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 int	type () const
	Return a constant indicating the type of this Reactor. More...

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

void	setKineticsMgr (Kinetics &kin)

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...

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...

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...

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...

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

Wall &	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 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	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

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< Wall * >	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

◆ type()

virtual int type ( ) const

inlinevirtual

Return a constant indicating the type of this Reactor.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, IdealGasConstPressureReactor, IdealGasReactor, and FlowReactor.

Definition at line 42 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 51 of file Reactor.h.

◆ setChemistry()

void setChemistry ( bool cflag = true )

inline

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

Definition at line 59 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 64 of file Reactor.h.

◆ setEnergy()

void setEnergy ( int eflag = 1 )

inline

Set the energy equation on or off.

Definition at line 69 of file Reactor.h.

◆ energyEnabled()

bool energyEnabled ( ) const

inline

Returns true if solution of the energy equation is enabled.

Definition at line 78 of file Reactor.h.

◆ neq()

virtual size_t neq ( )

inlinevirtual

Number of equations (state variables) for this reactor.

Definition at line 83 of file Reactor.h.

References Reactor::initialize().

Referenced by Reactor::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 IdealGasConstPressureReactor, ConstPressureReactor, IdealGasReactor, and FlowReactor.

Definition at line 40 of file Reactor.cpp.

References Phase::density(), Phase::getMassFractions(), Reactor::getSurfaceInitialConditions(), ThermoPhase::intEnergy_mass(), Reactor::m_mass, ReactorBase::m_nsp, and Phase::restoreState().

◆ initialize()

void initialize ( doublereal t0 = 0.0 )

virtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Reimplemented in IdealGasConstPressureReactor, ConstPressureReactor, IdealGasReactor, and FlowReactor.

Definition at line 75 of file Reactor.cpp.

References ThermoPhase::enthalpy_mass(), Wall::initialize(), ThermoPhase::intEnergy_mass(), Reactor::m_kin, ReactorBase::m_nsp, Reactor::m_sdot, Reactor::m_wdot, ThermoPhase::pressure(), and Phase::restoreState().

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 IdealGasConstPressureReactor, ConstPressureReactor, IdealGasReactor, and FlowReactor.

Definition at line 185 of file Reactor.cpp.

References Reactor::applySensitivity(), Reactor::evalSurfaces(), Reactor::evalWalls(), Kinetics::getNetProductionRates(), Reactor::m_kin, Reactor::m_mass, ReactorBase::m_nsp, Reactor::m_Q, Reactor::m_sdot, Reactor::m_vdot, Reactor::m_wdot, Phase::massFractions(), Phase::molecularWeights(), ThermoPhase::pressure(), Reactor::resetSensitivity(), and Phase::restoreState().

◆ 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 117 of file Reactor.cpp.

References Phase::density(), Reactor::m_mass, and ReactorBase::syncState().

◆ updateState()

void updateState ( doublereal * y )

virtual

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

Reimplemented in IdealGasConstPressureReactor, ConstPressureReactor, IdealGasReactor, and FlowReactor.

Definition at line 123 of file Reactor.cpp.

References Reactor::m_mass, and Phase::setMassFractions_NoNorm().

◆ nSensParams()

size_t nSensParams ( )

virtual

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

Definition at line 108 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 297 of file Reactor.cpp.

References Reactor::m_kin, ReactorBase::name(), ReactorBase::network(), Kinetics::nReactions(), Kinetics::reactionString(), and ReactorNet::registerSensitivityParameter().

◆ 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 310 of file Reactor.cpp.

References Cantera::GasConstant, ThermoPhase::Hf298SS(), ReactorBase::name(), ReactorBase::network(), Phase::nSpecies(), ReactorNet::registerSensitivityParameter(), and Phase::speciesName().

◆ 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 FlowReactor, IdealGasConstPressureReactor, ConstPressureReactor, and IdealGasReactor.

Definition at line 347 of file Reactor.cpp.

References Cantera::npos, and Reactor::speciesIndex().

◆ componentName()

std::string componentName ( size_t k )

virtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented in IdealGasConstPressureReactor, ConstPressureReactor, and IdealGasReactor.

Definition at line 363 of file Reactor.cpp.

References Reactor::neq(), Phase::nSpecies(), and Phase::speciesName().

◆ applySensitivity()

void applySensitivity ( double * params )

protectedvirtual

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

Definition at line 389 of file Reactor.cpp.

References Reactor::m_kin, ThermoPhase::modifyOneHf298SS(), Kinetics::multiplier(), and Kinetics::setMultiplier().

Referenced by FlowReactor::evalEqs(), and Reactor::evalEqs().

◆ resetSensitivity()

void resetSensitivity ( double * params )

protectedvirtual

Reset the reaction rate multipliers.

Definition at line 411 of file Reactor.cpp.

References Reactor::m_kin, ThermoPhase::resetHf298(), and Kinetics::setMultiplier().

Referenced by FlowReactor::evalEqs(), and Reactor::evalEqs().

◆ 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 325 of file Reactor.cpp.

References ReactorBase::m_nsp, Cantera::npos, and Phase::speciesIndex().

Referenced by Reactor::componentIndex().