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	disableChemistry ()
	Disable changes in reactor composition due to chemical reactions. More...

void	enableChemistry ()
	Enable changes in reactor composition due to chemical reactions. 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	getInitialConditions (doublereal t0, size_t leny, doublereal *y)
	Called by ReactorNet to get the initial conditions. 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...

std::vector< std::pair< void *, int > >	getSensitivityOrder () const
	Return a vector specifying the ordering of objects to use when determining sensitivity parameter indices. 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...

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

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. 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...

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

virtual double	evalSurfaces (double t, double *ydot)
	Evaluate terms related to surface reactions Calculates m_sdot and rate of change in surface species coverages. 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

size_t	m_nsens

std::vector< size_t >	m_pnum

std::vector< size_t >	m_nsens_wall

vector_fp	m_mult_save

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

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 39 of file Reactor.h.

Member Function Documentation

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 44 of file Reactor.h.

Referenced by ReactorNet::addReactor(), and ReactorNet::initialize().

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 54 of file Reactor.h.

References ReactorBase::setThermoMgr().

void disableChemistry ( )

inline

Disable changes in reactor composition due to chemical reactions.

Definition at line 69 of file Reactor.h.

void enableChemistry ( )

inline

Enable changes in reactor composition due to chemical reactions.

Definition at line 74 of file Reactor.h.

void setEnergy ( int eflag = 1 )

inline

Set the energy equation on or off.

Definition at line 79 of file Reactor.h.

bool energyEnabled ( ) const

inline

Returns true if solution of the energy equation is enabled.

Definition at line 88 of file Reactor.h.

virtual size_t neq ( )

inlinevirtual

Number of equations (state variables) for this reactor.

Definition at line 93 of file Reactor.h.

Referenced by ReactorNet::initialize().

void getInitialConditions	(	doublereal	t0,
		size_t	leny,
		doublereal *	y
	)

virtual

Called by ReactorNet to get the initial conditions.

Parameters

[in]	t0	Time at which initial conditions are determined
[in]	leny	Length of y (unused)
[out]	y	state vector representing the initial state of the reactor

Reimplemented in IdealGasConstPressureReactor, ConstPressureReactor, IdealGasReactor, and FlowReactor.

Definition at line 30 of file Reactor.cpp.

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

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 68 of file Reactor.cpp.

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

Referenced by ReactorNet::initialize().

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 206 of file Reactor.cpp.

References Reactor::applySensitivity(), AssertFinite, Reactor::evalSurfaces(), Reactor::evalWalls(), Kinetics::getNetProductionRates(), Cantera::int2str(), 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().

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 122 of file Reactor.cpp.

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

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 128 of file Reactor.cpp.

References AssertFinite, ThermoPhase::cv_mass(), ThermoPhase::enthalpy_mass(), Cantera::fp2str(), Cantera::int2str(), ThermoPhase::intEnergy_mass(), Reactor::m_mass, ReactorBase::m_nsp, ThermoPhase::pressure(), Phase::saveState(), Phase::setDensity(), Phase::setMassFractions_NoNorm(), Phase::setState_TR(), ReactorBase::temperature(), and Reactor::updateSurfaceState().

size_t nSensParams ( )

virtual

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

Definition at line 107 of file Reactor.cpp.

References Cantera::npos.

Referenced by FlowReactor::evalEqs(), and ReactorNet::initialize().

void addSensitivityReaction ( size_t rxn )

virtual

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

Definition at line 329 of file Reactor.cpp.

References Cantera::int2str(), Reactor::m_kin, ReactorBase::name(), ReactorBase::network(), Kinetics::nReactions(), Kinetics::reactionString(), and ReactorNet::registerSensitivityReaction().

std::vector< std::pair< void *, int > > getSensitivityOrder ( ) const

Return a vector specifying the ordering of objects to use when determining sensitivity parameter indices.

Used to construct ReactorNet::m_sensOrder.

Returns: A vector of pairs where the first element of each pair is a pointer to either a Reactor object or a Wall object and the second element is either 0 (in the case of a Reactor) or in the case of a Wall indicates that the sensitivity parameters are associated with surface chemistry on the left (0) or right (1) side of the wall.

Definition at line 341 of file Reactor.cpp.

Referenced by ReactorNet::initialize().

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 "m", "V", "T", the name of a homogeneous phase species, or the name of a surface species.

Reimplemented in FlowReactor, IdealGasConstPressureReactor, ConstPressureReactor, and IdealGasReactor.

Definition at line 379 of file Reactor.cpp.

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

void applySensitivity ( double * params )

protectedvirtual

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

Definition at line 395 of file Reactor.cpp.

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

Referenced by Reactor::evalEqs().

void resetSensitivity ( double * params )

protectedvirtual

Reset the reaction rate multipliers.

Definition at line 415 of file Reactor.cpp.

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

Referenced by Reactor::evalEqs().

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 353 of file Reactor.cpp.

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

Referenced by Reactor::componentIndex().

void evalWalls ( double t )

protectedvirtual

Evaluate terms related to Walls Calculates m_vdot and m_Q based on wall movement and heat transfer.

Parameters