Cantera 2.6.0

Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
Reactor Class Reference
Zero-dimensional reactor networks

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

`#include <Reactor.h>`

Inheritance diagram for Reactor:
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Collaboration diagram for Reactor:
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## Public Member Functions
virtual std::string | typeStr () const
| String indicating the reactor model implemented. More...
virtual std::string | type () const
| String indicating the reactor model implemented. More...
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...
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...
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 (double t, double *y, double *ydot, double *params)
virtual void | eval (double t, double *LHS, double *RHS)
| Evaluate the reactor governing equations. More...
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 component name nm More...
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...
Public Member Functions inherited from ReactorBase
| ReactorBase (const std::string &name="(none)")
| ReactorBase (const ReactorBase &)=delete
ReactorBase & | operator= (const ReactorBase &)=delete
virtual std::string | typeStr () const
| String indicating the reactor model implemented. More...
virtual std::string | type () const
| String indicating the reactor model implemented. More...
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...
virtual void | syncState ()
| Set the state of the reactor to correspond to the state of the associated ThermoPhase object. More...
ThermoPhase & | contents ()
| return a reference to the contents. More...
const ThermoPhase & | 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 (ThermoPhase &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...
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 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 void | evalSurfaces (double *LHS, double *RHS, double *sdot)
| 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...
double | m_Q
| net heat transfer out of the reactor, through walls [W] More...
double | m_Qdot
| net heat transfer into the reactor, 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_nv_surf
vector_fp | m_advancelimits
| !< Number of variables associated with reactor surfaces More...
std::vector< SensitivityParameter > | m_sensParams
Protected Attributes inherited from ReactorBase
size_t | m_nsp
| Number of homogeneous species in the mixture. More...
ThermoPhase * | m_thermo
double | m_vol
| Current volume of the reactor [m^3]. More...
double | m_enthalpy
| Current specific enthalpy of the reactor [J/kg]. More...
double | m_intEnergy
| Current internal energy of the reactor [J/kg]. More...
double | m_pressure
| Current pressure in the reactor [Pa]. More...
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
| Vector of length nWalls(), indicating whether this reactor is on the left (0) or right (1) of each wall. More...
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 40 of file Reactor.h.

## Constructor & Destructor Documentation

## ◆ Reactor()

Reactor | ( |  | ) |

Definition at line 23 of file Reactor.cpp.

## Member Function Documentation

## ◆ typeStr()

virtual std::string typeStr | ( |  | ) | const
| inline virtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Deprecated:
  To be removed after Cantera 2.6. Use type() instead.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 45 of file Reactor.h.

References Cantera::warn_deprecated().

## ◆ type()

virtual std::string type | ( |  | ) | const
| inline virtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Reimplemented from ReactorBase.

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 51 of file Reactor.h.

## ◆ insert() [1/2]

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 60 of file Reactor.h.

## ◆ insert() [2/2]

void insert | ( | shared_ptr< Solution > | sol | ) |

Definition at line 34 of file Reactor.cpp.

## ◆ setKineticsMgr()

void setKineticsMgr | ( | Kinetics & | kin | ) |
| virtual

Specify chemical kinetics governing the reactor.

Reimplemented from ReactorBase.

Definition at line 39 of file Reactor.cpp.

## ◆ setChemistry()

void setChemistry | ( | bool | cflag = `true` | ) |
| inline virtual

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

Reimplemented from ReactorBase.

Definition at line 69 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 74 of file Reactor.h.

## ◆ setEnergy()

void setEnergy | ( | int | eflag = `1` | ) |
| inline virtual

Set the energy equation on or off.

Reimplemented from ReactorBase.

Definition at line 78 of file Reactor.h.

## ◆ energyEnabled()

bool energyEnabled | ( |  | ) | const
| inline

Returns `true` if solution of the energy equation is enabled.

Definition at line 87 of file Reactor.h.

## ◆ neq()

size_t neq | ( |  | ) |
| inline

Number of equations (state variables) for this reactor.

Definition at line 92 of file Reactor.h.

References Reactor::initialize().

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

Definition at line 49 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 ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 84 of file Reactor.cpp.

References WallBase::initialize().

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

## ◆ evalEqs()

virtual void evalEqs | ( | double | t,
|  | double * | y,
|  | double * | ydot,
|  | double * | params
| ) |  |
| inline 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()

Deprecated:
  Replaced by eval(double t, double* LHS, double* RHS). To be removed after Cantera 2.6.

Definition at line 116 of file Reactor.h.

## ◆ eval()

void eval | ( | double | t,
|  | double * | LHS,
|  | double * | RHS
| ) |  |
| virtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters

  [in] | t | time.
  [out] | LHS | pointer to start of vector of left-hand side coefficients for governing equations, length m_nv, default values 1
  [out] | RHS | pointer to start of vector of right-hand side coefficients for governing equations, length m_nv, default values 0

Reimplemented in ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 203 of file Reactor.cpp.

References Cantera::dot().

## ◆ 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 121 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 ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 127 of file Reactor.cpp.

## ◆ nSensParams()

size_t nSensParams | ( |  | ) |
| virtual

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

Definition at line 112 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 312 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 325 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 ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 362 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 ConstPressureReactor, IdealGasConstPressureReactor, and IdealGasReactor.

Definition at line 378 of file Reactor.cpp.

Referenced by IdealGasReactor::componentName().

## ◆ 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 447 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 161 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 462 of file Reactor.cpp.

## ◆ setAdvanceLimit()

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

Set individual step size limit for component name nm

Parameters

  nm | component name
  limit | value for step size limit

Definition at line 473 of file Reactor.cpp.

References Cantera::npos.

## ◆ applySensitivity()

void applySensitivity | ( | double * | params | ) |
| virtual

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

Definition at line 404 of file Reactor.cpp.

## ◆ resetSensitivity()

void resetSensitivity | ( | double * | params | ) |
| virtual

Reset the reaction rate multipliers.

Definition at line 426 of file Reactor.cpp.

## ◆ speciesIndex()

size_t speciesIndex | ( | const std::string & | nm | ) | const
| protected virtual

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 340 of file Reactor.cpp.

References Cantera::npos.

Referenced by ConstPressureReactor::componentIndex(), IdealGasConstPressureReactor::componentIndex(), and IdealGasReactor::componentIndex().

## ◆ evalWalls()

void evalWalls | ( | double | t | ) |
| protected virtual

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 267 of file Reactor.cpp.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

## ◆ evalSurfaces()

void evalSurfaces | ( | double * | LHS,
|  | double * | RHS,
|  | double * | sdot
| ) |  |
| protected virtual

Evaluate terms related to surface reactions.

Parameters

  [out] | LHS | Multiplicative factor on the left hand side of ODE for surface species coverages
  [out] | RHS | Right hand side of ODE for surface species coverages
  [out] | sdot | array of production rates of bulk phase species on surfaces [kmol/s]

Definition at line 279 of file Reactor.cpp.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

## ◆ updateSurfaceState()

void updateSurfaceState | ( | double * | y | ) |
| protected virtual

Update the state of SurfPhase objects attached to this reactor.

Definition at line 175 of file Reactor.cpp.

Referenced by ConstPressureReactor::updateState(), IdealGasConstPressureReactor::updateState(), and IdealGasReactor::updateState().

## ◆ updateConnected()

void updateConnected | ( | bool | updatePressure | ) |
| protected virtual

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 184 of file Reactor.cpp.

Referenced by ConstPressureReactor::updateState(), IdealGasConstPressureReactor::updateState(), and IdealGasReactor::updateState().

## ◆ getSurfaceInitialConditions()

void getSurfaceInitialConditions | ( | double * | y | ) |
| protected virtual

Get initial conditions for SurfPhase objects attached to this reactor.

Definition at line 75 of file Reactor.cpp.

Referenced by ConstPressureReactor::getState(), IdealGasConstPressureReactor::getState(), and IdealGasReactor::getState().

## Member Data Documentation

## ◆ m_kin

Kinetics* m_kin
| protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 216 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

## ◆ m_vdot

doublereal m_vdot
| protected

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

Definition at line 218 of file Reactor.h.

Referenced by IdealGasReactor::eval().

## ◆ m_Q

double m_Q
| protected

net heat transfer out of the reactor, through walls [W]

Deprecated:
  To be removed after Cantera 2.6. Replaced with m_Qdot, which has the opposite sign convention.

Definition at line 223 of file Reactor.h.

## ◆ m_Qdot

double m_Qdot
| protected

net heat transfer into the reactor, through walls [W]

Definition at line 225 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

## ◆ m_mass

doublereal m_mass
| protected

total mass

Definition at line 227 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), IdealGasReactor::eval(), IdealGasReactor::getState(), ConstPressureReactor::updateState(), IdealGasConstPressureReactor::updateState(), and IdealGasReactor::updateState().

## ◆ m_work

vector_fp m_work
| protected

Definition at line 228 of file Reactor.h.

## ◆ m_sdot

vector_fp m_sdot
| protected

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

Definition at line 231 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

## ◆ m_wdot

vector_fp m_wdot
| protected

Species net molar production rates.

Definition at line 233 of file Reactor.h.

Referenced by ConstPressureReactor::eval(), IdealGasConstPressureReactor::eval(), and IdealGasReactor::eval().

## ◆ m_uk

vector_fp m_uk
| protected

Species molar internal energies.

Definition at line 234 of file Reactor.h.

## ◆ m_chem

bool m_chem
| protected

Definition at line 235 of file Reactor.h.

## ◆ m_energy

bool m_energy
| protected

Definition at line 236 of file Reactor.h.

## ◆ m_nv

size_t m_nv
| protected

Definition at line 237 of file Reactor.h.

## ◆ m_nv_surf

size_t m_nv_surf
| protected

Definition at line 238 of file Reactor.h.

## ◆ m_advancelimits

vector_fp m_advancelimits
| protected

!< Number of variables associated with reactor surfaces

Advance step limit

Definition at line 240 of file Reactor.h.

Referenced by Reactor::hasAdvanceLimits().

## ◆ m_sensParams

std::vector<SensitivityParameter> m_sensParams
| protected

Definition at line 243 of file Reactor.h.

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

- Reactor.h
- Reactor.cpp