Cantera  2.2.1
Reactor Class Reference

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

#include <Reactor.h>

Inheritance diagram for Reactor:
[legend]
Collaboration diagram for Reactor:
[legend]

## 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_tcontents ()
return a reference to the contents. More...

const thermo_tcontents () 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...

ReactorNetnetwork ()
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...

FlowDeviceinlet (size_t n=0)
Return a reference to the n-th inlet FlowDevice connected to this reactor. More...

FlowDeviceoutlet (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...

Wallwall (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

Kineticsm_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_tm_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

ReactorNetm_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.

 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.

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.

 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.

 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.

 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
 t the current time

Definition at line 281 of file Reactor.cpp.

References Reactor::m_Q, and Reactor::m_vdot.

Referenced by Reactor::evalEqs().

 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 292 of file Reactor.cpp.

Referenced by Reactor::evalEqs().

 void updateSurfaceState ( double * y )
protectedvirtual

Update the state of SurfPhase objects attached to this reactor.

Definition at line 194 of file Reactor.cpp.

References Phase::nSpecies().

 void getSurfaceInitialConditions ( double * y )
protectedvirtual

Get initial conditions for SurfPhase objects attached to this reactor.

Definition at line 56 of file Reactor.cpp.

References Phase::nSpecies().

Referenced by Reactor::getInitialConditions().

## Member Data Documentation

 Kinetics* m_kin
protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 181 of file Reactor.h.

 doublereal m_vdot
protected

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

Definition at line 183 of file Reactor.h.

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

 doublereal m_Q
protected

net heat transfer through walls [W]

Definition at line 184 of file Reactor.h.

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

 doublereal m_mass
protected

total mass

Definition at line 185 of file Reactor.h.

 vector_fp m_sdot
protected

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

Definition at line 189 of file Reactor.h.

Referenced by Reactor::evalEqs(), Reactor::evalSurfaces(), and Reactor::initialize().

 vector_fp m_wdot
protected

Species net molar production rates.

Definition at line 191 of file Reactor.h.

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

 vector_fp m_uk
protected

Species molar internal energies.

Definition at line 192 of file Reactor.h.

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