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
	Reactor ()
	Default constructor.

virtual	~Reactor ()
	Destructor.

virtual int	type () const

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

void	setKineticsMgr (Kinetics &kin)

void	disableChemistry ()

void	enableChemistry ()

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

virtual size_t	neq ()

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

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

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

virtual void	updateState (doublereal *y)
	Set the mixture to a state consistent with solution vector y.

virtual size_t	nSensParams ()

virtual void	addSensitivityReaction (size_t rxn)

virtual std::string	sensParamID (int p)

virtual size_t	componentIndex (std::string nm) const

std::string	name () const

void	setName (std::string name)

void	resetState ()

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

const thermo_t &	contents () const

doublereal	residenceTime ()

int	error (std::string msg) const

Methods to set up a simulation.
void	setInitialVolume (doublereal vol)
	Set the initial reactor volume.

void	setInitialTime (doublereal time)
	Set initial time.

void	setThermoMgr (thermo_t &thermo)
	Specify the mixture contained in the reactor.

void	addInlet (FlowDevice &inlet)

void	addOutlet (FlowDevice &outlet)

FlowDevice &	inlet (size_t n=0)

FlowDevice &	outlet (size_t n=0)

size_t	nInlets ()

size_t	nOutlets ()

size_t	nWalls ()

void	addWall (Wall &w, int lr)

Wall &	wall (size_t n)

virtual void	advance (doublereal time)
	Advance the state of the reactor in time.

virtual double	step (doublereal time)

virtual void	start ()

Solution components.
The values returned are those after the last call to advance or step.
doublereal	time () const
	the current time (s).

doublereal	volume () const
	Returns the current volume of the reactor.

doublereal	density () const

doublereal	temperature () const

doublereal	enthalpy_mass () const

doublereal	intEnergy_mass () const

doublereal	pressure () const

doublereal	mass () const

const doublereal *	massFractions () const

doublereal	massFraction (size_t k) const

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

doublereal	m_temp_atol
	Tolerance on the temperature.

doublereal	m_maxstep

doublereal	m_vdot

doublereal	m_Q

vector_fp	m_atol

doublereal	m_rtol

vector_fp	m_work

vector_fp	m_sdot

bool	m_chem

bool	m_energy

size_t	m_nv

size_t	m_nsens

std::vector< size_t >	m_pnum

std::vector< std::string >	m_pname

std::vector< size_t >	m_nsens_wall

vector_fp	m_mult_save

size_t	m_nsp
	Number of homogeneous species in the mixture.

thermo_t *	m_thermo

doublereal	m_time

doublereal	m_vol

doublereal	m_vol0

bool	m_init

size_t	m_nInlets

size_t	m_nOutlets

bool	m_open

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

size_t	m_nwalls

std::string	m_name

double	m_rho0

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 and overloading method getParams. 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)

class Reactor inherits from both ReactorBase and FuncEval. ReactorBase provides the basic reactor-like methods that FlowDevice instances can access to determine their mass flow rate. Class FuncEval is the class used to define a system of ODE's to be integrated.

Definition at line 49 of file Reactor.h.

Constructor & Destructor Documentation

Reactor ( )

Default constructor.

Definition at line 20 of file Reactor.cpp.

virtual ~Reactor ( )

inlinevirtual

Destructor.

Deletes the integrator.

Definition at line 60 of file Reactor.h.

Member Function Documentation

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 72 of file Reactor.h.

References ReactorBase::setThermoMgr().

void setEnergy ( int eflag = 1 )

inline

Set the energy equation on or off.

Definition at line 92 of file Reactor.h.

void initialize ( doublereal t0 = 0.0 )

virtual

Initialize the reactor.

Must be called after specifying the (and if necessary the inlet mixture) and before calling advance.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, and FlowReactor.

Definition at line 76 of file Reactor.cpp.

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

void updateState ( doublereal * y )

virtual

Set the mixture to a state consistent with solution vector y.

Reimplemented in ConstPressureReactor, and FlowReactor.

Definition at line 126 of file Reactor.cpp.

References ThermoPhase::enthalpy_mass(), ThermoPhase::intEnergy_mass(), ReactorBase::m_nsp, Phase::nSpecies(), ThermoPhase::pressure(), Phase::saveState(), Phase::setDensity(), Phase::setMassFractions(), ThermoPhase::setState_UV(), Phase::setTemperature(), and Phase::temperature().

void setInitialVolume ( doublereal vol )

inlineinherited

Set the initial reactor volume.

By default, the volume is 1.0 m^3.

Definition at line 56 of file ReactorBase.h.

void setInitialTime ( doublereal time )

inlineinherited

Set initial time.

Default = 0.0 s. Restarts integration from this time using the current mixture state as the initial condition.

Definition at line 66 of file ReactorBase.h.

References ReactorBase::time().

void setThermoMgr ( thermo_t & thermo )

inherited

Specify the mixture contained in the reactor.

Note that a pointer to this substance is stored, and as the integration proceeds, the state of the substance is modified.

Definition at line 40 of file ReactorBase.cpp.

References ThermoPhase::enthalpy_mass(), ThermoPhase::intEnergy_mass(), ReactorBase::m_nsp, Phase::nSpecies(), ThermoPhase::pressure(), and Phase::saveState().

Referenced by Reactor::insert().

virtual void advance ( doublereal time )

inlinevirtualinherited

Advance the state of the reactor in time.

Parameters

time	Time to advance to (s). Note that this method changes the state of the mixture object.

Definition at line 111 of file ReactorBase.h.

thermo_t& contents ( )

inlineinherited

return a reference to the contents.

Definition at line 125 of file ReactorBase.h.

doublereal time ( ) const

inlineinherited

the current time (s).

Definition at line 144 of file ReactorBase.h.

Referenced by ReactorBase::setInitialTime().

doublereal volume ( ) const

inlineinherited

Returns the current volume of the reactor.

Returns: Return the volume in m**3

Definition at line 153 of file ReactorBase.h.

Member Data Documentation

Kinetics* m_kin

protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 130 of file Reactor.h.

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

doublereal m_temp_atol

protected

Tolerance on the temperature.

Definition at line 133 of file Reactor.h.

size_t m_nsp

protectedinherited

Number of homogeneous species in the mixture.

Definition at line 191 of file ReactorBase.h.

Referenced by FlowReactor::initialize(), ConstPressureReactor::initialize(), Reactor::initialize(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

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

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation