Class IdealGasReactor is a class for stirred reactors that is specifically optimized for ideal gases. More...

#include <IdealGasReactor.h>

Inheritance diagram for IdealGasReactor:

Detailed Description

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)")

Public Member Functions inherited from Reactor
	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

Public Member Functions inherited from ReactorBase
	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 Attributes
vector< double >	m_uk
	Species molar internal energies.

Protected Attributes inherited from Reactor
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.

Protected Attributes inherited from ReactorBase
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

Additional Inherited Members
Protected Member Functions inherited from Reactor
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.

Protected Member Functions inherited from ReactorBase
virtual void	setThermo (ThermoPhase &thermo)
	Specify the mixture contained in the reactor.

virtual void	setKinetics (Kinetics &kin)
	Specify the kinetics manager for the reactor.

Member Function Documentation

◆ type()

string type ( ) const

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.

◆ getState()

void getState ( double * y )

overridevirtual

Get the the current state of the reactor.

Parameters

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

Reimplemented from Reactor.

Definition at line 16 of file IdealGasReactor.cpp.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 42 of file IdealGasReactor.cpp.

◆ eval()

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

overridevirtual

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 from Reactor.

Definition at line 67 of file IdealGasReactor.cpp.

◆ steadyConstraints()

vector< size_t > steadyConstraints ( ) const

overridevirtual

Get the indices of equations that are algebraic constraints when solving the steady-state problem.

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

Since: New in Cantera 3.2.

Reimplemented from Reactor.

Definition at line 133 of file IdealGasReactor.cpp.

◆ updateState()

void updateState ( double * y )

overridevirtual

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

Reimplemented from Reactor.

Definition at line 54 of file IdealGasReactor.cpp.

◆ componentIndex()

size_t componentIndex ( const string & nm ) const

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 148 of file IdealGasReactor.cpp.

◆ componentName()

string componentName ( size_t k )

overridevirtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented from Reactor.

Definition at line 164 of file IdealGasReactor.cpp.

◆ upperBound()

double upperBound ( size_t k ) const

overridevirtual

Get the upper bound on the k-th component of the local state vector.

Reimplemented from Reactor.

Definition at line 172 of file IdealGasReactor.cpp.

◆ lowerBound()

double lowerBound ( size_t k ) const

overridevirtual

Get the lower bound on the k-th component of the local state vector.

Reimplemented from Reactor.

Definition at line 181 of file IdealGasReactor.cpp.

◆ Reactor()

Reactor	(	shared_ptr< Solution >	sol,
		const string &	name = `"(none)"`
	)

Definition at line 49 of file Reactor.cpp.

Member Data Documentation

◆ m_uk

vector<double> m_uk

protected

Species molar internal energies.

Definition at line 47 of file IdealGasReactor.h.

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

Detailed Description

Public Member Functions

Protected Attributes

Additional Inherited Members

Member Function Documentation

◆ type()

◆ getState()

◆ initialize()

◆ eval()

◆ steadyConstraints()

◆ updateState()

◆ componentIndex()

◆ componentName()

◆ upperBound()

◆ lowerBound()

◆ Reactor()

Member Data Documentation

◆ m_uk