A class for multiphase mixtures. More...

#include <MultiPhase.h>

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 56 of file MultiPhase.h.

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

virtual	~MultiPhase ()=default
	Destructor. More...

void	addPhases (vector< ThermoPhase * > &phases, const vector< double > &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, double 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...

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

size_t	elementIndex (const 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...

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

double	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 (double *const x) const
	Returns the global Species mole fractions. More...

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

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

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

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

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

ThermoPhase &	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...

double	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 string &speciesName, const string &phaseName)
	Return the global index of the species belonging to phase name `phaseName` with species name `speciesName`. More...

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

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

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

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

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

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

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

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

void	equilibrate (const string &XY, const 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 double T)
	Set the temperature [K]. More...

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

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

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

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

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

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

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

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

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

double	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...

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

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

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

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

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

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

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

void	getElemAbundances (double *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, double err, int maxsteps, int maxiter, int loglevel)
	Set the mixture to a state of chemical equilibrium using the MultiPhaseEquil solver. More...

Private Attributes
vector< double >	m_moles
	Vector of the number of moles in each phase. More...

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

DenseMatrix	m_atoms
	Global Stoichiometric Coefficient array. More...

vector< double >	m_moleFractions
	Locally stored vector of mole fractions of all species comprising the MultiPhase object. More...

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

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

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

vector< int >	m_atomicNumber
	Atomic number of each global element. More...

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

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

double	m_temp = 298.15
	Current value of the temperature (kelvin) More...

double	m_press = OneBar
	Current value of the pressure (Pa) More...

size_t	m_nel = 0
	Number of distinct elements in all of the phases. More...

size_t	m_nsp = 0
	Number of distinct species in all of the phases. More...

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

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

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

double	m_Tmin = 1.0
	Minimum temperature for which thermo parameterizations are valid. More...

double	m_Tmax = 100000.0
	Minimum temperature for which thermo parameterizations are valid. More...

vector< double >	m_elemAbundances
	Vector of element abundances. More...

Constructor & Destructor Documentation

◆ MultiPhase()

MultiPhase ( )

default

Constructor.

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

◆ ~MultiPhase()

virtual ~MultiPhase ( )

virtualdefault

Destructor.

Does nothing. Class MultiPhase does not take "ownership" (that is, responsibility for destroying) the phase objects.

Member Function Documentation

◆ addPhases() [1/2]

void addPhases	(	vector< ThermoPhase * > &	phases,
		const vector< double > &	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 30 of file MultiPhase.cpp.

◆ addPhases() [2/2]

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 23 of file MultiPhase.cpp.

◆ addPhase()

void addPhase	(	ThermoPhase *	p,
		double	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 39 of file MultiPhase.cpp.

◆ nElements()

size_t nElements ( ) const

inline

Number of elements.

Definition at line 97 of file MultiPhase.h.

◆ checkElementIndex()

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 703 of file MultiPhase.cpp.

◆ checkElementArraySize()

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 710 of file MultiPhase.cpp.

◆ elementName()

string elementName ( size_t m ) const

Returns the name of the global element m.

Parameters

m	index of the global element

Definition at line 717 of file MultiPhase.cpp.

◆ elementIndex()

size_t elementIndex ( const string & name ) const

Returns the index of the element with name name.

Parameters

name	String name of the global element

Definition at line 722 of file MultiPhase.cpp.

◆ nSpecies()

size_t nSpecies ( ) const

inline

Number of species, summed over all phases.

Definition at line 123 of file MultiPhase.h.

◆ checkSpeciesIndex()

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 732 of file MultiPhase.cpp.

◆ checkSpeciesArraySize()

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 739 of file MultiPhase.cpp.

◆ speciesName()

string speciesName ( const size_t kGlob ) const

Name of species with global index kGlob.

Parameters

kGlob global species index

Definition at line 746 of file MultiPhase.cpp.

◆ nAtoms()

double 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: the number of atoms.

Definition at line 751 of file MultiPhase.cpp.

◆ getMoleFractions()

void getMoleFractions ( double *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 756 of file MultiPhase.cpp.

◆ init()

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 106 of file MultiPhase.cpp.

◆ phaseName()

string phaseName ( const size_t iph ) const

Returns the name of the n'th phase.

Parameters

iph	phase Index

Definition at line 761 of file MultiPhase.cpp.

◆ phaseIndex()

int phaseIndex ( const string & pName ) const

Returns the index, given the phase name.

Parameters

pName Name of the phase

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

Definition at line 766 of file MultiPhase.cpp.

◆ phaseMoles()

double phaseMoles ( const size_t n ) const

Return the number of moles in phase n.

Parameters

n	Index of the phase.

Definition at line 776 of file MultiPhase.cpp.

◆ setPhaseMoles()

void setPhaseMoles	(	const size_t	n,
		const double	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 781 of file MultiPhase.cpp.

◆ phase()

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 149 of file MultiPhase.cpp.

◆ checkPhaseIndex()

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 160 of file MultiPhase.cpp.

◆ checkPhaseArraySize()

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 167 of file MultiPhase.cpp.

◆ speciesMoles()

double speciesMoles ( size_t kGlob ) const

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

Parameters

kGlob Global species index k

Definition at line 174 of file MultiPhase.cpp.

◆ speciesIndex() [1/2]

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 226 of file MultiPhase.h.

◆ speciesIndex() [2/2]

size_t speciesIndex	(	const string &	speciesName,
		const 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: the global index

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

Definition at line 204 of file MultiPhase.cpp.

◆ minTemp()

double 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 246 of file MultiPhase.h.

◆ maxTemp()

double 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 253 of file MultiPhase.h.

◆ charge()

double charge ( ) const

Total charge summed over all phases (Coulombs).

Definition at line 195 of file MultiPhase.cpp.

◆ phaseCharge()

double 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 220 of file MultiPhase.cpp.

◆ elementMoles()

double 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 180 of file MultiPhase.cpp.

◆ getChemPotentials()

void getChemPotentials ( double * 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 231 of file MultiPhase.cpp.

◆ getValidChemPotentials()

void getValidChemPotentials	(	double	not_mu,
		double *	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 241 of file MultiPhase.cpp.

◆ temperature()

double temperature ( ) const

inline

Temperature [K].

Definition at line 328 of file MultiPhase.h.

◆ setTemperature()

void setTemperature ( const double T )

Set the temperature [K].

Parameters

T	value of the temperature (Kelvin)

Definition at line 694 of file MultiPhase.cpp.

◆ setState_TP()

void setState_TP	(	const double	T,
		const double	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 413 of file MultiPhase.cpp.

◆ setState_TPMoles()

void setState_TPMoles	(	const double	T,
		const double	Pres,
		const double *	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 423 of file MultiPhase.cpp.

◆ pressure()

double pressure ( ) const

inline

Pressure [Pa].

Definition at line 388 of file MultiPhase.h.

◆ volume()

double 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 460 of file MultiPhase.cpp.

◆ setPressure()

void setPressure ( double P )

inline

Set the pressure [Pa].

Parameters

P	Set the pressure in the MultiPhase object (Pa)

Definition at line 403 of file MultiPhase.h.

◆ enthalpy()

double enthalpy ( ) const

The enthalpy of the mixture [J].

Definition at line 281 of file MultiPhase.cpp.

◆ IntEnergy()

double IntEnergy ( ) const

The internal energy of the mixture [J].

Definition at line 293 of file MultiPhase.cpp.

◆ entropy()

double entropy ( ) const

The entropy of the mixture [J/K].

Definition at line 305 of file MultiPhase.cpp.

◆ gibbs()

double gibbs ( ) const

The Gibbs function of the mixture [J].

Definition at line 269 of file MultiPhase.cpp.

◆ cp()

double 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 317 of file MultiPhase.cpp.

◆ nPhases()

size_t nPhases ( ) const

inline

Number of phases.

Definition at line 425 of file MultiPhase.h.

◆ solutionSpecies()

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 260 of file MultiPhase.cpp.

◆ speciesPhaseIndex()

size_t speciesPhaseIndex ( const size_t kGlob ) const

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

Parameters

kGlob Global species index.

Returns: the index of the owning phase.

Definition at line 786 of file MultiPhase.cpp.

◆ moleFraction()

double moleFraction ( const size_t kGlob ) const

Returns the mole fraction of global species k.

Parameters

kGlob Index of the global species.

Definition at line 791 of file MultiPhase.cpp.

◆ setPhaseMoleFractions()

void setPhaseMoleFractions	(	const size_t	n,
		const double *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 329 of file MultiPhase.cpp.

◆ setMolesByName() [1/2]

void setMolesByName ( const Composition & xMap )

Set the number of moles of species in the mixture.

Parameters

xMap	Composition 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 342 of file MultiPhase.cpp.

◆ setMolesByName() [2/2]

void setMolesByName ( const 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 352 of file MultiPhase.cpp.

◆ getMoles()

void getMoles ( double * 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 359 of file MultiPhase.cpp.

◆ setMoles()

void setMoles ( const double * 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 374 of file MultiPhase.cpp.

◆ addSpeciesMoles()

void addSpeciesMoles	(	const int	indexS,
		const double	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 404 of file MultiPhase.cpp.

◆ getElemAbundances()

void getElemAbundances ( double * 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 430 of file MultiPhase.cpp.

◆ tempOK()

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 796 of file MultiPhase.cpp.

◆ uploadMoleFractionsFromPhases()

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 801 of file MultiPhase.cpp.

◆ updatePhases()

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 812 of file MultiPhase.cpp.

◆ calcElemAbundances()

void calcElemAbundances ( ) const

private

Calculate the element abundance vector.

Definition at line 438 of file MultiPhase.cpp.

◆ equilibrate_MultiPhaseEquil()

double equilibrate_MultiPhaseEquil	(	int	XY,
		double	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 470 of file MultiPhase.cpp.

Member Data Documentation

◆ m_moles

vector<double> m_moles

private

Vector of the number of moles in each phase.

Length = m_np, number of phases.

Definition at line 568 of file MultiPhase.h.

◆ m_phase

vector<ThermoPhase*> m_phase

private

Vector of the ThermoPhase pointers.

Definition at line 571 of file MultiPhase.h.

◆ m_atoms

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 579 of file MultiPhase.h.

◆ m_moleFractions

vector<double> m_moleFractions

private

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

Definition at line 583 of file MultiPhase.h.

◆ m_spphase

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 590 of file MultiPhase.h.

◆ m_spstart

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 598 of file MultiPhase.h.

◆ m_enames

vector<string> m_enames

private

String names of the global elements.

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

Definition at line 602 of file MultiPhase.h.

◆ m_atomicNumber

vector<int> m_atomicNumber

private

Atomic number of each global element.

Definition at line 605 of file MultiPhase.h.

◆ m_snames

vector<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 609 of file MultiPhase.h.

◆ m_enamemap

map<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 615 of file MultiPhase.h.

◆ m_temp

double m_temp = 298.15

private

Current value of the temperature (kelvin)

Definition at line 618 of file MultiPhase.h.

◆ m_press

double m_press = OneBar

private

Current value of the pressure (Pa)

Definition at line 621 of file MultiPhase.h.

◆ m_nel

size_t m_nel = 0

private

Number of distinct elements in all of the phases.

Definition at line 624 of file MultiPhase.h.

◆ m_nsp

size_t m_nsp = 0

private

Number of distinct species in all of the phases.

Definition at line 627 of file MultiPhase.h.

◆ m_init

bool m_init = false

private

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

Definition at line 630 of file MultiPhase.h.

◆ m_eloc

size_t m_eloc = npos

private

Global ID of the element corresponding to the electronic charge.

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

Definition at line 634 of file MultiPhase.h.

◆ m_temp_OK

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 641 of file MultiPhase.h.

◆ m_Tmin

double m_Tmin = 1.0

private

Minimum temperature for which thermo parameterizations are valid.

Stoichiometric phases are ignored in this determination. units Kelvin

Definition at line 645 of file MultiPhase.h.

◆ m_Tmax

double m_Tmax = 100000.0

private

Minimum temperature for which thermo parameterizations are valid.

Stoichiometric phases are ignored in this determination. units Kelvin

Definition at line 649 of file MultiPhase.h.

◆ m_elemAbundances

vector<double> m_elemAbundances

mutableprivate

Vector of element abundances.

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

Definition at line 656 of file MultiPhase.h.

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

Detailed Description

Public Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ MultiPhase()

◆ ~MultiPhase()

Member Function Documentation

◆ addPhases() [1/2]

◆ addPhases() [2/2]

◆ addPhase()

◆ nElements()

◆ checkElementIndex()

◆ checkElementArraySize()

◆ elementName()

◆ elementIndex()

◆ nSpecies()

◆ checkSpeciesIndex()

◆ checkSpeciesArraySize()

◆ speciesName()

◆ nAtoms()

◆ getMoleFractions()

◆ init()

◆ phaseName()

◆ phaseIndex()

◆ phaseMoles()

◆ setPhaseMoles()

◆ phase()

◆ checkPhaseIndex()

◆ checkPhaseArraySize()

◆ speciesMoles()

◆ speciesIndex() [1/2]

◆ speciesIndex() [2/2]

◆ minTemp()

◆ maxTemp()

◆ charge()

◆ phaseCharge()

◆ elementMoles()

◆ getChemPotentials()

◆ getValidChemPotentials()

◆ temperature()

◆ setTemperature()

◆ setState_TP()

◆ setState_TPMoles()

◆ pressure()

◆ volume()

◆ setPressure()

◆ enthalpy()

◆ IntEnergy()

◆ entropy()

◆ gibbs()

◆ cp()

◆ nPhases()

◆ solutionSpecies()

◆ speciesPhaseIndex()

◆ moleFraction()

◆ setPhaseMoleFractions()

◆ setMolesByName() [1/2]

◆ setMolesByName() [2/2]

◆ getMoles()

◆ setMoles()

◆ addSpeciesMoles()

◆ getElemAbundances()

◆ tempOK()

◆ uploadMoleFractionsFromPhases()

◆ updatePhases()

◆ calcElemAbundances()

◆ equilibrate_MultiPhaseEquil()

Member Data Documentation

◆ m_moles

◆ m_phase

◆ m_atoms

◆ m_moleFractions

◆ m_spphase

◆ m_spstart

◆ m_enames

◆ m_atomicNumber

◆ m_snames

◆ m_enamemap

◆ m_temp