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

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

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.

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
	The cross-sectional area of the reactor [m^2].

void	setArea (double area)
	Sets the area of the reactor [m^2].

double	surfaceAreaToVolumeRatio () const
	The ratio of the reactor's surface area to volume ratio [m^-1].

void	setSurfaceAreaToVolumeRatio (double sa_to_vol)
	Set the reactor's surface area to volume ratio [m^-1].

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

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

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

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

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

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

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

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

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.

void	updateSurfaceState (double *y) override
	Update the state of SurfPhase objects attached to this reactor.

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

void	setThermoMgr (ThermoPhase &thermo) override
	Specify the mixture contained in the reactor.

void	getState (double *y) override
	Get the 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.

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.

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

Public Member Functions inherited from Reactor
	Reactor (shared_ptr< Solution > sol, 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.

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

template<class G >
void	insert (G &contents)
	Insert something into the reactor.

void	setKineticsMgr (Kinetics &kin) override

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

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

void	setEnergy (int eflag=1) override
	Set the energy equation on or off.

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

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

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

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

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

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

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.

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

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

virtual size_t	nSensParams () const
	Number of sensitivity parameters associated with this reactor (including walls)

virtual void	addSensitivityReaction (size_t rxn)
	Add a sensitivity parameter associated with the reaction number rxn (in the homogeneous phase).

virtual void	addSensitivitySpeciesEnthalpy (size_t k)
	Add a sensitivity parameter associated with the enthalpy formation of species k (in the homogeneous phase)

virtual size_t	componentIndex (const string &nm) const
	Return the index in the solution vector for this reactor of the component named nm.

virtual string	componentName (size_t k)
	Return the name of the solution component with index i.

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

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

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

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

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

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

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

	ReactorBase (const string &name="(none)")

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

	ReactorBase (const ReactorBase &)=delete

void	insert (shared_ptr< Solution > sol)

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

	ReactorBase (shared_ptr< Solution > sol, 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.

void	setSolution (shared_ptr< Solution > sol)
	Set the Solution specifying the ReactorBase content.

void	restoreState ()
	Set the state of the Phase object associated with this reactor to the reactor's current state.

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

ThermoPhase &	contents ()
	return a reference to the contents.

const ThermoPhase &	contents () const

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.

void	setInitialVolume (double vol)
	Set the initial reactor volume. By default, the volume is 1.0 m^3.

void	insert (shared_ptr< Solution > sol)

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

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.

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)

ReactorSurface *	surface (size_t n)
	Return a reference to the n-th ReactorSurface connected to this reactor.

virtual size_t	nSurfs ()
	Return the number of surfaces in a reactor.

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	intEnergy_mass () const
	Returns the current internal energy (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.

double	m_P = NAN
	Pressure [Pa]. Third component of the state vector.

double	m_T = NAN
	Temperature [K]. Fourth 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]

double	m_sa_to_vol = -1.0
	reactor surface area to volume ratio [m^-1]

vector< double >	m_sdot_temp
	temporary storage for surface species production rates

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

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 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]

double	m_mass = 0.0
	total mass

vector< double >	m_work

vector< double >	m_sdot
	Production rates of gas phase species on surfaces [kmol/s].

vector< double >	m_wdot
	Species net molar production rates.

vector< double >	m_uk
	Species molar internal energies.

bool	m_chem = false

bool	m_energy = true

size_t	m_nv = 0

size_t	m_nv_surf

vector< double >	m_advancelimits
	!< Number of variables associated with reactor surfaces

vector< SensitivityParameter >	m_sensParams

vector< Eigen::Triplet< double > >	m_jac_trips
	Vector of triplets representing the jacobian.

Protected Attributes inherited from ReactorBase
size_t	m_nsp = 0
	Number of homogeneous species in the mixture.

ThermoPhase *	m_thermo = nullptr

double	m_vol = 1.0
	Current volume of the reactor [m^3].

double	m_enthalpy = 0.0
	Current specific enthalpy of the reactor [J/kg].

double	m_intEnergy = 0.0
	Current internal energy 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< 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

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

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

Additional Inherited Members
Protected Member Functions inherited from Reactor
virtual size_t	speciesIndex (const string &nm) const
	Return the index in the solution vector for this reactor of the species named nm, in either the homogeneous phase or a surface phase, relative to the start of the species terms.

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

virtual void	evalSurfaces (double LHS, double RHS, double *sdot)
	Evaluate terms related to surface reactions.

virtual void	evalSurfaces (double RHS, double sdot)

virtual void	updateSurfaceState (double *y)
	Update the state of SurfPhase objects attached to this reactor.

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

virtual void	getSurfaceInitialConditions (double *y)
	Get initial conditions for SurfPhase objects attached 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 ReactorBase.

Definition at line 21 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 25 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 Reactor.

Definition at line 29 of file FlowReactor.h.

◆ getState()

void getState ( double * y )

inlineoverridevirtual

Not implemented; FlowReactor implements getStateDAE() instead.

Reimplemented from Reactor.

Definition at line 34 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 Reactor.

Definition at line 20 of file FlowReactor.cpp.

◆ initialize()

void initialize ( double t0 = 0.0 )

overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 155 of file FlowReactor.cpp.

◆ syncState()

void syncState ( )

overridevirtual

Set the state of the reactor to correspond to the state of the associated ThermoPhase object.

This is the inverse of restoreState(). Calling this will trigger integrator reinitialization.

Reimplemented from ReactorBase.

Definition at line 185 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 Reactor.

Definition at line 193 of file FlowReactor.cpp.

◆ eval()

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

inlineoverridevirtual

Not implemented; FlowReactor implements evalDae() instead.

Reimplemented from Reactor.

Definition at line 44 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 Reactor.

Definition at line 246 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 Reactor.

Definition at line 333 of file FlowReactor.cpp.

◆ setMassFlowRate()

void setMassFlowRate ( double mdot )

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

Definition at line 210 of file FlowReactor.cpp.

◆ speed()

double speed ( ) const

inline

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

Definition at line 56 of file FlowReactor.h.

◆ area()

double area ( ) const

inline

The cross-sectional area of the reactor [m^2].

Definition at line 61 of file FlowReactor.h.

◆ setArea()

void setArea ( double area )

Sets the area of the reactor [m^2].

Definition at line 216 of file FlowReactor.cpp.

◆ surfaceAreaToVolumeRatio()

double surfaceAreaToVolumeRatio ( ) const

The ratio of the reactor's surface area to volume ratio [m^-1].

Note: If the surface area to volume ratio is unspecified by the user, this will be calculated assuming the reactor is a cylinder.

Definition at line 222 of file FlowReactor.cpp.

◆ setSurfaceAreaToVolumeRatio()

void setSurfaceAreaToVolumeRatio ( double sa_to_vol )

inline

Set the reactor's surface area to volume ratio [m^-1].

Definition at line 74 of file FlowReactor.h.

◆ inletSurfaceAtol()

double inletSurfaceAtol ( ) const

inline

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

Definition at line 80 of file FlowReactor.h.

◆ setInletSurfaceAtol()

void setInletSurfaceAtol ( double atol )

inline

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

Definition at line 86 of file FlowReactor.h.

◆ inletSurfaceRtol()

double inletSurfaceRtol ( ) const

inline

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

Definition at line 92 of file FlowReactor.h.

◆ setInletSurfaceRtol()

void setInletSurfaceRtol ( double rtol )

inline

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

Definition at line 98 of file FlowReactor.h.

◆ inletSurfaceMaxSteps()

double inletSurfaceMaxSteps ( ) const

inline

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

Definition at line 104 of file FlowReactor.h.

◆ setInletSurfaceMaxSteps()

void setInletSurfaceMaxSteps ( int max_steps )

inline

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

Definition at line 110 of file FlowReactor.h.

◆ inletSurfaceMaxErrorFailures()

double inletSurfaceMaxErrorFailures ( ) const

inline

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

Definition at line 116 of file FlowReactor.h.

◆ setInletSurfaceMaxErrorFailures()

void setInletSurfaceMaxErrorFailures ( int max_fails )

inline

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

Definition at line 122 of file FlowReactor.h.

◆ 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", the name of a homogeneous phase species, or the name of a surface species.

Reimplemented from Reactor.

Definition at line 340 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 Reactor.

Definition at line 358 of file FlowReactor.cpp.

◆ updateSurfaceState()

void updateSurfaceState ( double * y )

overridevirtual

Update the state of SurfPhase objects attached to this reactor.

Reimplemented from Reactor.

Definition at line 233 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 138 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 140 of file FlowReactor.h.

◆ m_P

double m_P = NAN

protected

Pressure [Pa]. Third component of the state vector.

Definition at line 142 of file FlowReactor.h.

◆ m_T

double m_T = NAN

protected

Temperature [K]. Fourth component of the state vector.

Definition at line 144 of file FlowReactor.h.

◆ m_offset_Y

const size_t m_offset_Y = 4

protected

offset to the species equations

Definition at line 146 of file FlowReactor.h.

◆ m_area

double m_area = 1.0

protected

reactor area [m^2]

Definition at line 148 of file FlowReactor.h.

◆ m_sa_to_vol

double m_sa_to_vol = -1.0

protected

reactor surface area to volume ratio [m^-1]

Definition at line 150 of file FlowReactor.h.

◆ m_sdot_temp

vector<double> m_sdot_temp

protected

temporary storage for surface species production rates

Definition at line 152 of file FlowReactor.h.

◆ m_hk

vector<double> m_hk

protected

temporary storage for species partial molar enthalpies

Definition at line 154 of file FlowReactor.h.

◆ m_ss_rtol

double m_ss_rtol = 1e-7

protected

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

Definition at line 156 of file FlowReactor.h.

◆ m_ss_atol

double m_ss_atol = 1e-14

protected

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

Definition at line 158 of file FlowReactor.h.

◆ m_max_ss_steps

int m_max_ss_steps = 20000

protected

maximum number of steady-state coverage integrator-steps

Definition at line 160 of file FlowReactor.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 162 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

Member Function Documentation

◆ type()

◆ isOde()

◆ timeIsIndependent()

◆ getState()

◆ getStateDae()

◆ initialize()

◆ syncState()

◆ updateState()

◆ eval()

◆ evalDae()

◆ getConstraints()

◆ setMassFlowRate()

◆ speed()

◆ area()

◆ setArea()

◆ surfaceAreaToVolumeRatio()

◆ setSurfaceAreaToVolumeRatio()

◆ inletSurfaceAtol()

◆ setInletSurfaceAtol()

◆ inletSurfaceRtol()

◆ setInletSurfaceRtol()

◆ inletSurfaceMaxSteps()

◆ setInletSurfaceMaxSteps()

◆ inletSurfaceMaxErrorFailures()

◆ setInletSurfaceMaxErrorFailures()

◆ componentIndex()

◆ componentName()

◆ updateSurfaceState()

Member Data Documentation

◆ m_rho

◆ m_u

◆ m_P

◆ m_T

◆ m_offset_Y

◆ m_area

◆ m_sa_to_vol

◆ m_sdot_temp

◆ m_hk

◆ m_ss_rtol

◆ m_ss_atol

◆ m_max_ss_steps

◆ m_max_ss_error_fails