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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
Reactor Class Reference
Zero-Dimensional Reactor Networks » Reactors

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

`#include <Reactor.h>`

Inheritance diagram for Reactor:
[legend]

## 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 43 of file Reactor.h.

## Public Member Functions
string | type () const override
| String indicating the reactor model implemented.
virtual bool | isOde () const
| Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.
virtual bool | timeIsIndependent () const
| Indicates whether the governing equations for this reactor are functions of time or a spatial variable.
template<class G >
void | insert (G &contents)
| Insert something into the reactor.
void | insert (shared_ptr< Solution > sol)
void | setKineticsMgr (Kinetics &kin) override
| Specify chemical kinetics governing the reactor.
void | setChemistry (bool cflag=true) override
| Enable or disable changes in reactor composition due to chemical reactions.
bool | chemistryEnabled () const
| Returns `true` if changes in the reactor composition due to chemical reactions are enabled.
void | setEnergy (int eflag=1) override
| Set the energy equation on or off.
bool | energyEnabled () const
| Returns `true` if solution of the energy equation is enabled.
size_t | neq ()
| Number of equations (state variables) for this reactor.
virtual void | getState (double *y)
| Get the the current state of the reactor.
virtual void | getStateDae (double *y, double *ydot)
| Get the current state and derivative vector of the reactor for a DAE solver.
void | initialize (double t0=0.0) override
| Initialize the reactor.
virtual void | eval (double t, double *LHS, double *RHS)
| Evaluate the reactor governing equations.
virtual void | evalDae (double t, double *y, double *ydot, double *residual)
| Evaluate the reactor governing equations.
virtual void | getConstraints (double *constraints)
| Given a vector of length neq(), mark which variables should be considered algebraic constraints.
void | syncState () override
| Set the state of the reactor to correspond to the state of the associated ThermoPhase object.
virtual void | updateState (double *y)
| Set the state of the reactor to correspond to the state vector y.
virtual size_t | nSensParams () const
| Number of sensitivity parameters associated with this reactor (including walls)
virtual void | addSensitivityReaction (size_t rxn)
| Add a sensitivity parameter associated with the reaction number rxn (in the homogeneous phase).
virtual void | addSensitivitySpeciesEnthalpy (size_t k)
| Add a sensitivity parameter associated with the enthalpy formation of species k (in the homogeneous phase)
virtual size_t | componentIndex (const string &nm) const
| Return the index in the solution vector for this reactor of the component named nm.
virtual string | componentName (size_t k)
| Return the name of the solution component with index i.
void | setAdvanceLimits (const double *limits)
| Set absolute step size limits during advance.
bool | hasAdvanceLimits () const
| Check whether Reactor object uses advance limits.
bool | getAdvanceLimits (double *limits) const
| Retrieve absolute step size limits during advance.
void | setAdvanceLimit (const string &nm, const double limit)
| Set individual step size limit for component name nm
virtual Eigen::SparseMatrix< double > | jacobian ()
| Calculate the Jacobian of a specific Reactor specialization.
Eigen::SparseMatrix< double > | finiteDifferenceJacobian ()
| Calculate the reactor-specific Jacobian using a finite difference method.
virtual void | setDerivativeSettings (AnyMap &settings)
| Use this to set the kinetics objects derivative settings.
virtual void | applySensitivity (double *params)
| Set reaction rate multipliers based on the sensitivity variables in params.
virtual void | resetSensitivity (double *params)
| Reset the reaction rate multipliers.
virtual bool | preconditionerSupported () const
| Return a false if preconditioning is not supported or true otherwise.
Public Member Functions inherited from ReactorBase
| ReactorBase (const string &name="(none)")
| ReactorBase (const ReactorBase &)=delete
ReactorBase & | operator= (const ReactorBase &)=delete
string | name () const
| Return the name of this reactor.
void | setName (const string &name)
| Set the name of this reactor.
void | restoreState ()
| Set the state of the Phase object associated with this reactor to the reactor's current state.
ThermoPhase & | contents ()
| return a reference to the contents.
const ThermoPhase & | contents () const
double | 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.
ReactorNet & | network ()
| The ReactorNet that this reactor belongs to.
void | setNetwork (ReactorNet *net)
| Set the ReactorNet that this reactor belongs to.
void | setInitialVolume (double vol)
| Set the initial reactor volume. By default, the volume is 1.0 m^3.
virtual void | setThermoMgr (ThermoPhase &thermo)
| Specify the mixture contained in the reactor.
void | addInlet (FlowDevice &inlet)
| Connect an inlet FlowDevice to this reactor.
void | addOutlet (FlowDevice &outlet)
| Connect an outlet FlowDevice to this reactor.
FlowDevice & | inlet (size_t n=0)
| Return a reference to the n-th inlet FlowDevice connected to this reactor.
FlowDevice & | outlet (size_t n=0)
| Return a reference to the n-th outlet FlowDevice connected to this reactor.
size_t | nInlets ()
| Return the number of inlet FlowDevice objects connected to this reactor.
size_t | nOutlets ()
| Return the number of outlet FlowDevice objects connected to this reactor.
size_t | nWalls ()
| Return the number of Wall objects connected to this reactor.
void | addWall (WallBase &w, int lr)
| Insert a Wall between this reactor and another reactor.
WallBase & | wall (size_t n)
| Return a reference to the n-th Wall connected to this reactor.
virtual void | addSurface (ReactorSurface *surf)
ReactorSurface * | surface (size_t n)
| Return a reference to the n-th ReactorSurface connected to this reactor.
virtual size_t | nSurfs ()
| Return the number of surfaces in a reactor.
double | volume () const
| Returns the current volume (m^3) of the reactor.
double | density () const
| Returns the current density (kg/m^3) of the reactor's contents.
double | temperature () const
| Returns the current temperature (K) of the reactor's contents.
double | enthalpy_mass () const
| Returns the current enthalpy (J/kg) of the reactor's contents.
double | intEnergy_mass () const
| Returns the current internal energy (J/kg) of the reactor's contents.
double | pressure () const
| Returns the current pressure (Pa) of the reactor.
double | mass () const
| Returns the mass (kg) of the reactor's contents.
const double * | massFractions () const
| Return the vector of species mass fractions.
double | massFraction (size_t k) const
| Return the mass fraction of the k-th species.

## Protected Member Functions
virtual size_t | speciesIndex (const 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.
virtual void | evalWalls (double t)
| Evaluate terms related to Walls.
virtual void | evalSurfaces (double *LHS, double *RHS, double *sdot)
| Evaluate terms related to surface reactions.
virtual void | evalSurfaces (double *RHS, double *sdot)
virtual void | updateSurfaceState (double *y)
| Update the state of SurfPhase objects attached to this reactor.
virtual void | updateConnected (bool updatePressure)
| Update the state information needed by connected reactors, flow devices, and reactor walls.
virtual void | getSurfaceInitialConditions (double *y)
| Get initial conditions for SurfPhase objects attached to this reactor.

## Protected Attributes
Kinetics * | m_kin = nullptr
| Pointer to the homogeneous Kinetics object that handles the reactions.
double | m_vdot = 0.0
| net rate of volume change from moving walls [m^3/s]
double | m_Qdot = 0.0
| net heat transfer into the reactor, through walls [W]
double | m_mass = 0.0
| total mass
vector< double > | m_work
vector< double > | m_sdot
| Production rates of gas phase species on surfaces [kmol/s].
vector< double > | m_wdot
| Species net molar production rates.
vector< double > | m_uk
| Species molar internal energies.
bool | m_chem = false
bool | m_energy = true
size_t | m_nv = 0
size_t | m_nv_surf
vector< double > | m_advancelimits
| !< Number of variables associated with reactor surfaces
vector< SensitivityParameter > | m_sensParams
vector< Eigen::Triplet< double > > | m_jac_trips
| Vector of triplets representing the jacobian.
Protected Attributes inherited from ReactorBase
size_t | m_nsp = 0
| Number of homogeneous species in the mixture.
ThermoPhase * | m_thermo = nullptr
double | m_vol = 1.0
| Current volume of the reactor [m^3].
double | m_enthalpy = 0.0
| Current specific enthalpy of the reactor [J/kg].
double | m_intEnergy = 0.0
| Current internal energy of the reactor [J/kg].
double | m_pressure = 0.0
| Current pressure in the reactor [Pa].
vector< double > | m_state
vector< FlowDevice * > | m_inlet
vector< FlowDevice * > | m_outlet
vector< WallBase * > | m_wall
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.
string | m_name
ReactorNet * | m_net = nullptr
| The ReactorNet that this reactor is part of.

## Member Function Documentation

## ◆ type()

string type | ( |  | ) | const
| inline override virtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Reimplemented from ReactorBase.

Definition at line 48 of file Reactor.h.

## ◆ isOde()

virtual bool isOde | ( |  | ) | const
| inline virtual

Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.

In the first case, this class implements the eval() method. In the second case, this class implements the evalDae() method.

Reimplemented in FlowReactor.

Definition at line 55 of file Reactor.h.

## ◆ timeIsIndependent()

virtual bool timeIsIndependent | ( |  | ) | const
| inline virtual

Indicates whether the governing equations for this reactor are functions of time or a spatial variable.

All reactors in a network must have the same value.

Reimplemented in FlowReactor.

Definition at line 61 of file Reactor.h.

## ◆ insert() [1/2]

template<class G >

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 70 of file Reactor.h.

## ◆ insert() [2/2]

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

Definition at line 25 of file Reactor.cpp.

## ◆ setKineticsMgr()

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

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

Reimplemented from ReactorBase.

Definition at line 79 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 85 of file Reactor.h.

## ◆ setEnergy()

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

Set the energy equation on or off.

Reimplemented from ReactorBase.

Definition at line 89 of file Reactor.h.

## ◆ energyEnabled()

bool energyEnabled | ( |  | ) | const
| inline

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

Definition at line 98 of file Reactor.h.

## ◆ neq()

size_t neq | ( |  | ) |
| inline

Number of equations (state variables) for this reactor.

Definition at line 103 of file Reactor.h.

## ◆ getState()

void getState | ( | double * | y | ) |
| virtual

Get the the current state of the reactor.

Parameters

  [out] | y | state vector representing the initial state of the reactor

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, and MoleReactor.

Definition at line 49 of file Reactor.cpp.

## ◆ getStateDae()

virtual void getStateDae | ( | double * | y,
|  | double * | ydot
| ) |  |
| inline virtual

Get the current state and derivative vector of the reactor for a DAE solver.

Parameters

  [out] | y | state vector representing the initial state of the reactor
  [out] | ydot | state vector representing the initial derivatives of the reactor

Reimplemented in FlowReactor.

Definition at line 122 of file Reactor.h.

## ◆ initialize()

void initialize | ( | double | t0 = `0.0` | ) |
| override virtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 84 of file Reactor.cpp.

## ◆ 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 ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, and MoleReactor.

Definition at line 211 of file Reactor.cpp.

## ◆ evalDae()

virtual void evalDae | ( | double | t,
|  | double * | y,
|  | double * | ydot,
|  | double * | residual
| ) |  |
| inline virtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters

  [in] | t | time.
  [in] | y | solution vector, length neq()
  [in] | ydot | rate of change of solution vector, length neq()
  [out] | residual | residuals vector, length neq()

Reimplemented in FlowReactor.

Definition at line 143 of file Reactor.h.

## ◆ getConstraints()

virtual void getConstraints | ( | double * | constraints | ) |
| inline virtual

Given a vector of length neq(), mark which variables should be considered algebraic constraints.

Reimplemented in FlowReactor.

Definition at line 149 of file Reactor.h.

## ◆ syncState()

void syncState | ( |  | ) |
| override 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 | ( | double * | y | ) |
| virtual

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

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, and MoleReactor.

Definition at line 127 of file Reactor.cpp.

## ◆ nSensParams()

size_t nSensParams | ( |  | ) | const
| 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 402 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 415 of file Reactor.cpp.

## ◆ componentIndex()

size_t componentIndex | ( | const 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 ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, and MoleReactor.

Definition at line 452 of file Reactor.cpp.

## ◆ componentName()

string componentName | ( | size_t | k | ) |
| virtual

Return the name of the solution component with index i.

See also
  componentIndex()

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, and MoleReactor.

Definition at line 468 of file Reactor.cpp.

## ◆ 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 537 of file Reactor.cpp.

## ◆ hasAdvanceLimits()

bool hasAdvanceLimits | ( |  | ) | const
| inline

Check whether Reactor object uses advance limits.

Returns
  True if at least one limit is set, False otherwise

Definition at line 186 of file Reactor.h.

## ◆ getAdvanceLimits()

bool getAdvanceLimits | ( | double * | limits | ) | const

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 552 of file Reactor.cpp.

## ◆ setAdvanceLimit()

void setAdvanceLimit | ( | const 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 563 of file Reactor.cpp.

## ◆ finiteDifferenceJacobian()

Eigen::SparseMatrix< double > finiteDifferenceJacobian | ( |  | ) |

Calculate the reactor-specific Jacobian using a finite difference method.

This method is used only for informational purposes. Jacobian calculations for the full reactor system are handled internally by CVODES.

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Definition at line 318 of file Reactor.cpp.

## ◆ setDerivativeSettings()

void setDerivativeSettings | ( | AnyMap & | settings | ) |
| virtual

Use this to set the kinetics objects derivative settings.

Definition at line 30 of file Reactor.cpp.

## ◆ applySensitivity()

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

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

Definition at line 494 of file Reactor.cpp.

## ◆ resetSensitivity()

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

Reset the reaction rate multipliers.

Definition at line 516 of file Reactor.cpp.

## ◆ preconditionerSupported()

virtual bool preconditionerSupported | ( |  | ) | const
| inline virtual

Return a false if preconditioning is not supported or true otherwise.

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Since
  New in Cantera 3.0

Reimplemented in IdealGasConstPressureMoleReactor, and IdealGasMoleReactor.

Definition at line 238 of file Reactor.h.

## ◆ speciesIndex()

size_t speciesIndex | ( | const 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 430 of file Reactor.cpp.

## ◆ evalWalls()

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

Evaluate terms related to Walls.

Calculates m_vdot and m_Qdot based on wall movement and heat transfer.

Parameters

  t | the current time

Definition at line 275 of file Reactor.cpp.

## ◆ evalSurfaces() [1/2]

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]

Reimplemented in MoleReactor.

Definition at line 287 of file Reactor.cpp.

## ◆ evalSurfaces() [2/2]

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

Definition at line 371 of file Reactor.cpp.

## ◆ updateSurfaceState()

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

Update the state of SurfPhase objects attached to this reactor.

Reimplemented in FlowReactor, and MoleReactor.

Definition at line 175 of file Reactor.cpp.

## ◆ updateConnected()

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

Update the state information needed by connected reactors, flow devices, and reactor walls.

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.

## ◆ getSurfaceInitialConditions()

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

Get initial conditions for SurfPhase objects attached to this reactor.

Reimplemented in MoleReactor.

Definition at line 75 of file Reactor.cpp.

## Member Data Documentation

## ◆ m_kin

Kinetics* m_kin = nullptr
| protected

Pointer to the homogeneous Kinetics object that handles the reactions.

Definition at line 277 of file Reactor.h.

## ◆ m_vdot

double m_vdot = 0.0
| protected

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

Definition at line 279 of file Reactor.h.

## ◆ m_Qdot

double m_Qdot = 0.0
| protected

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

Definition at line 281 of file Reactor.h.

## ◆ m_mass

double m_mass = 0.0
| protected

total mass

Definition at line 283 of file Reactor.h.

## ◆ m_work

vector<double> m_work
| protected

Definition at line 284 of file Reactor.h.

## ◆ m_sdot

vector<double> m_sdot
| protected

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

Definition at line 287 of file Reactor.h.

## ◆ m_wdot

vector<double> m_wdot
| protected

Species net molar production rates.

Definition at line 289 of file Reactor.h.

## ◆ m_uk

vector<double> m_uk
| protected

Species molar internal energies.

Definition at line 290 of file Reactor.h.

## ◆ m_chem

bool m_chem = false
| protected

Definition at line 291 of file Reactor.h.

## ◆ m_energy

bool m_energy = true
| protected

Definition at line 292 of file Reactor.h.

## ◆ m_nv

size_t m_nv = 0
| protected

Definition at line 293 of file Reactor.h.

## ◆ m_nv_surf

size_t m_nv_surf
| protected

Definition at line 294 of file Reactor.h.

## ◆ m_advancelimits

vector<double> m_advancelimits
| protected

!< Number of variables associated with reactor surfaces

Advance step limit

Definition at line 296 of file Reactor.h.

## ◆ m_sensParams

vector<SensitivityParameter> m_sensParams
| protected

Definition at line 299 of file Reactor.h.

## ◆ m_jac_trips

vector<Eigen::Triplet<double> > m_jac_trips
| protected

Vector of triplets representing the jacobian.

Definition at line 302 of file Reactor.h.

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

- Reactor.h
- Reactor.cpp