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

Definition at line 401 of file Reactor.cpp.

◆ resetSensitivity()

void resetSensitivity ( double * params )

protectedvirtual

Reset the reaction rate multipliers.

Definition at line 423 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 337 of file Reactor.cpp.

References Cantera::npos.

◆ 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 262 of file Reactor.cpp.

◆ evalSurfaces()

double evalSurfaces	(	double	t,
		double *	ydot
	)

protectedvirtual

Evaluate terms related to surface reactions.

Calculates m_sdot and rate of change in surface species coverages.

Parameters

	t	the current time
[out]	ydot	array of d(coverage)/dt for surface species

Returns: Net mass flux from surfaces

Definition at line 273 of file Reactor.cpp.

◆ updateSurfaceState()

void updateSurfaceState ( double * y )

protectedvirtual

Update the state of SurfPhase objects attached to this reactor.

Definition at line 168 of file Reactor.cpp.

◆ 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 177 of file Reactor.cpp.

◆ getSurfaceInitialConditions()

void getSurfaceInitialConditions ( double * y )

protectedvirtual

Get initial conditions for SurfPhase objects attached to this reactor.

Definition at line 66 of file Reactor.cpp.

Member Data Documentation

◆ m_kin

Kinetics* m_kin

protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 209 of file Reactor.h.

◆ m_vdot

doublereal m_vdot

protected

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

Definition at line 211 of file Reactor.h.

◆ m_Q

doublereal m_Q

protected

net heat transfer through walls [W]

Definition at line 212 of file Reactor.h.

◆ m_mass

doublereal m_mass

protected

total mass

Definition at line 213 of file Reactor.h.

◆ m_sdot

vector_fp m_sdot

protected

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

Definition at line 217 of file Reactor.h.

◆ m_wdot

vector_fp m_wdot

protected

Species net molar production rates.

Definition at line 219 of file Reactor.h.

◆ m_uk

vector_fp m_uk

protected

Species molar internal energies.

Definition at line 220 of file Reactor.h.

◆ m_advancelimits

vector_fp m_advancelimits

protected

Advance step limit.

Definition at line 225 of file Reactor.h.

Referenced by Reactor::hasAdvanceLimits().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ typeStr()

◆ type()

◆ insert()

◆ setKineticsMgr()

◆ setChemistry()

◆ chemistryEnabled()

◆ setEnergy()

◆ energyEnabled()

◆ neq()

◆ getState()

◆ initialize()

◆ evalEqs()

◆ 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_mass

◆ m_sdot

◆ m_wdot

◆ m_uk

◆ m_advancelimits