A surface in contact with a FlowReactor. More...

#include <ReactorSurface.h>

Inheritance diagram for FlowReactorSurface:

Detailed Description

A surface in contact with a FlowReactor.

May represent the reactor wall or a catalytic surface within the reactor.

Definition at line 164 of file ReactorSurface.h.

Public Member Functions
	FlowReactorSurface (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 reactor model implemented.

void	evalDae (double t, double y, double ydot, double *residual) override
	Evaluate the reactor governing equations.

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

void	getConstraints (double *constraints) override
	Given a vector of length neq(), mark which variables should be considered algebraic constraints.

double	area () const override
	Surface area per unit length [m].

void	setArea (double A) override
	Set the reactor surface area per unit length [m].

double	initialAtol () const
	Get the steady state tolerances used to determine the initial state for surface coverages.

void	setInitialAtol (double atol)
	Set the steady state tolerances used to determine the initial state for surface coverages.

double	initialRtol () const
	Get the steady state tolerances used to determine the initial state for surface coverages.

void	setInitialRtol (double rtol)
	Set the steady state tolerances used to determine the initial state for surface coverages.

double	initialMaxSteps () const
	Get the steady state tolerances used to determine the initial state for surface coverages.

void	setInitialMaxSteps (int max_steps)
	Set the steady state tolerances used to determine the initial state for surface coverages.

double	initialMaxErrorFailures () const
	Get the steady state tolerances used to determine the initial state for surface coverages.

void	setInitialMaxErrorFailures (int max_fails)
	Set the steady state tolerances used to determine the initial state for surface coverages.

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 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 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_ss_rtol = 1e-7
	steady-state relative tolerance, used to determine initial surface coverages

double	m_ss_atol = 1e-14
	steady-state absolute tolerance, used to determine initial surface coverages

int	m_max_ss_steps = 20000
	maximum number of steady-state coverage integrator-steps

int	m_max_ss_error_fails = 10
	maximum number of steady-state integrator error test failures

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)")

Constructor & Destructor Documentation

◆ FlowReactorSurface()

FlowReactorSurface	(	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 258 of file ReactorSurface.cpp.

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 173 of file ReactorSurface.h.

◆ evalDae()

void evalDae	(	double	t,
		double *	y,
		double *	ydot,
		double *	residual
	)

overridevirtual

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 from ReactorBase.

Definition at line 277 of file ReactorSurface.cpp.

◆ getStateDae()

void getStateDae	(	double *	y,
		double *	ydot
	)

overridevirtual

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 from ReactorBase.

Definition at line 288 of file ReactorSurface.cpp.

◆ getConstraints()

void getConstraints ( double * constraints )

overridevirtual

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

Reimplemented from ReactorBase.

Definition at line 298 of file ReactorSurface.cpp.

◆ area()

double area ( ) const

overridevirtual

Surface area per unit length [m].

Note: If unspecified by the user, this will be calculated assuming the surface is the wall of a cylindrical reactor.

Reimplemented from ReactorBase.

Definition at line 267 of file ReactorSurface.cpp.

◆ setArea()

void setArea ( double A )

inlineoverridevirtual

Set the reactor surface area per unit length [m].

If the surface is the wall of the reactor, then this is the perimeter of the reactor. If the surface represents something like a catalyst monolith, this is the inverse of the surface area to volume ratio.

Reimplemented from ReactorBase.

Definition at line 191 of file ReactorSurface.h.

◆ initialAtol()

double initialAtol ( ) const

inline

Get the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 195 of file ReactorSurface.h.

◆ setInitialAtol()

void setInitialAtol ( double atol )

inline

Set the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 201 of file ReactorSurface.h.

◆ initialRtol()

double initialRtol ( ) const

inline

Get the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 207 of file ReactorSurface.h.

◆ setInitialRtol()

void setInitialRtol ( double rtol )

inline

Set the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 213 of file ReactorSurface.h.

◆ initialMaxSteps()

double initialMaxSteps ( ) const

inline

Get the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 219 of file ReactorSurface.h.

◆ setInitialMaxSteps()

void setInitialMaxSteps ( int max_steps )

inline

Set the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 225 of file ReactorSurface.h.

◆ initialMaxErrorFailures()

double initialMaxErrorFailures ( ) const

inline

Get the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 231 of file ReactorSurface.h.

◆ setInitialMaxErrorFailures()

void setInitialMaxErrorFailures ( int max_fails )

inline

Set the steady state tolerances used to determine the initial state for surface coverages.

Definition at line 237 of file ReactorSurface.h.

Member Data Documentation

◆ m_ss_rtol

double m_ss_rtol = 1e-7

protected

steady-state relative tolerance, used to determine initial surface coverages

Definition at line 243 of file ReactorSurface.h.

◆ m_ss_atol

double m_ss_atol = 1e-14

protected

steady-state absolute tolerance, used to determine initial surface coverages

Definition at line 245 of file ReactorSurface.h.

◆ m_max_ss_steps

int m_max_ss_steps = 20000

protected

maximum number of steady-state coverage integrator-steps

Definition at line 247 of file ReactorSurface.h.

◆ m_max_ss_error_fails

int m_max_ss_error_fails = 10

protected

maximum number of steady-state integrator error test failures

Definition at line 249 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

◆ FlowReactorSurface()

Member Function Documentation

◆ type()

◆ evalDae()

◆ getStateDae()

◆ getConstraints()

◆ area()

◆ setArea()

◆ initialAtol()

◆ setInitialAtol()

◆ initialRtol()

◆ setInitialRtol()

◆ initialMaxSteps()

◆ setInitialMaxSteps()

◆ initialMaxErrorFailures()

◆ setInitialMaxErrorFailures()

Member Data Documentation

◆ m_ss_rtol

◆ m_ss_atol

◆ m_max_ss_steps

◆ m_max_ss_error_fails