A surface where the state variables are the total number of moles of each species. More...

#include <ReactorSurface.h>

Inheritance diagram for MoleReactorSurface:

Detailed Description

A surface where the state variables are the total number of moles of each species.

This class provides the approximate Jacobian elements for interactions between itself and the IdealGasMoleReactor and ConstPressureIdealGasMoleReactor classes needed to work with the AdaptivePreconditioner class.

Since: New in Cantera 4.0.

Definition at line 129 of file ReactorSurface.h.

Public Member Functions
string	type () const override
	String indicating the reactor model implemented.

void	initialize (double t0=0.0) override
	Initialize the reactor.

void	getState (double *y) override
	Get the current state of the reactor.

void	updateState (double *y) override
	Set the state of the reactor to correspond to the state vector y.

void	eval (double t, double LHS, double RHS) override
	Evaluate the reactor governing equations.

void	getJacobianElements (vector< Eigen::Triplet< double > > &trips) override
	Get Jacobian elements for this reactor within the full reactor network.

	ReactorSurface (shared_ptr< Solution > soln, const vector< shared_ptr< ReactorBase > > &reactors, bool clone, const string &name="(none)")
	Create a new ReactorSurface.

Public Member Functions inherited from ReactorSurface
	ReactorSurface (shared_ptr< Solution > soln, const vector< shared_ptr< ReactorBase > > &reactors, bool clone, const string &name="(none)")
	Create a new ReactorSurface.

string	type () const override
	String indicating the wall model implemented.

double	area () const override
	Returns the surface area [m²].

void	setArea (double a) override
	Set the surface area [m²].

SurfPhase *	thermo ()
	Accessor for the SurfPhase object.

InterfaceKinetics *	kinetics ()
	Accessor for the InterfaceKinetics object.

void	addInlet (FlowDevice &inlet) override
	Connect an inlet FlowDevice to this reactor.

void	addOutlet (FlowDevice &outlet) override
	Connect an outlet FlowDevice to this reactor.

void	addWall (WallBase &w, int lr) override
	Insert a Wall between this reactor and another reactor.

void	addSurface (ReactorSurface *surf) override
	Add a ReactorSurface object to a Reactor object.

void	setCoverages (const double *cov)
	Set the surface coverages.

void	setCoverages (const Composition &cov)
	Set the surface coverages by name.

void	setCoverages (const string &cov)
	Set the surface coverages by name.

void	getCoverages (double *cov) const
	Get the surface coverages.

void	getState (double *y) override
	Get the current state of the reactor.

void	initialize (double t0=0.0) override
	Initialize the reactor.

void	updateState (double *y) override
	Set the state of the reactor to correspond to the state vector y.

void	eval (double t, double LHS, double RHS) override
	Evaluate the reactor governing equations.

void	addSensitivityReaction (size_t rxn) override
	Add a sensitivity parameter associated with the reaction number rxn

void	applySensitivity (double *params) override
	Set reaction rate multipliers based on the sensitivity variables in params.

void	resetSensitivity (double *params) override
	Reset the reaction rate multipliers.

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.

Public Member Functions inherited from ReactorBase
	ReactorBase (shared_ptr< Solution > sol, const string &name="(none)")
	Instantiate a ReactorBase object with Solution contents.

	ReactorBase (shared_ptr< Solution > sol, bool clone, 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.

shared_ptr< Solution >	phase ()
	Access the Solution object used to represent the contents of this reactor.

shared_ptr< const Solution >	phase () const
	Access the Solution object used to represent the contents of this reactor.

virtual bool	timeIsIndependent () const
	Indicates whether the governing equations for this reactor are functions of time or a spatial variable.

size_t	neq ()
	Number of equations (state variables) for this reactor.

virtual void	syncState ()
	Set the state of the reactor to the associated ThermoPhase object.

virtual void	updateConnected (bool updatePressure)
	Update state information needed by connected reactors, flow devices, and walls.

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.

size_t	offset () const
	Get the starting offset for this reactor's state variables within the global state vector of the ReactorNet.

void	setOffset (size_t offset)
	Set the starting offset for this reactor's state variables within the global state vector of the ReactorNet.

size_t	speciesOffset () const
	Offset of the first species in the local state vector.

virtual void	getJacobianScalingFactors (double &f_species, double *f_energy)
	Get scaling factors for the Jacobian matrix terms proportional to \( d\dot{n}_k/dC_j \).

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	setInitialVolume (double vol)
	Set the initial reactor volume.

virtual void	evalWalls (double t)
	Evaluate contributions from walls connected to this reactor.

virtual bool	chemistryEnabled () const
	Returns `true` if changes in the reactor composition due to chemical reactions are enabled.

virtual void	setChemistryEnabled (bool cflag=true)
	Enable or disable changes in reactor composition due to chemical reactions.

virtual bool	energyEnabled () const
	Returns `true` if solution of the energy equation is enabled.

virtual void	setEnergyEnabled (bool eflag=true)
	Set the energy equation on or off.

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.

WallBase &	wall (size_t n)
	Return a reference to the n-th Wall connected to this reactor.

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.

span< const double >	surfaceProductionRates () const
	Production rates on surfaces.

virtual void	getStateDae (double y, double ydot)
	Get the current state and derivative vector of the reactor for a DAE solver.

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	addSensitivitySpeciesEnthalpy (size_t k)
	Add a sensitivity parameter associated with the enthalpy formation of species k.

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.

virtual Eigen::SparseMatrix< double >	jacobian ()
	Calculate the Jacobian of a specific reactor specialization.

virtual void	setDerivativeSettings (AnyMap &settings)
	Use this to set the kinetics objects derivative settings.

virtual bool	preconditionerSupported () const
	Return a false if preconditioning is not supported or true otherwise.

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	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_cov_tmp
	Temporary storage for coverages.

vector< double >	m_f_species
	Temporary storage for d(moles)/d(moles) scaling factor.

vector< double >	m_f_energy
	Temporary storage for d(energy)/d(moles) scaling factors.

vector< Eigen::SparseMatrix< double >::StorageIndex >	m_kin2net
	Mapping from InterfaceKinetics species index to ReactorNet state vector index.

vector< ReactorBase * >	m_kin2reactor
	Mapping from InterfaceKinetics species index to the corresponding reactor.

Protected Attributes inherited from ReactorSurface
double	m_area = 1.0

shared_ptr< SurfPhase >	m_surf

shared_ptr< InterfaceKinetics >	m_kinetics

vector< ReactorBase * >	m_reactors

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_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< double >	m_sdot
	species production rates on 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.

size_t	m_nv = 0
	Number of state variables for this reactor.

ReactorNet *	m_net = nullptr
	The ReactorNet that this reactor is part of.

size_t	m_offset = 0
	Offset into global ReactorNet state vector.

shared_ptr< Solution >	m_solution
	Composite thermo/kinetics/transport handler.

vector< SensitivityParameter >	m_sensParams

Additional Inherited Members
Protected Member Functions inherited from ReactorBase
	ReactorBase (const string &name="(none)")

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 133 of file ReactorSurface.h.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 174 of file ReactorSurface.cpp.

◆ getState()

void getState ( double * y )

overridevirtual

Get the current state of the reactor.

Parameters

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

Reimplemented from ReactorBase.

Definition at line 197 of file ReactorSurface.cpp.

◆ updateState()

void updateState ( double * y )

overridevirtual

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

Reimplemented from ReactorBase.

Definition at line 206 of file ReactorSurface.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 ReactorBase.

Definition at line 218 of file ReactorSurface.cpp.

◆ getJacobianElements()

void getJacobianElements ( vector< Eigen::Triplet< double > > & trips )

overridevirtual

Get Jacobian elements for this reactor within the full reactor network.

Indices within trips are global indices within the full reactor network. The reactor is responsible for providing all elements of the Jacobian in the rows corresponding to its state variables, that is, all derivatives of its state variables with respect to all state variables in the network.

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

Reimplemented from ReactorBase.

Definition at line 225 of file ReactorSurface.cpp.

◆ ReactorSurface()

ReactorSurface	(	shared_ptr< Solution >	soln,
		const vector< shared_ptr< ReactorBase > > &	reactors,
		bool	clone,
		const string &	name = `"(none)"`
	)

Create a new ReactorSurface.

Parameters

soln	Thermodynamic and kinetic model representing species and reactions on the surface
clone	Determines whether to clone `soln` so that the internal state of this reactor surface is independent of the original Solution (Interface) object and any Solution objects used by other reactors in the network.
reactors	One or more reactors whose phases participate in reactions occurring on the surface. For the purpose of rate evaluation, the temperature of the surface is set equal to the temperature of the first reactor specified.
name	Name used to identify the surface

Since: Constructor signature including reactors and clone arguments introduced in Cantera 3.2.

Definition at line 36 of file ReactorSurface.cpp.

Member Data Documentation

◆ m_cov_tmp

vector<double> m_cov_tmp

protected

Temporary storage for coverages.

Definition at line 142 of file ReactorSurface.h.

◆ m_f_species

vector<double> m_f_species

protected

Temporary storage for d(moles)/d(moles) scaling factor.

Definition at line 145 of file ReactorSurface.h.

◆ m_f_energy

vector<double> m_f_energy

protected

Temporary storage for d(energy)/d(moles) scaling factors.

Definition at line 148 of file ReactorSurface.h.

◆ m_kin2net

vector<Eigen::SparseMatrix<double>::StorageIndex> m_kin2net

protected

Mapping from InterfaceKinetics species index to ReactorNet state vector index.

Set to -1 for species not included in the reactor network state vector.

Definition at line 152 of file ReactorSurface.h.

◆ m_kin2reactor

vector<ReactorBase*> m_kin2reactor

protected

Mapping from InterfaceKinetics species index to the corresponding reactor.

Set to nullptr for surface species.

Definition at line 156 of file ReactorSurface.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()

◆ initialize()

◆ getState()

◆ updateState()

◆ eval()

◆ getJacobianElements()

◆ ReactorSurface()

Member Data Documentation

◆ m_cov_tmp

◆ m_f_species

◆ m_f_energy

◆ m_kin2net

◆ m_kin2reactor