Class IdealGasReactor is a class for stirred reactors that is specifically optimized for ideal gases. More...
#include <IdealGasReactor.h>
Class IdealGasReactor is a class for stirred reactors that is specifically optimized for ideal gases.
In this formulation, temperature replaces the total internal energy as a state variable.
Definition at line 20 of file IdealGasReactor.h.
Public Member Functions | |
string | type () const override |
String indicating the reactor model implemented. | |
void | getState (double *y) override |
Get the the current state of the reactor. | |
void | initialize (double t0=0.0) override |
Initialize the reactor. | |
void | eval (double t, double *LHS, double *RHS) override |
Evaluate the reactor governing equations. | |
vector< size_t > | steadyConstraints () const override |
Get the indices of equations that are algebraic constraints when solving the steady-state problem. | |
void | updateState (double *y) override |
Set the state of the reactor to correspond to the state vector y. | |
size_t | componentIndex (const string &nm) const override |
Return the index in the solution vector for this reactor of the component named nm. | |
string | componentName (size_t k) override |
Return the name of the solution component with index i. | |
double | upperBound (size_t k) const override |
Get the upper bound on the k-th component of the local state vector. | |
double | lowerBound (size_t k) const override |
Get the lower bound on the k-th component of the local state vector. | |
Reactor (shared_ptr< Solution > sol, const string &name="(none)") | |
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Reactor (shared_ptr< Solution > sol, const string &name="(none)") | |
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. | |
void | setInitialVolume (double vol) override |
Set the initial reactor volume. | |
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. | |
virtual vector< size_t > | steadyConstraints () const |
Get the indices of equations that are algebraic constraints when solving the steady-state problem. | |
virtual void | updateState (double *y) |
Set the state of the reactor to correspond to the state vector y. | |
size_t | nSensParams () const override |
Number of sensitivity parameters associated with this reactor. | |
void | addSensitivityReaction (size_t rxn) override |
Add a sensitivity parameter associated with the reaction number rxn | |
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. | |
virtual double | upperBound (size_t k) const |
Get the upper bound on the k-th component of the local state vector. | |
virtual double | lowerBound (size_t k) const |
Get the lower bound on the k-th component of the local state vector. | |
virtual void | resetBadValues (double *y) |
Reset physically or mathematically problematic values, such as negative species concentrations. | |
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. | |
ReactorBase (const string &name="(none)") | |
ReactorBase (shared_ptr< Solution > sol, const string &name="(none)") | |
Instantiate a ReactorBase object with Solution contents. | |
ReactorBase (const ReactorBase &)=delete | |
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ReactorBase (const string &name="(none)") | |
ReactorBase (shared_ptr< Solution > sol, const string &name="(none)") | |
Instantiate a ReactorBase object with Solution contents. | |
ReactorBase (const ReactorBase &)=delete | |
ReactorBase & | operator= (const ReactorBase &)=delete |
virtual string | type () const |
String indicating the reactor model implemented. | |
string | name () const |
Return the name of this reactor. | |
void | setName (const string &name) |
Set the name of this reactor. | |
bool | setDefaultName (map< string, int > &counts) |
Set the default name of a reactor. Returns false if it was previously set. | |
void | setSolution (shared_ptr< Solution > sol) |
Set the Solution specifying the ReactorBase content. | |
void | restoreState () |
Set the state of the Phase object associated with this reactor to the reactor's current state. | |
virtual void | syncState () |
Set the state of the reactor to the associated ThermoPhase object. | |
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. | |
virtual void | addSensitivityReaction (size_t rxn) |
Add a sensitivity parameter associated with the reaction number rxn | |
virtual size_t | nSensParams () const |
Number of sensitivity parameters associated with this reactor. | |
virtual void | addInlet (FlowDevice &inlet) |
Connect an inlet FlowDevice to this reactor. | |
virtual 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. | |
virtual 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) |
Add a ReactorSurface object to a Reactor object. | |
void | addSurface (shared_ptr< ReactorBase > surf) |
Add a ReactorSurface object to a Reactor object. | |
ReactorSurface * | surface (size_t n) |
Return a reference to the n-th ReactorSurface connected to this reactor. | |
virtual size_t | nSurfs () const |
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 | |
void | setThermo (ThermoPhase &thermo) override |
Specify the mixture contained in the reactor. | |
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void | setKinetics (Kinetics &kin) override |
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. | |
virtual void | setThermo (ThermoPhase &thermo) |
Specify the mixture contained in the reactor. | |
virtual void | setKinetics (Kinetics &kin) |
Specify the kinetics manager for the reactor. | |
Protected Attributes | |
vector< double > | m_uk |
Species molar internal energies. | |
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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] | |
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< Eigen::Triplet< double > > | m_jac_trips |
Vector of triplets representing the jacobian. | |
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size_t | m_nsp = 0 |
Number of homogeneous species in the mixture. | |
ThermoPhase * | m_thermo = nullptr |
double | m_vol = 0.0 |
Current volume of the reactor [m^3]. | |
double | m_mass = 0.0 |
Current mass of the reactor [kg]. | |
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 |
Reactor name. | |
bool | m_defaultNameSet = false |
true if default name has been previously set. | |
ReactorNet * | m_net = nullptr |
The ReactorNet that this reactor is part of. | |
shared_ptr< Solution > | m_solution |
Composite thermo/kinetics/transport handler. | |
vector< SensitivityParameter > | m_sensParams |
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inlineoverridevirtual |
String indicating the reactor model implemented.
Usually corresponds to the name of the derived class.
Reimplemented from ReactorBase.
Definition at line 25 of file IdealGasReactor.h.
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overridevirtual |
Get the the current state of the reactor.
[out] | y | state vector representing the initial state of the reactor |
Reimplemented from Reactor.
Definition at line 27 of file IdealGasReactor.cpp.
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overridevirtual |
Initialize the reactor.
Called automatically by ReactorNet::initialize.
Reimplemented from ReactorBase.
Definition at line 53 of file IdealGasReactor.cpp.
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overridevirtual |
Evaluate the reactor governing equations.
Called by ReactorNet::eval.
[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 from Reactor.
Definition at line 72 of file IdealGasReactor.cpp.
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overridevirtual |
Get the indices of equations that are algebraic constraints when solving the steady-state problem.
Reimplemented from Reactor.
Definition at line 138 of file IdealGasReactor.cpp.
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overridevirtual |
Set the state of the reactor to correspond to the state vector y.
Reimplemented from Reactor.
Definition at line 59 of file IdealGasReactor.cpp.
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overridevirtual |
Return the index in the solution vector for this reactor of the component named nm.
Possible values for nm are "mass", "volume", "temperature", the name of a homogeneous phase species, or the name of a surface species.
Reimplemented from Reactor.
Definition at line 153 of file IdealGasReactor.cpp.
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overridevirtual |
Return the name of the solution component with index i.
Reimplemented from Reactor.
Definition at line 169 of file IdealGasReactor.cpp.
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overridevirtual |
Get the upper bound on the k-th component of the local state vector.
Reimplemented from Reactor.
Definition at line 177 of file IdealGasReactor.cpp.
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overridevirtual |
Get the lower bound on the k-th component of the local state vector.
Reimplemented from Reactor.
Definition at line 186 of file IdealGasReactor.cpp.
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overrideprotectedvirtual |
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.
Reimplemented from ReactorBase.
Definition at line 16 of file IdealGasReactor.cpp.
Definition at line 49 of file Reactor.cpp.
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protected |
Species molar internal energies.
Definition at line 49 of file IdealGasReactor.h.