A class for multiphase mixtures. More...

#include <MultiPhase.h>

Collaboration diagram for MultiPhase:

Public Member Functions
	MultiPhase ()
	Constructor. More...

	MultiPhase (const MultiPhase &right)

virtual	~MultiPhase ()
	Destructor. More...

MultiPhase &	operator= (const MultiPhase &right)

void	addPhases (std::vector< ThermoPhase * > &phases, const vector_fp &phaseMoles)
	Add a vector of phases to the mixture. More...

void	addPhases (MultiPhase &mix)
	Add all phases present in 'mix' to this mixture. More...

void	addPhase (ThermoPhase *p, doublereal moles)
	Add a phase to the mixture. More...

size_t	nElements () const
	Number of elements. More...

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements(). More...

std::string	elementName (size_t m) const
	Returns the name of the global element m. More...

size_t	elementIndex (const std::string &name) const
	Returns the index of the element with name name. More...

size_t	nSpecies () const
	Number of species, summed over all phases. More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies(). More...

std::string	speciesName (const size_t kGlob) const
	Name of species with global index kGlob. More...

doublereal	nAtoms (const size_t kGlob, const size_t mGlob) const
	Returns the Number of atoms of global element mGlob in global species kGlob. More...

void	getMoleFractions (doublereal *const x) const
	Returns the global Species mole fractions. More...

void	init ()
	Process phases and build atomic composition array. More...

std::string	phaseName (const size_t iph) const
	Returns the name of the n'th phase. More...

int	phaseIndex (const std::string &pName) const
	Returns the index, given the phase name. More...

doublereal	phaseMoles (const size_t n) const
	Return the number of moles in phase n. More...

void	setPhaseMoles (const size_t n, const doublereal moles)
	Set the number of moles of phase with index n. More...

thermo_t &	phase (size_t n)
	Return a reference to phase n. More...

void	checkPhaseIndex (size_t m) const
	Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More...

void	checkPhaseArraySize (size_t mm) const
	Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More...

doublereal	speciesMoles (size_t kGlob) const
	Returns the moles of global species `k`. units = kmol. More...

size_t	speciesIndex (size_t k, size_t p) const
	Return the global index of the species belonging to phase number `p` with local index `k` within the phase. More...

size_t	speciesIndex (const std::string &speciesName, const std::string &phaseName)
	Return the global index of the species belonging to phase name `phaseName` with species name `speciesName`. More...

doublereal	minTemp () const
	Minimum temperature for which all solution phases have valid thermo data. More...

doublereal	maxTemp () const
	Maximum temperature for which all solution phases have valid thermo data. More...

doublereal	charge () const
	Total charge summed over all phases (Coulombs). More...

doublereal	phaseCharge (size_t p) const
	Charge (Coulombs) of phase with index p. More...

doublereal	elementMoles (size_t m) const
	Total moles of global element m, summed over all phases. More...

void	getChemPotentials (doublereal *mu) const
	Returns a vector of Chemical potentials. More...

void	getValidChemPotentials (doublereal not_mu, doublereal *mu, bool standard=false) const
	Returns a vector of Valid chemical potentials. More...

doublereal	temperature () const
	Temperature [K]. More...

doublereal	equilibrate (int XY, doublereal err=1.0e-9, int maxsteps=1000, int maxiter=200, int loglevel=-99)
	Set the mixture to a state of chemical equilibrium. More...

void	equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a MultiPhase object. More...

void	setTemperature (const doublereal T)
	Set the temperature [K]. More...

void	setState_TP (const doublereal T, const doublereal Pres)
	Set the state of the underlying ThermoPhase objects in one call. More...

void	setState_TPMoles (const doublereal T, const doublereal Pres, const doublereal *Moles)
	Set the state of the underlying ThermoPhase objects in one call. More...

doublereal	pressure () const
	Pressure [Pa]. More...

doublereal	volume () const
	The total mixture volume [m^3]. More...

void	setPressure (doublereal P)
	Set the pressure [Pa]. More...

doublereal	enthalpy () const
	The enthalpy of the mixture [J]. More...

doublereal	IntEnergy () const
	The internal energy of the mixture [J]. More...

doublereal	entropy () const
	The entropy of the mixture [J/K]. More...

doublereal	gibbs () const
	The Gibbs function of the mixture [J]. More...

doublereal	cp () const
	Heat capacity at constant pressure [J/K]. More...

size_t	nPhases () const
	Number of phases. More...

bool	solutionSpecies (size_t kGlob) const
	Return true is species kGlob is a species in a multicomponent solution phase. More...

size_t	speciesPhaseIndex (const size_t kGlob) const
	Returns the phase index of the Kth "global" species. More...

doublereal	moleFraction (const size_t kGlob) const
	Returns the mole fraction of global species k. More...

void	setPhaseMoleFractions (const size_t n, const doublereal *const x)
	Set the Mole fractions of the nth phase. More...

void	setMolesByName (const compositionMap &xMap)
	Set the number of moles of species in the mixture. More...

void	setMolesByName (const std::string &x)
	Set the moles via a string containing their names. More...

void	getMoles (doublereal *molNum) const
	Get the mole numbers of all species in the multiphase object. More...

void	setMoles (const doublereal *n)
	Sets all of the global species mole numbers. More...

void	addSpeciesMoles (const int indexS, const doublereal addedMoles)
	Adds moles of a certain species to the mixture. More...

void	getElemAbundances (doublereal *elemAbundances) const
	Retrieves a vector of element abundances. More...

bool	tempOK (size_t p) const
	Return true if the phase p has valid thermo data for the current temperature. More...

void	uploadMoleFractionsFromPhases ()
	Update the locally-stored composition within this object to match the current compositions of the phase objects. More...

void	updatePhases () const
	Set the states of the phase objects to the locally-stored state within this MultiPhase object. More...

Private Member Functions
void	calcElemAbundances () const
	Calculate the element abundance vector. More...

double	equilibrate_MultiPhaseEquil (int XY, doublereal err, int maxsteps, int maxiter, int loglevel)
	Set the mixture to a state of chemical equilibrium using the MultiPhaseEquil solver. More...

Private Attributes
vector_fp	m_moles
	Vector of the number of moles in each phase. More...

std::vector< ThermoPhase * >	m_phase
	Vector of the ThermoPhase pointers. More...

DenseMatrix	m_atoms
	Global Stoichiometric Coefficient array. More...

vector_fp	m_moleFractions
	Locally stored vector of mole fractions of all species comprising the MultiPhase object. More...

std::vector< size_t >	m_spphase
	Mapping between the global species number and the phase ID. More...

std::vector< size_t >	m_spstart
	Vector of ints containing of first species index in the global list of species for each phase. More...

std::vector< std::string >	m_enames
	String names of the global elements. More...

vector_int	m_atomicNumber
	Atomic number of each element. More...

std::vector< std::string >	m_snames
	Vector of species names in the problem. More...

std::map< std::string, size_t >	m_enamemap
	Returns the global element index, given the element string name. More...

size_t	m_np
	Number of phases in the MultiPhase object. More...

doublereal	m_temp
	Current value of the temperature (kelvin) More...

doublereal	m_press
	Current value of the pressure (Pa) More...

size_t	m_nel
	Number of distinct elements in all of the phases. More...

size_t	m_nsp
	Number of distinct species in all of the phases. More...

bool	m_init
	True if the init() routine has been called, and the MultiPhase frozen. More...

size_t	m_eloc
	Global ID of the element corresponding to the electronic charge. More...

std::vector< bool >	m_temp_OK
	Vector of bools indicating whether temperatures are ok for phases. More...

doublereal	m_Tmin
	Minimum temperature for which thermo parameterizations are valid. More...

doublereal	m_Tmax
	Minimum temperature for which thermo parameterizations are valid. More...

vector_fp	m_elemAbundances
	Vector of element abundances. More...

Detailed Description

A class for multiphase mixtures.

The mixture can contain any number of phases of any type.

This object is the basic tool used by Cantera for use in Multiphase equilibrium calculations.

It is a container for a set of phases. Each phase has a given number of kmoles. Therefore, MultiPhase may be considered an "extrinsic" thermodynamic object, in contrast to the ThermoPhase object, which is an "intrinsic" thermodynamic object.

MultiPhase may be considered to be "upstream" of the ThermoPhase objects in the sense that setting a property within MultiPhase, such as temperature, pressure, or species mole number, affects the underlying ThermoPhase object, but not the other way around.

All phases have the same temperature and pressure, and a specified number of moles for each phase. The phases do not need to have the same elements. For example, a mixture might consist of a gaseous phase with elements (H, C, O, N), a solid carbon phase containing only element C, etc. A master element set will be constructed for the mixture that is the intersection of the elements of each phase.

Below, reference is made to global species and global elements. These refer to the collective species and elements encompassing all of the phases tracked by the object.

The global element list kept by this object is an intersection of the element lists of all the phases that comprise the MultiPhase.

The global species list kept by this object is a concatenated list of all of the species in all the phases that comprise the MultiPhase. The ordering of species is contiguous with respect to the phase id.

Definition at line 53 of file MultiPhase.h.

Constructor & Destructor Documentation

MultiPhase ( )

Constructor.

The constructor takes no arguments, since phases are added using method addPhase().

Definition at line 18 of file MultiPhase.cpp.

virtual ~MultiPhase ( )

inlinevirtual

Destructor.

Does nothing. Class MultiPhase does not take "ownership" (i.e. responsibility for destroying) the phase objects.

Definition at line 67 of file MultiPhase.h.

Member Function Documentation

void addPhases	(	std::vector< ThermoPhase * > &	phases,
		const vector_fp &	phaseMoles
	)

Add a vector of phases to the mixture.

See the single addPhases command. This just does a bunch of phases at one time

Parameters

phases	Vector of pointers to phases
phaseMoles	Vector of mole numbers in each phase (kmol)

Definition at line 80 of file MultiPhase.cpp.

References MultiPhase::addPhase(), and MultiPhase::init().

void addPhases ( MultiPhase & mix )

Add all phases present in 'mix' to this mixture.

Parameters

mix	Add all of the phases in another MultiPhase object to the current object.

Definition at line 72 of file MultiPhase.cpp.

References MultiPhase::addPhase(), MultiPhase::m_moles, MultiPhase::m_np, and MultiPhase::m_phase.

void addPhase	(	ThermoPhase *	p,
		doublereal	moles
	)

Add a phase to the mixture.

This function must be called before the init() function is called, which serves to freeze the MultiPhase.

Parameters

p	pointer to the phase object
moles	total number of moles of all species in this phase

Definition at line 91 of file MultiPhase.cpp.

References Phase::atomicNumber(), Phase::elementName(), MultiPhase::m_atomicNumber, MultiPhase::m_eloc, MultiPhase::m_enamemap, MultiPhase::m_enames, MultiPhase::m_init, MultiPhase::m_moles, MultiPhase::m_nel, MultiPhase::m_np, MultiPhase::m_nsp, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_temp, MultiPhase::m_temp_OK, MultiPhase::m_Tmax, MultiPhase::m_Tmin, ThermoPhase::maxTemp(), ThermoPhase::minTemp(), Phase::nElements(), Phase::nSpecies(), ThermoPhase::pressure(), and Phase::temperature().

Referenced by MultiPhase::addPhases(), Cantera::equilibrate(), ThermoPhase::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::setInitialMoles(), and Cantera::vcs_equilibrate().

size_t nElements ( ) const

inline

Number of elements.

Definition at line 98 of file MultiPhase.h.

References MultiPhase::m_nel.

Referenced by Cantera::BasisOptimize(), Cantera::ElemRearrange(), and MultiPhaseEquil::MultiPhaseEquil().

void checkElementIndex ( size_t m ) const

Check that the specified element index is in range.

Throws an exception if m is greater than nElements()-1

Definition at line 861 of file MultiPhase.cpp.

References MultiPhase::m_nel.

void checkElementArraySize ( size_t mm ) const

Check that an array size is at least nElements().

Throws an exception if mm is less than nElements(). Used before calls which take an array pointer.

Definition at line 868 of file MultiPhase.cpp.

References MultiPhase::m_nel.

std::string elementName ( size_t m ) const

Returns the name of the global element m.

Parameters

m	index of the global element

Definition at line 875 of file MultiPhase.cpp.

References MultiPhase::m_enames.

Referenced by Cantera::BasisOptimize(), Cantera::ElemRearrange(), and MultiPhaseEquil::MultiPhaseEquil().

size_t elementIndex ( const std::string & name ) const

Returns the index of the element with name name.

Parameters

name	String name of the global element

Definition at line 880 of file MultiPhase.cpp.

References MultiPhase::m_enames, MultiPhase::m_nel, and Cantera::npos.

size_t nSpecies ( ) const

inline

Number of species, summed over all phases.

Definition at line 124 of file MultiPhase.h.

References MultiPhase::m_nsp.

Referenced by Cantera::BasisOptimize(), Cantera::ElemRearrange(), MultiPhase::getValidChemPotentials(), MultiPhaseEquil::MultiPhaseEquil(), MultiPhase::setMolesByName(), MultiPhase::solutionSpecies(), and Cantera::vcs_Cantera_to_vprob().

void checkSpeciesIndex ( size_t k ) const

Check that the specified species index is in range.

Throws an exception if k is greater than nSpecies()-1

Definition at line 890 of file MultiPhase.cpp.

References MultiPhase::m_nsp.

void checkSpeciesArraySize ( size_t kk ) const

Check that an array size is at least nSpecies().

Throws an exception if kk is less than nSpecies(). Used before calls which take an array pointer.

Definition at line 897 of file MultiPhase.cpp.

References MultiPhase::m_nsp.

std::string speciesName ( const size_t kGlob ) const

Name of species with global index kGlob.

Parameters

kGlob global species index

Definition at line 904 of file MultiPhase.cpp.

References MultiPhase::m_snames.

Referenced by Cantera::BasisOptimize(), MultiPhaseEquil::MultiPhaseEquil(), MultiPhase::setMolesByName(), and Cantera::vcs_Cantera_to_vprob().

doublereal nAtoms	(	const size_t	kGlob,
		const size_t	mGlob
	)		const

Returns the Number of atoms of global element mGlob in global species kGlob.

Parameters

kGlob	global species index
mGlob	global element index

Returns: returns the number of atoms.

Definition at line 909 of file MultiPhase.cpp.

References MultiPhase::m_atoms.

Referenced by Cantera::BasisOptimize(), Cantera::ElemRearrange(), MultiPhaseEquil::getComponents(), and MultiPhaseEquil::MultiPhaseEquil().

void getMoleFractions ( doublereal *const x ) const

Returns the global Species mole fractions.

Write the array of species mole fractions into array x. The mole fractions are normalized to sum to one in each phase.

Parameters

x	vector of mole fractions. Length = number of global species.

Definition at line 914 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions.

void init ( )

Process phases and build atomic composition array.

This method must be called after all phases are added, before doing anything else with the mixture. After init() has been called, no more phases may be added.

Definition at line 160 of file MultiPhase.cpp.

References Phase::elementIndex(), MultiPhase::m_atomicNumber, MultiPhase::m_atoms, MultiPhase::m_elemAbundances, MultiPhase::m_eloc, MultiPhase::m_enames, MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_nel, MultiPhase::m_np, MultiPhase::m_nsp, MultiPhase::m_phase, MultiPhase::m_snames, MultiPhase::m_spphase, MultiPhase::m_spstart, Phase::nAtoms(), Cantera::npos, Phase::nSpecies(), DenseMatrix::resize(), Phase::speciesName(), MultiPhase::updatePhases(), and MultiPhase::uploadMoleFractionsFromPhases().

Referenced by MultiPhase::addPhases(), Cantera::equilibrate(), ThermoPhase::equilibrate(), MultiPhase::equilibrate_MultiPhaseEquil(), ChemEquil::estimateElementPotentials(), MultiPhase::phase(), ChemEquil::setInitialMoles(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), MultiPhase::setState_TP(), MultiPhase::setTemperature(), MultiPhase::speciesIndex(), Cantera::vcs_determine_PhaseStability(), Cantera::vcs_equilibrate(), and Cantera::vcs_equilibrate_1().

std::string phaseName ( const size_t iph ) const

Returns the name of the n'th phase.

Parameters

iph	phase Index

Definition at line 919 of file MultiPhase.cpp.

References Phase::id(), and MultiPhase::m_phase.

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability().

int phaseIndex ( const std::string & pName ) const

Returns the index, given the phase name.

Parameters

pName Name of the phase

Returns: returns the index. A value of -1 means the phase isn't in the object.

Definition at line 925 of file MultiPhase.cpp.

References Phase::id(), MultiPhase::m_np, and MultiPhase::m_phase.

Referenced by MultiPhase::speciesIndex().

doublereal phaseMoles ( const size_t n ) const

Return the number of moles in phase n.

Parameters

n	Index of the phase.

Definition at line 938 of file MultiPhase.cpp.

References MultiPhase::m_moles.

Referenced by MultiPhaseEquil::computeReactionSteps(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), and Cantera::operator<<().

void setPhaseMoles	(	const size_t	n,
		const doublereal	moles
	)

Set the number of moles of phase with index n.

Parameters

n	Index of the phase
moles	Number of moles in the phase (kmol)

Definition at line 943 of file MultiPhase.cpp.

References MultiPhase::m_moles.

Referenced by vcs_MultiPhaseEquil::equilibrate_TP().

ThermoPhase & phase ( size_t n )

Return a reference to phase n.

The state of phase n is also updated to match the state stored locally in the mixture object.

Parameters

n	Phase Index

Returns: Reference to the ThermoPhase object for the phase

Definition at line 222 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_spstart, and MultiPhase::m_temp.

Referenced by MultiPhaseEquil::computeReactionSteps(), vcs_MultiPhaseEquil::equilibrate_TP(), Cantera::operator<<(), vcs_MultiPhaseEquil::reportCSV(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

void checkPhaseIndex ( size_t m ) const

Check that the specified phase index is in range Throws an exception if m is greater than nPhases()

Definition at line 233 of file MultiPhase.cpp.

References MultiPhase::nPhases().

void checkPhaseArraySize ( size_t mm ) const

Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases().

Used before calls which take an array pointer.

Definition at line 240 of file MultiPhase.cpp.

References MultiPhase::nPhases().

doublereal speciesMoles ( size_t kGlob ) const

Returns the moles of global species k. units = kmol.

Parameters

kGlob Global species index k

Definition at line 247 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_moles, and MultiPhase::m_spphase.

Referenced by MultiPhaseEquil::computeReactionSteps(), MultiPhaseEquil::MultiPhaseEquil(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

size_t speciesIndex	(	size_t	k,
		size_t	p
	)		const

inline

Return the global index of the species belonging to phase number p with local index k within the phase.

Parameters

k	local index of the species within the phase
p	index of the phase

Definition at line 230 of file MultiPhase.h.

References MultiPhase::m_spstart.

Referenced by MultiPhase::elementMoles(), MultiPhase::phaseCharge(), and vcs_MultiPhaseEquil::reportCSV().

size_t speciesIndex	(	const std::string &	speciesName,
		const std::string &	phaseName
	)

Return the global index of the species belonging to phase name phaseName with species name speciesName.

Parameters

speciesName	Species Name
phaseName	Phase Name

Returns: returns the global index

If the species or phase name is not recognized, this routine throws a CanteraError.

Definition at line 279 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_phase, MultiPhase::m_spstart, Cantera::npos, and MultiPhase::phaseIndex().

doublereal minTemp ( ) const

inline

Minimum temperature for which all solution phases have valid thermo data.

Stoichiometric phases are not considered, since they may have thermo data only valid for conditions for which they are stable.

Definition at line 250 of file MultiPhase.h.

References MultiPhase::m_Tmin.

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TV(), and MultiPhase::updatePhases().

doublereal maxTemp ( ) const

inline

Maximum temperature for which all solution phases have valid thermo data.

Stoichiometric phases are not considered, since they may have thermo data only valid for conditions for which they are stable.

Definition at line 257 of file MultiPhase.h.

References MultiPhase::m_Tmax.

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TV(), and MultiPhase::updatePhases().

doublereal charge ( ) const

Total charge summed over all phases (Coulombs).

Definition at line 269 of file MultiPhase.cpp.

References MultiPhase::m_np, and MultiPhase::phaseCharge().

doublereal phaseCharge ( size_t p ) const

Charge (Coulombs) of phase with index p.

The net charge is computed as

\[ Q_p = N_p \sum_k F z_k X_k \]

where the sum runs only over species in phase p.

Parameters

p	index of the phase for which the charge is desired.

Definition at line 295 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_phase, and MultiPhase::speciesIndex().

Referenced by MultiPhase::charge().

doublereal elementMoles ( size_t m ) const

Total moles of global element m, summed over all phases.

Parameters

m	Index of the global element

Definition at line 253 of file MultiPhase.cpp.

References MultiPhase::m_atoms, MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::speciesIndex().

Referenced by MultiPhaseEquil::MultiPhaseEquil().

void getChemPotentials ( doublereal * mu ) const

Returns a vector of Chemical potentials.

Write into array mu the chemical potentials of all species [J/kmol]. The chemical potentials are related to the activities by

\( \mu_k = \mu_k^0(T, P) + RT \ln a_k. \).

Parameters

mu	Chemical potential vector. Length = num global species. Units = J/kmol.

Definition at line 306 of file MultiPhase.cpp.

References MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability().

void getValidChemPotentials	(	doublereal	not_mu,
		doublereal *	mu,
		bool	standard = `false`
	)		const

Returns a vector of Valid chemical potentials.

Write into array mu the chemical potentials of all species with thermo data valid for the current temperature [J/kmol]. For other species, set the chemical potential to the value not_mu. If standard is set to true, then the values returned are standard chemical potentials.

This method is designed for use in computing chemical equilibrium by Gibbs minimization. For solution phases (more than one species), this does the same thing as getChemPotentials. But for stoichiometric phases, this writes into array mu the user-specified value not_mu instead of the chemical potential if the temperature is outside the range for which the thermo data for the one species in the phase are valid. The need for this arises since many condensed phases have thermo data fit only for the temperature range for which they are stable. For example, in the NASA database, the fits for H2O(s) are only done up to 0 C, the fits for H2O(L) are only done from 0 C to 100 C, etc. Using the polynomial fits outside the range for which the fits were done can result in spurious chemical potentials, and can lead to condensed phases appearing when in fact they should be absent.

By setting not_mu to a large positive value, it is possible to force routines which seek to minimize the Gibbs free energy of the mixture to zero out any phases outside the temperature range for which their thermo data are valid.

Parameters

not_mu	Value of the chemical potential to set species in phases, for which the thermo data is not valid
mu	Vector of chemical potentials. length = Global species, units = J kmol-1
standard	If this method is called with standard set to true, then the composition-independent standard chemical potentials are returned instead of the composition- dependent chemical potentials.

Definition at line 316 of file MultiPhase.cpp.

References MultiPhase::m_np, MultiPhase::m_phase, MultiPhase::nSpecies(), MultiPhase::tempOK(), and MultiPhase::updatePhases().

Referenced by MultiPhaseEquil::computeReactionSteps(), MultiPhaseEquil::setInitialMoles(), and MultiPhaseEquil::stepComposition().

doublereal temperature ( ) const

inline

Temperature [K].

Definition at line 334 of file MultiPhase.h.

References MultiPhase::m_temp.

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability(), vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), vcs_MultiPhaseEquil::equilibrate_SP(), vcs_MultiPhaseEquil::equilibrate_TP(), MultiPhaseEquil::MultiPhaseEquil(), vcs_MultiPhaseEquil::reportCSV(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

double equilibrate	(	int	XY,
		doublereal	err = `1.0e-9`,
		int	maxsteps = `1000`,
		int	maxiter = `200`,
		int	loglevel = `-99`
	)

Set the mixture to a state of chemical equilibrium.

Parameters

XY	Integer flag specifying properties to hold fixed.
err	Error tolerance for \(\Delta \mu/RT \) for all reactions. Also used as the relative error tolerance for the outer loop.
maxsteps	Maximum number of steps to take in solving the fixed TP problem.
maxiter	Maximum number of "outer" iterations for problems holding fixed something other than (T,P).
loglevel	Level of diagnostic output

Definition at line 561 of file MultiPhase.cpp.

References MultiPhase::equilibrate_MultiPhaseEquil(), and Cantera::warn_deprecated().

Referenced by Cantera::equilibrate(), ThermoPhase::equilibrate(), and Cantera::vcs_equilibrate_1().

void setTemperature ( const doublereal T )

Set the temperature [K].

Parameters

T	value of the temperature (Kelvin)

Definition at line 852 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_temp, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate_HP(), MultiPhase::equilibrate_MultiPhaseEquil(), vcs_MultiPhaseEquil::equilibrate_SP(), and vcs_MultiPhaseEquil::equilibrate_TV().

void setState_TP	(	const doublereal	T,
		const doublereal	Pres
	)

Set the state of the underlying ThermoPhase objects in one call.

Parameters

T	Temperature of the system (kelvin)
Pres	pressure of the system (pascal)

Definition at line 499 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_press, MultiPhase::m_temp, and MultiPhase::updatePhases().

void setState_TPMoles	(	const doublereal	T,
		const doublereal	Pres,
		const doublereal *	Moles
	)

Set the state of the underlying ThermoPhase objects in one call.

Parameters

T	Temperature of the system (kelvin)
Pres	pressure of the system (pascal)
Moles	Vector of mole numbers of all the species in all the phases (kmol)

Definition at line 509 of file MultiPhase.cpp.

References MultiPhase::m_press, MultiPhase::m_temp, and MultiPhase::setMoles().

doublereal pressure ( ) const

inline

Pressure [Pa].

Definition at line 409 of file MultiPhase.h.

References MultiPhase::m_press.

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability(), MultiPhase::equilibrate_MultiPhaseEquil(), vcs_MultiPhaseEquil::equilibrate_TP(), vcs_MultiPhaseEquil::equilibrate_TV(), MultiPhaseEquil::MultiPhaseEquil(), vcs_MultiPhaseEquil::reportCSV(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

doublereal volume ( ) const

The total mixture volume [m^3].

Returns the cumulative sum of the volumes of all the phases in the mixture.

Definition at line 550 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, and MultiPhase::m_phase.

Referenced by MultiPhase::equilibrate_MultiPhaseEquil(), vcs_MultiPhaseEquil::equilibrate_TV(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

void setPressure ( doublereal P )

inline

Set the pressure [Pa].

Parameters

P	Set the pressure in the MultiPhase object (Pa)

Definition at line 424 of file MultiPhase.h.

References MultiPhase::m_press, and MultiPhase::updatePhases().

Referenced by MultiPhase::equilibrate_MultiPhaseEquil(), and vcs_MultiPhaseEquil::equilibrate_TV().

doublereal enthalpy ( ) const

The enthalpy of the mixture [J].

Definition at line 359 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_HP(), and MultiPhase::equilibrate_MultiPhaseEquil().

doublereal IntEnergy ( ) const

The internal energy of the mixture [J].

Definition at line 372 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate(), and vcs_MultiPhaseEquil::equilibrate_HP().

doublereal entropy ( ) const

The entropy of the mixture [J/K].

Definition at line 385 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by vcs_MultiPhaseEquil::equilibrate(), MultiPhase::equilibrate_MultiPhaseEquil(), and vcs_MultiPhaseEquil::equilibrate_SP().

doublereal gibbs ( ) const

The Gibbs function of the mixture [J].

Definition at line 346 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

doublereal cp ( ) const

Heat capacity at constant pressure [J/K].

Note that this does not account for changes in composition of the mixture with temperature.

Definition at line 398 of file MultiPhase.cpp.

References MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and MultiPhase::updatePhases().

Referenced by MultiPhase::equilibrate_MultiPhaseEquil().

size_t nPhases ( ) const

inline

Number of phases.

Definition at line 446 of file MultiPhase.h.

References MultiPhase::m_np.

Referenced by MultiPhase::checkPhaseArraySize(), MultiPhase::checkPhaseIndex(), MultiPhaseEquil::MultiPhaseEquil(), Cantera::operator<<(), Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

bool solutionSpecies ( size_t kGlob ) const

Return true is species kGlob is a species in a multicomponent solution phase.

Parameters

kGlob index of the global species

Definition at line 337 of file MultiPhase.cpp.

References MultiPhase::m_phase, MultiPhase::m_spphase, and MultiPhase::nSpecies().

Referenced by MultiPhaseEquil::getComponents(), and MultiPhaseEquil::MultiPhaseEquil().

size_t speciesPhaseIndex ( const size_t kGlob ) const

Returns the phase index of the Kth "global" species.

Parameters

kGlob Global species index.

Returns: Returns the index of the owning phase.

Definition at line 948 of file MultiPhase.cpp.

References MultiPhase::m_spphase.

Referenced by MultiPhaseEquil::computeReactionSteps(), and MultiPhaseEquil::MultiPhaseEquil().

doublereal moleFraction ( const size_t kGlob ) const

Returns the mole fraction of global species k.

Parameters

kGlob Index of the global species.

Definition at line 953 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions.

Referenced by Cantera::vcs_Cantera_to_vprob(), and Cantera::vcs_Cantera_update_vprob().

void setPhaseMoleFractions	(	const size_t	n,
		const doublereal *const	x
	)

Set the Mole fractions of the nth phase.

This function sets the mole fractions of the nth phase. Note, the mole number of the phase stays constant

Parameters

n	index of the phase
x	Vector of input mole fractions.

Definition at line 411 of file MultiPhase.cpp.

References MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_spstart, MultiPhase::m_temp, Phase::nSpecies(), and ThermoPhase::setState_TPX().

void setMolesByName ( const compositionMap & xMap )

Set the number of moles of species in the mixture.

Parameters

xMap	CompositionMap of the species with nonzero mole numbers. Mole numbers that are less than or equal to zero will be set to zero. units = kmol.

Definition at line 424 of file MultiPhase.cpp.

References DATA_PTR, Cantera::getValue(), MultiPhase::nSpecies(), MultiPhase::setMoles(), and MultiPhase::speciesName().

Referenced by MultiPhase::setMolesByName().

void setMolesByName ( const std::string & x )

Set the moles via a string containing their names.

The string x is in the form of a composition map. Species which are not listed are set to zero.

Parameters

x	string x in the form of a composition map where values are the moles of the species.

Definition at line 434 of file MultiPhase.cpp.

References MultiPhase::m_snames, Cantera::parseCompString(), and MultiPhase::setMolesByName().

void getMoles ( doublereal * molNum ) const

Get the mole numbers of all species in the multiphase object.

Parameters

[out] molNum Vector of doubles of length nSpecies containing the global mole numbers (kmol).

Definition at line 441 of file MultiPhase.cpp.

References MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, and Phase::nSpecies().

Referenced by MultiPhase::addSpeciesMoles(), and Cantera::BasisOptimize().

void setMoles ( const doublereal * n )

Sets all of the global species mole numbers.

The state of each phase object is also updated to have the specified composition and the mixture temperature and pressure.

Parameters

n	Vector of doubles of length nSpecies containing the global mole numbers (kmol).

Definition at line 459 of file MultiPhase.cpp.

References DATA_PTR, Phase::getMoleFractions(), MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_np, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_temp, Phase::nSpecies(), and ThermoPhase::setState_TPX().

Referenced by MultiPhase::addSpeciesMoles(), MultiPhaseEquil::finish(), MultiPhase::setMolesByName(), and MultiPhase::setState_TPMoles().

void addSpeciesMoles	(	const int	indexS,
		const doublereal	addedMoles
	)

Adds moles of a certain species to the mixture.

Parameters

indexS	Index of the species in the MultiPhase object
addedMoles	Value of the moles that are added to the species.

Definition at line 490 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::getMoles(), MultiPhase::m_nsp, and MultiPhase::setMoles().

void getElemAbundances ( doublereal * elemAbundances ) const

Retrieves a vector of element abundances.

Parameters

elemAbundances Vector of element abundances Length = number of elements in the MultiPhase object. Index is the global element index. Units is in kmol.

Definition at line 517 of file MultiPhase.cpp.

References MultiPhase::calcElemAbundances(), MultiPhase::m_elemAbundances, and MultiPhase::m_nel.

bool tempOK ( size_t p ) const

Return true if the phase p has valid thermo data for the current temperature.

Parameters

p	Index of the phase.

Definition at line 958 of file MultiPhase.cpp.

References MultiPhase::m_temp_OK.

Referenced by MultiPhase::getValidChemPotentials(), and MultiPhaseEquil::MultiPhaseEquil().

void uploadMoleFractionsFromPhases ( )

Update the locally-stored composition within this object to match the current compositions of the phase objects.

Query the underlying ThermoPhase objects for their mole fractions and fill in the mole fraction vector of this current object. Adjust element compositions within this object to match.

This is an upload operation in the sense that we are taking downstream information (ThermoPhase object info) and applying it to an upstream object (MultiPhase object).

Definition at line 963 of file MultiPhase.cpp.

References MultiPhase::calcElemAbundances(), DATA_PTR, Phase::getMoleFractions(), MultiPhase::m_moleFractions, MultiPhase::m_np, MultiPhase::m_phase, and Phase::nSpecies().

Referenced by vcs_MultiPhaseEquil::determine_PhaseStability(), vcs_MultiPhaseEquil::equilibrate_TP(), and MultiPhase::init().

void updatePhases ( ) const

Set the states of the phase objects to the locally-stored state within this MultiPhase object.

This method sets each phase to the mixture temperature and pressure, and sets the phase mole fractions based on the mixture mole numbers.

This is an download operation in the sense that we are taking upstream object information (MultiPhase object) and applying it to downstream objects (ThermoPhase object information)

Therefore, the term, "update", is appropriate for a downstream operation.

Definition at line 974 of file MultiPhase.cpp.

References DATA_PTR, MultiPhase::m_moleFractions, MultiPhase::m_np, MultiPhase::m_phase, MultiPhase::m_press, MultiPhase::m_temp, MultiPhase::m_temp_OK, MultiPhase::maxTemp(), and MultiPhase::minTemp().

Referenced by MultiPhase::cp(), MultiPhase::enthalpy(), MultiPhase::entropy(), MultiPhase::equilibrate(), MultiPhase::getChemPotentials(), MultiPhase::getValidChemPotentials(), MultiPhase::gibbs(), MultiPhase::init(), MultiPhase::IntEnergy(), MultiPhase::setPressure(), MultiPhase::setState_TP(), and MultiPhase::setTemperature().

void calcElemAbundances ( ) const

private

Calculate the element abundance vector.

Definition at line 526 of file MultiPhase.cpp.

References MultiPhase::m_atoms, MultiPhase::m_elemAbundances, MultiPhase::m_moleFractions, MultiPhase::m_moles, MultiPhase::m_nel, MultiPhase::m_np, MultiPhase::m_phase, and Phase::nSpecies().

Referenced by MultiPhase::getElemAbundances(), and MultiPhase::uploadMoleFractionsFromPhases().

double equilibrate_MultiPhaseEquil	(	int	XY,
		doublereal	err,
		int	maxsteps,
		int	maxiter,
		int	loglevel
	)

private

Set the mixture to a state of chemical equilibrium using the MultiPhaseEquil solver.

Parameters

XY	Integer flag specifying properties to hold fixed.
err	Error tolerance for \(\Delta \mu/RT \) for all reactions. Also used as the relative error tolerance for the outer loop.
maxsteps	Maximum number of steps to take in solving the fixed TP problem.
maxiter	Maximum number of "outer" iterations for problems holding fixed something other than (T,P).
loglevel	Level of diagnostic output

Definition at line 570 of file MultiPhase.cpp.

References MultiPhase::cp(), MultiPhase::enthalpy(), MultiPhase::entropy(), MultiPhase::init(), MultiPhase::m_init, MultiPhase::m_temp, MultiPhase::m_Tmax, MultiPhase::m_Tmin, MultiPhase::pressure(), CanteraError::save(), MultiPhase::setPressure(), MultiPhase::setTemperature(), Cantera::Undef, and MultiPhase::volume().

Referenced by MultiPhase::equilibrate().

Member Data Documentation

vector_fp m_moles

private

Vector of the number of moles in each phase.

Length = m_np, number of phases.

Definition at line 592 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::addPhases(), MultiPhase::calcElemAbundances(), MultiPhase::cp(), MultiPhase::elementMoles(), MultiPhase::enthalpy(), MultiPhase::entropy(), MultiPhase::equilibrate(), MultiPhase::getMoles(), MultiPhase::gibbs(), MultiPhase::IntEnergy(), MultiPhase::phaseCharge(), MultiPhase::phaseMoles(), MultiPhase::setMoles(), MultiPhase::setPhaseMoles(), MultiPhase::speciesMoles(), and MultiPhase::volume().

std::vector<ThermoPhase*> m_phase

private

DenseMatrix m_atoms

private

Global Stoichiometric Coefficient array.

This is a two dimensional array m_atoms(m, k). The first index is the global element index. The second index, k, is the global species index. The value is the number of atoms of type m in species k.

Definition at line 603 of file MultiPhase.h.

Referenced by MultiPhase::calcElemAbundances(), MultiPhase::elementMoles(), MultiPhase::init(), and MultiPhase::nAtoms().

vector_fp m_moleFractions

private

Locally stored vector of mole fractions of all species comprising the MultiPhase object.

Definition at line 609 of file MultiPhase.h.

Referenced by MultiPhase::calcElemAbundances(), MultiPhase::elementMoles(), MultiPhase::equilibrate(), MultiPhase::getMoleFractions(), MultiPhase::getMoles(), MultiPhase::init(), MultiPhase::moleFraction(), MultiPhase::phase(), MultiPhase::phaseCharge(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), MultiPhase::speciesMoles(), MultiPhase::updatePhases(), and MultiPhase::uploadMoleFractionsFromPhases().

std::vector<size_t> m_spphase

private

Mapping between the global species number and the phase ID.

m_spphase[kGlobal] = iPhase Length = number of global species

Definition at line 616 of file MultiPhase.h.

Referenced by MultiPhase::init(), MultiPhase::solutionSpecies(), MultiPhase::speciesMoles(), and MultiPhase::speciesPhaseIndex().

std::vector<size_t> m_spstart

private

Vector of ints containing of first species index in the global list of species for each phase.

kfirst = m_spstart[ip], kfirst is the index of the first species in the ip'th phase.

Definition at line 624 of file MultiPhase.h.

Referenced by MultiPhase::init(), MultiPhase::phase(), MultiPhase::setPhaseMoleFractions(), and MultiPhase::speciesIndex().

std::vector<std::string> m_enames

private

String names of the global elements.

This has a length equal to the number of global elements.

Definition at line 630 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::elementIndex(), MultiPhase::elementName(), and MultiPhase::init().

vector_int m_atomicNumber

private

Atomic number of each element.

This is the atomic number of each global element.

Definition at line 636 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), and MultiPhase::init().

std::vector<std::string> m_snames

private

Vector of species names in the problem.

Vector is over all species defined in the object, the global species index.

Definition at line 643 of file MultiPhase.h.

Referenced by MultiPhase::init(), MultiPhase::setMolesByName(), and MultiPhase::speciesName().

std::map<std::string, size_t> m_enamemap

private

Returns the global element index, given the element string name.

-> used in the construction. However, wonder if it needs to be global.

Definition at line 649 of file MultiPhase.h.

Referenced by MultiPhase::addPhase().

size_t m_np

private

doublereal m_temp

private

Current value of the temperature (kelvin)

Definition at line 655 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::equilibrate(), MultiPhase::equilibrate_MultiPhaseEquil(), MultiPhase::phase(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), MultiPhase::setState_TP(), MultiPhase::setState_TPMoles(), MultiPhase::setTemperature(), MultiPhase::temperature(), and MultiPhase::updatePhases().

doublereal m_press

private

Current value of the pressure (Pa)

Definition at line 658 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::equilibrate(), MultiPhase::phase(), MultiPhase::pressure(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), MultiPhase::setPressure(), MultiPhase::setState_TP(), MultiPhase::setState_TPMoles(), and MultiPhase::updatePhases().

size_t m_nel

private

Number of distinct elements in all of the phases.

Definition at line 661 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::calcElemAbundances(), MultiPhase::checkElementArraySize(), MultiPhase::checkElementIndex(), MultiPhase::elementIndex(), MultiPhase::getElemAbundances(), MultiPhase::init(), and MultiPhase::nElements().

size_t m_nsp

private

Number of distinct species in all of the phases.

Definition at line 664 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::addSpeciesMoles(), MultiPhase::checkSpeciesArraySize(), MultiPhase::checkSpeciesIndex(), MultiPhase::init(), and MultiPhase::nSpecies().

bool m_init

private

True if the init() routine has been called, and the MultiPhase frozen.

Definition at line 667 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::equilibrate_MultiPhaseEquil(), MultiPhase::init(), MultiPhase::phase(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), MultiPhase::setState_TP(), MultiPhase::setTemperature(), and MultiPhase::speciesIndex().

size_t m_eloc

private

Global ID of the element corresponding to the electronic charge.

If there is none, then this is equal to -1

Definition at line 673 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), and MultiPhase::init().

std::vector<bool> m_temp_OK

mutableprivate

Vector of bools indicating whether temperatures are ok for phases.

If the current temperature is outside the range of valid temperatures for the phase thermodynamics, the phase flag is set to false.

Definition at line 680 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::tempOK(), and MultiPhase::updatePhases().

doublereal m_Tmin

private

Minimum temperature for which thermo parameterizations are valid.

Stoichiometric phases are ignored in this determination. units Kelvin

Definition at line 687 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::equilibrate_MultiPhaseEquil(), and MultiPhase::minTemp().

doublereal m_Tmax

private

Minimum temperature for which thermo parameterizations are valid.

Stoichiometric phases are ignored in this determination. units Kelvin

Definition at line 693 of file MultiPhase.h.

Referenced by MultiPhase::addPhase(), MultiPhase::equilibrate_MultiPhaseEquil(), and MultiPhase::maxTemp().

vector_fp m_elemAbundances

mutableprivate

Vector of element abundances.

m_elemAbundances[mGlobal] = kmol of element mGlobal summed over all species in all phases.

Definition at line 700 of file MultiPhase.h.

Referenced by MultiPhase::calcElemAbundances(), MultiPhase::getElemAbundances(), and MultiPhase::init().

The documentation for this class was generated from the following files:

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation