Adiabatic flow in a constant-area duct with homogeneous and heterogeneous reactions. More...

#include <FlowReactor.h>

Inheritance diagram for FlowReactor:

Detailed Description

Adiabatic flow in a constant-area duct with homogeneous and heterogeneous reactions.

Definition at line 16 of file FlowReactor.h.

Public Member Functions
	FlowReactor (shared_ptr< Solution > sol, const string &name="(none)")

	FlowReactor (shared_ptr< Solution > sol, bool clone, const string &name="(none)")

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

bool	isOde () const override
	Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.

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

void	getState (double *y) override
	Not implemented; FlowReactor implements getStateDae() instead.

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

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
	Not implemented; FlowReactor implements evalDae() instead.

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

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

vector< size_t >	steadyConstraints () const override
	Get the indices of equations that are algebraic constraints when solving the steady-state problem.

double	massFlowRate ()
	Mass flow rate through the reactor [kg/s].

void	setMassFlowRate (double mdot)
	Set the mass flow rate through the reactor [kg/s].

double	speed () const
	The current gas speed in the reactor [m/s].

double	area () const override
	The cross-sectional area of the reactor [m²].

void	setArea (double area) override
	Sets the area of the reactor [m²].

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

void	getState (double *y) override
	Get 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)")

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

Public Member Functions inherited from Reactor
	Reactor (shared_ptr< Solution > sol, const string &name="(none)")

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

void	setInitialVolume (double vol) override
	Set the initial reactor volume.

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

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

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

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

void	getState (double *y) override
	Get 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.

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

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

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.

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

Eigen::SparseMatrix< double >	finiteDifferenceJacobian ()
	Calculate the reactor-specific Jacobian using a finite difference method.

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

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.

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	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.

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	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 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_rho = NAN
	Density [kg/m^3]. First component of the state vector.

double	m_u = -1.0
	Axial velocity [m/s]. Second component of the state vector.

const size_t	m_offset_Y = 4
	offset to the species equations

double	m_area = 1.0
	reactor area [m^2]

vector< double >	m_hk
	temporary storage for species partial molar enthalpies

Protected Attributes inherited from IdealGasReactor
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_wdot
	Species net molar production rates.

vector< double >	m_uk
	Species molar internal energies.

vector< double >	m_sdot
	Total production rate of bulk phase species on surfaces [kmol/s].

bool	m_chem = false

bool	m_energy = true

vector< double >	m_advancelimits
	Advance step limit.

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 Reactor
void	updateSurfaceProductionRates ()
	Update m_sdot to reflect current production rates of bulk phase species due to reactions on adjacent surfaces.

void	evalWalls (double t) override
	Evaluate terms related to Walls.

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

Constructor & Destructor Documentation

◆ FlowReactor() [1/2]

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

Definition at line 20 of file FlowReactor.cpp.

◆ FlowReactor() [2/2]

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

Definition at line 25 of file FlowReactor.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 22 of file FlowReactor.h.

◆ isOde()

bool isOde ( ) const

inlineoverridevirtual

Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.

In the first case, this class implements the eval() method. In the second case, this class implements the evalDae() method.

Reimplemented from Reactor.

Definition at line 26 of file FlowReactor.h.

◆ timeIsIndependent()

bool timeIsIndependent ( ) const

inlineoverridevirtual

Indicates whether the governing equations for this reactor are functions of time or a spatial variable.

All reactors in a network must have the same value.

Reimplemented from ReactorBase.

Definition at line 30 of file FlowReactor.h.

◆ getState()

void getState ( double * y )

inlineoverridevirtual

Not implemented; FlowReactor implements getStateDae() instead.

Reimplemented from ReactorBase.

Definition at line 35 of file FlowReactor.h.

◆ 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 35 of file FlowReactor.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 150 of file FlowReactor.cpp.

◆ eval()

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

inlineoverridevirtual

Not implemented; FlowReactor implements evalDae() instead.

Reimplemented from ReactorBase.

Definition at line 43 of file FlowReactor.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 171 of file FlowReactor.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 239 of file FlowReactor.cpp.

◆ steadyConstraints()

vector< size_t > steadyConstraints ( ) const

inlineoverridevirtual

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 ReactorBase.

Definition at line 50 of file FlowReactor.h.

◆ massFlowRate()

double massFlowRate ( )

inline

Mass flow rate through the reactor [kg/s].

Definition at line 56 of file FlowReactor.h.

◆ setMassFlowRate()

void setMassFlowRate ( double mdot )

Set the mass flow rate through the reactor [kg/s].

Definition at line 159 of file FlowReactor.cpp.

◆ speed()

double speed ( ) const

inline

The current gas speed in the reactor [m/s].

Definition at line 64 of file FlowReactor.h.

◆ area()

double area ( ) const

inlineoverridevirtual

The cross-sectional area of the reactor [m²].

Reimplemented from ReactorBase.

Definition at line 69 of file FlowReactor.h.

◆ setArea()

void setArea ( double area )

overridevirtual

Sets the area of the reactor [m²].

Reimplemented from ReactorBase.

Definition at line 165 of file FlowReactor.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 "density", "speed", "pressure", "temperature" or the name of a homogeneous phase species.

Reimplemented from ReactorBase.

Definition at line 244 of file FlowReactor.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 263 of file FlowReactor.cpp.

Member Data Documentation

◆ m_rho

double m_rho = NAN

protected

Density [kg/m^3]. First component of the state vector.

Definition at line 85 of file FlowReactor.h.

◆ m_u

double m_u = -1.0

protected

Axial velocity [m/s]. Second component of the state vector.

Definition at line 87 of file FlowReactor.h.

◆ m_offset_Y

const size_t m_offset_Y = 4

protected

offset to the species equations

Definition at line 89 of file FlowReactor.h.

◆ m_area

double m_area = 1.0

protected

reactor area [m^2]

Definition at line 91 of file FlowReactor.h.

◆ m_hk

vector<double> m_hk

protected

temporary storage for species partial molar enthalpies

Definition at line 93 of file FlowReactor.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

◆ FlowReactor() [1/2]

◆ FlowReactor() [2/2]

Member Function Documentation

◆ type()

◆ isOde()

◆ timeIsIndependent()

◆ getState()

◆ getStateDae()

◆ updateState()

◆ eval()

◆ evalDae()

◆ getConstraints()

◆ steadyConstraints()

◆ massFlowRate()

◆ setMassFlowRate()

◆ speed()

◆ area()

◆ setArea()

◆ componentIndex()

◆ componentName()

Member Data Documentation

◆ m_rho

◆ m_u

◆ m_offset_Y

◆ m_area

◆ m_hk