IdealGasConstPressureMoleReactor is a class for constant-pressure reactors which use temperature and species moles as state variables. More...

#include <IdealGasConstPressureMoleReactor.h>

Inheritance diagram for IdealGasConstPressureMoleReactor:

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Detailed Description

IdealGasConstPressureMoleReactor is a class for constant-pressure reactors which use temperature and species moles as state variables.

The class name is historical; this formulation is applicable to non-ideal equations of state where the ThermoPhase implements the required enthalpy and heat capacity properties.

Since: New in Cantera 3.0

Definition at line 23 of file IdealGasConstPressureMoleReactor.h.

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

void	getState (span< double > y) override
	Get the current state of the reactor.

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

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

void	updateState (span< const double > y) override
	Set the state of the reactor to correspond to the state vector y.

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

void	getJacobianElements (SparseTriplets &trips) override
	Calculate an approximate Jacobian to accelerate preconditioned solvers.

void	addTemperatureJacobian (SparseTriplets &trips, size_t row, double coeff) const override
	Add terms proportional to derivatives with respect to this reactor's temperature.

void	addSpeciesMassFractionJacobian (SparseTriplets &trips, size_t row, size_t k, double coeff) const override
	Add terms proportional to derivatives with respect to a species mass fraction.

void	addEnthalpyJacobian (SparseTriplets &trips, size_t row, double coeff, bool includeComposition=true) const override
	Add terms proportional to derivatives of this reactor's specific enthalpy.

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

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.

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

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

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

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

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

void	getState (span< double > y) override
	Get the current state of the reactor.

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

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

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

void	updateState (span< const 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.

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

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

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

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

void	getState (span< double > y) override
	Get the current state of the reactor.

void	updateDefaultTolerances (span< double > atol, double baseAtol) override
	Update default absolute tolerances based on this reactor's state variables.

void	updateState (span< const double > y) override
	Set the state of the reactor to correspond to the state vector y.

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

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 (span< double > y) override
	Reset physically or mathematically problematic values, such as negative species concentrations.

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 (span< double > y) override
	Get the current state of the reactor.

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

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

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

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

void	updateState (span< const 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 (span< double > y) override
	Reset physically or mathematically problematic values, such as negative species concentrations.

void	setAdvanceLimits (span< const double > limits)
	Set absolute step size limits during advance.

bool	hasAdvanceLimits () const
	Check whether Reactor object uses advance limits.

bool	getAdvanceLimits (span< 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
	Control terms included when calculating sparse Jacobian approximations.

void	applySensitivity (span< const double > params) override
	Set reaction rate multipliers based on the sensitivity variables in params.

void	resetSensitivity (span< const 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, span< 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 double	area () const
	Returns an area associated with a reactor [m²].

virtual void	setArea (double a)
	Set an area associated with a reactor [m²].

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.

void	setAbsoluteTolerances (span< const double > atol)
	Set absolute tolerances for this reactor's state variables.

bool	getAbsoluteTolerances (span< double > atol) const
	Get the absolute tolerances set for this reactor's state variables.

void	clearAbsoluteTolerances ()
	Clear user-specified absolute tolerances for this reactor.

bool	hasUserTolerances () const
	Returns `true` if user-specified absolute tolerances are set for this reactor.

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

virtual void	evalDae (double t, span< const double > y, span< const double > ydot, span< double > residual)
	Evaluate the reactor governing equations.

virtual void	getConstraints (span< double > constraints)
	Given a vector of length neq(), mark which variables should be considered algebraic constraints.

virtual void	addPressureJacobian (SparseTriplets &trips, size_t row, double coeff, bool includeSpecies=true) const
	Add terms proportional to derivatives with respect to this reactor's pressure.

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

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.

span< 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_hk
	Species molar enthalpies.

double	m_TotalCp
	Total heat capacity ( $ m c_p $) [J/K].

Protected Attributes inherited from ConstPressureMoleReactor
const size_t	m_sidx = 1

double	m_initialMass
	Initial mass [kg]; used for steady-state calculations.

Protected Attributes inherited from MoleReactor
const size_t	m_sidx = 2
	const value for the species start index

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

bool	m_jac_skip_flow_devices = false
	Omit flow-device terms from the sparse Jacobian.

bool	m_jac_skip_walls = false
	Omit wall terms from the sparse Jacobian.

bool	m_jac_skip_connector_composition_dependence = false
	Omit flow composition derivatives, which can add dense connector blocks.

bool	m_jac_skip_connector_pressure_composition_dependence = false
	Omit species terms in pressure derivatives, which can add fill-in.

vector< double >	m_advancelimits
	Advance step limit.

double	m_initialVolume
	Initial volume [m³]; used for steady-state calculations.

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.

vector< double >	m_userAtol
	User-specified absolute tolerances for this reactor's state variables.

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

vector< SensitivityParameter >	m_sensParams

Additional Inherited Members
Protected Member Functions inherited from MoleReactor
void	getMoles (span< double > y)
	Get moles of the system from mass fractions stored by thermo object.

void	setMassFromMoles (span< const double > y)
	Set internal mass variable based on moles given.

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)")

bool	isJacobianLocalRow (size_t row) const
	Check whether a global Jacobian row belongs to this 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 ConstPressureMoleReactor.

Definition at line 28 of file IdealGasConstPressureMoleReactor.h.

◆ getState()

void getState ( span< double > y )

overridevirtual

Get the current state of the reactor.

Parameters

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

Reimplemented from ConstPressureMoleReactor.

Definition at line 22 of file IdealGasConstPressureMoleReactor.cpp.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 32 of file IdealGasConstPressureMoleReactor.cpp.

◆ eval()

void eval	(	double	t,
		span< double >	LHS,
		span< 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 ConstPressureMoleReactor.

Definition at line 52 of file IdealGasConstPressureMoleReactor.cpp.

◆ updateState()

void updateState ( span< const double > y )

overridevirtual

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

Reimplemented from ConstPressureMoleReactor.

Definition at line 38 of file IdealGasConstPressureMoleReactor.cpp.

◆ getJacobianScalingFactors()

void getJacobianScalingFactors	(	double &	f_species,
		span< double >	f_energy
	)

overridevirtual

Get scaling factors for the Jacobian matrix terms proportional to $ d\dot{n}_k/dC_j $.

Used to determine contribution of surface phases to the Jacobian.

Parameters

f_species	Scaling factor for derivatives appearing in the species equations. Equal to $1/V$.
f_energy	Scaling factor for each species term appearing in the energy equation.

Reimplemented from ReactorBase.

Definition at line 223 of file IdealGasConstPressureMoleReactor.cpp.

◆ getJacobianElements()

void getJacobianElements ( SparseTriplets & trips )

overridevirtual

Calculate an approximate Jacobian to accelerate preconditioned solvers.

Neglects derivatives with respect to mole fractions that would generate a fully-dense Jacobian. Connector terms are included for supported flow devices and walls, subject to derivative settings that control sparse approximations.

Reimplemented from ReactorBase.

Definition at line 108 of file IdealGasConstPressureMoleReactor.cpp.

◆ addTemperatureJacobian()

void addTemperatureJacobian	(	SparseTriplets &	trips,
		size_t	row,
		double	coeff
	)		const

overridevirtual

Add terms proportional to derivatives with respect to this reactor's temperature.

This method is used by connectors to apply the chain rule. Calling this method appends all entries coeff * dT/dy_j for this reactor's state variables y_j.

Parameters

[in,out]	trips	Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network.
	row	Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when a connector creates cross-reactor coupling.
	coeff	Multiplicative factor applied to `dT/dy_j`.

Since: New in Cantera 4.0.

Reimplemented from ReactorBase.

Definition at line 232 of file IdealGasConstPressureMoleReactor.cpp.

◆ addSpeciesMassFractionJacobian()

void addSpeciesMassFractionJacobian	(	SparseTriplets &	trips,
		size_t	row,
		size_t	k,
		double	coeff
	)		const

overridevirtual

Add terms proportional to derivatives with respect to a species mass fraction.

Flow devices transport species according to upstream mass fractions. This method lets a connector request chain-rule entries for coeff * dY_k/dy_j while the reactor implementation handles how Y_k depends on its native state variables, such as species moles.

Parameters

[in,out]	trips	Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network.
	row	Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when a connector creates cross-reactor coupling.
	k	Species index in this reactor's phase.
	coeff	Multiplicative factor applied to `dY_k/dy_j`.

Since: New in Cantera 4.0.

Reimplemented from ReactorBase.

Definition at line 243 of file IdealGasConstPressureMoleReactor.cpp.

◆ addEnthalpyJacobian()

void addEnthalpyJacobian	(	SparseTriplets &	trips,
		size_t	row,
		double	coeff,
		bool	includeComposition = `true`
	)		const

overridevirtual

Add terms proportional to derivatives of this reactor's specific enthalpy.

This method is used by flow device connectors to apply the chain rule for inlet enthalpy contributions. It appends entries coeff * dh/dy_j for this reactor's state variables y_j. The temperature contribution is coeff * cp_mass; the optional composition contribution adds one entry per species.

Parameters

[in,out]	trips	Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network.
	row	Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when the inlet energy source is cross-reactor.
	coeff	Multiplicative factor applied to `dh/dy_j`.
	includeComposition	Include derivatives of specific enthalpy with respect to species state variables. These terms may be dense and are controlled by preconditioner sparsity settings.