A surface where reactions can occur that is in contact with the bulk fluid of a Reactor. More...

#include <ReactorSurface.h>

Inheritance diagram for ReactorSurface:

Detailed Description

A surface where reactions can occur that is in contact with the bulk fluid of a Reactor.

Definition at line 20 of file ReactorSurface.h.

Public Member Functions
	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.

size_t	nAdjacent () const
	Get the number of Reactor and Reservoir objects adjacent to this surface.

shared_ptr< ReactorBase >	adjacent (size_t n)
	Access an adjacent Reactor or Reservoir.

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.

vector< size_t >	initializeSteady () override
	Initialize the reactor before solving a steady-state problem.

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	evalSteady (double t, double LHS, double RHS) override
	Evaluate the governing equations with modifications for the steady-state solver.

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.

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.

void	resetBadValues (double *y) override
	Reset physically or mathematically problematic values, such as negative species concentrations.

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

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

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
double	m_area = 1.0

shared_ptr< SurfPhase >	m_surf

shared_ptr< InterfaceKinetics >	m_kinetics

vector< shared_ptr< 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)")

Constructor & Destructor Documentation

◆ 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 16 of file ReactorSurface.cpp.

Member Function Documentation

◆ type()

string type ( ) const

inlineoverridevirtual

String indicating the wall model implemented.

Reimplemented from ReactorBase.

Definition at line 42 of file ReactorSurface.h.

◆ area()

double area ( ) const

overridevirtual

Returns the surface area [m²].

Reimplemented from ReactorBase.

Definition at line 57 of file ReactorSurface.cpp.

◆ setArea()

void setArea ( double a )

overridevirtual

Set the surface area [m²].

Reimplemented from ReactorBase.

Definition at line 62 of file ReactorSurface.cpp.

◆ thermo()

SurfPhase * thermo ( )

inline

Accessor for the SurfPhase object.

Definition at line 53 of file ReactorSurface.h.

◆ kinetics()

InterfaceKinetics * kinetics ( )

inline

Accessor for the InterfaceKinetics object.

Definition at line 58 of file ReactorSurface.h.

◆ addInlet()

void addInlet ( FlowDevice & inlet )

inlineoverridevirtual

Connect an inlet FlowDevice to this reactor.

Reimplemented from ReactorBase.

Definition at line 62 of file ReactorSurface.h.

◆ addOutlet()

void addOutlet ( FlowDevice & outlet )

inlineoverridevirtual

Connect an outlet FlowDevice to this reactor.

Reimplemented from ReactorBase.

Definition at line 67 of file ReactorSurface.h.

◆ addWall()

void addWall	(	WallBase &	w,
		int	lr
	)

inlineoverridevirtual

Insert a Wall between this reactor and another reactor.

lr = 0 if this reactor is to the left of the wall and lr = 1 if this reactor is to the right of the wall. This method is called automatically for both the left and right reactors by WallBase::install.

Reimplemented from ReactorBase.

Definition at line 72 of file ReactorSurface.h.

◆ addSurface()

void addSurface ( ReactorSurface * surf )

inlineoverridevirtual

Add a ReactorSurface object to a Reactor object.

Attention: This method should generally not be called directly by users. Reactor and ReactorSurface objects should be connected by providing adjacent reactors to the newReactorSurface factory function.

Reimplemented from ReactorBase.

Definition at line 76 of file ReactorSurface.h.

◆ nAdjacent()

size_t nAdjacent ( ) const

inline

Get the number of Reactor and Reservoir objects adjacent to this surface.

Since: New in Cantera 4.0.

Definition at line 82 of file ReactorSurface.h.

◆ adjacent()

shared_ptr< ReactorBase > adjacent ( size_t n )

inline

Access an adjacent Reactor or Reservoir.

Since: New in Cantera 4.0.

Definition at line 88 of file ReactorSurface.h.

◆ setCoverages() [1/3]

void setCoverages ( const double * cov )

Set the surface coverages.

Array cov has length equal to the number of surface species.

Definition at line 67 of file ReactorSurface.cpp.

◆ setCoverages() [2/3]

void setCoverages ( const Composition & cov )

Set the surface coverages by name.

Definition at line 72 of file ReactorSurface.cpp.

◆ setCoverages() [3/3]

void setCoverages ( const string & cov )

Set the surface coverages by name.

Definition at line 77 of file ReactorSurface.cpp.

◆ getCoverages()

void getCoverages ( double * cov ) const

Get the surface coverages.

Array cov should have length equal to the number of surface species.

Definition at line 82 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 87 of file ReactorSurface.cpp.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 92 of file ReactorSurface.cpp.

◆ initializeSteady()

vector< size_t > initializeSteady ( )

overridevirtual

Initialize the reactor before solving a steady-state problem.

This method is responsible for storing the initial value for any algebraic constraints and returning the indices of those constraints.

Returns: 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. Renamed from steadyConstraints in Cantera 4.0.

Reimplemented from ReactorBase.

Definition at line 98 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 103 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 110 of file ReactorSurface.cpp.

◆ evalSteady()

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

overridevirtual

Evaluate the governing equations with modifications for the steady-state solver.

This method calls the standard eval() method then modifies elements of RHS that correspond to algebraic constraints.

Since: New in Cantera 4.0.

Reimplemented from ReactorBase.

Definition at line 122 of file ReactorSurface.cpp.

◆ addSensitivityReaction()

void addSensitivityReaction ( size_t rxn )

overridevirtual

Add a sensitivity parameter associated with the reaction number rxn

Reimplemented from ReactorBase.

Definition at line 167 of file ReactorSurface.cpp.

◆ applySensitivity()

void applySensitivity ( double * params )

overridevirtual

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

Reimplemented from ReactorBase.

Definition at line 134 of file ReactorSurface.cpp.

◆ resetSensitivity()

void resetSensitivity ( double * params )

overridevirtual

Reset the reaction rate multipliers.

Reimplemented from ReactorBase.

Definition at line 151 of file ReactorSurface.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.

Reimplemented from ReactorBase.

Definition at line 179 of file ReactorSurface.cpp.

◆ componentName()

string componentName ( size_t k )

overridevirtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented from ReactorBase.

Definition at line 184 of file ReactorSurface.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 ReactorBase.

Definition at line 189 of file ReactorSurface.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 ReactorBase.

Definition at line 194 of file ReactorSurface.cpp.

◆ resetBadValues()

void resetBadValues ( double * y )

overridevirtual

Reset physically or mathematically problematic values, such as negative species concentrations.

Parameters

[in,out] y current state vector, to be updated; length neq()

Reimplemented from ReactorBase.

Definition at line 199 of file ReactorSurface.cpp.

Member Data Documentation

◆ m_area

double m_area = 1.0

protected

Definition at line 127 of file ReactorSurface.h.

◆ m_surf

shared_ptr<SurfPhase> m_surf

protected

Definition at line 129 of file ReactorSurface.h.

◆ m_kinetics

shared_ptr<InterfaceKinetics> m_kinetics

protected

Definition at line 130 of file ReactorSurface.h.

◆ m_reactors

vector<shared_ptr<ReactorBase> > m_reactors

protected

Definition at line 131 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

Constructor & Destructor Documentation

◆ ReactorSurface()

Member Function Documentation

◆ type()

◆ area()

◆ setArea()

◆ thermo()

◆ kinetics()

◆ addInlet()

◆ addOutlet()

◆ addWall()

◆ addSurface()

◆ nAdjacent()

◆ adjacent()

◆ setCoverages() [1/3]

◆ setCoverages() [2/3]

◆ setCoverages() [3/3]

◆ getCoverages()

◆ getState()

◆ initialize()

◆ initializeSteady()

◆ updateState()

◆ eval()

◆ evalSteady()

◆ addSensitivityReaction()

◆ applySensitivity()

◆ resetSensitivity()

◆ componentIndex()

◆ componentName()

◆ upperBound()

◆ lowerBound()

◆ resetBadValues()

Member Data Documentation

◆ m_area

◆ m_surf

◆ m_kinetics

◆ m_reactors