Derived class for pressure dependent standard states of an ideal gas species. More...

#include <PDSS_IonsFromNeutral.h>

Inheritance diagram for PDSS_IonsFromNeutral:

Collaboration diagram for PDSS_IonsFromNeutral:

Public Member Functions
Constructors
	PDSS_IonsFromNeutral (VPStandardStateTP *tp, size_t spindex)
	Constructor. More...

	PDSS_IonsFromNeutral (VPStandardStateTP *tp, size_t spindex, const std::string &inputFile, const std::string &id="")
	Constructor that initializes the object by examining the input file of the ThermoPhase object. More...

	PDSS_IonsFromNeutral (VPStandardStateTP *vptp_ptr, size_t spindex, const XML_Node &speciesNode, const XML_Node &phaseRef, bool spInstalled)
	Constructor that initializes the object by examining the input file of the ThermoPhase object. More...

	PDSS_IonsFromNeutral (const PDSS_IonsFromNeutral &b)
	Copy Constructor. More...

PDSS_IonsFromNeutral &	operator= (const PDSS_IonsFromNeutral &b)
	Assignment operator. More...

virtual PDSS *	duplMyselfAsPDSS () const
	Duplication routine for objects which inherit from PDSS. More...

virtual void	initAllPtrs (VPStandardStateTP vptp_ptr, VPSSMgr vpssmgr_ptr, SpeciesThermo *spthermo_ptr)
	Initialize or Reinitialize all shallow pointers in the object. More...

Molar Thermodynamic Properties of the Species Standard State in the Solution
virtual doublereal	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT. More...

virtual doublereal	intEnergy_mole () const
	Return the molar internal Energy in units of J kmol-1. More...

virtual doublereal	entropy_R () const
	Return the standard state entropy divided by RT. More...

virtual doublereal	gibbs_RT () const
	Return the molar Gibbs free energy divided by RT. More...

virtual doublereal	cp_R () const
	Return the molar const pressure heat capacity divided by RT. More...

virtual doublereal	molarVolume () const
	Return the molar volume at standard state. More...

virtual doublereal	density () const
	Return the standard state density at standard state. More...

Properties of the Reference State of the Species in the Solution
virtual doublereal	gibbs_RT_ref () const
	Return the molar Gibbs free energy divided by RT at reference pressure. More...

virtual doublereal	enthalpy_RT_ref () const
	Return the molar enthalpy divided by RT at reference pressure. More...

virtual doublereal	entropy_R_ref () const
	Return the molar entropy divided by R at reference pressure. More...

virtual doublereal	cp_R_ref () const
	Return the molar heat capacity divided by R at reference pressure. More...

virtual doublereal	molarVolume_ref () const
	Return the molar volume at reference pressure. More...

Mechanical Equation of State Properties
virtual void	setTemperature (doublereal temp)
	Set the internal temperature. More...

virtual doublereal	temperature () const
	Return the current stored temperature. More...

virtual void	setState_TP (doublereal temp, doublereal pres)
	Set the internal temperature and pressure. More...

virtual void	setState_TR (doublereal temp, doublereal rho)
	Set the internal temperature and density. More...

Initialization of the Object
void	constructPDSSFile (VPStandardStateTP *vptp_ptr, size_t spindex, const std::string &inputFile, const std::string &id)
	Initialization of a PDSS object using an input XML file. More...

void	constructPDSSXML (VPStandardStateTP *vptp_ptr, size_t spindex, const XML_Node &speciesNode, const XML_Node &phaseNode, const std::string &id)
	Initialization of a PDSS object using an XML tree. More...

virtual void	initThermo ()
	Initialization routine for all of the shallow pointers. More...

Public Member Functions inherited from PDSS_Nondimensional
virtual doublereal	enthalpy_mole () const
	Return the molar enthalpy in units of J kmol-1. More...

virtual doublereal	entropy_mole () const
	Return the molar entropy in units of J kmol-1 K-1. More...

virtual doublereal	gibbs_mole () const
	Return the molar Gibbs free energy in units of J kmol-1. More...

virtual doublereal	cp_mole () const
	Return the molar const pressure heat capacity in units of J kmol-1 K-1. More...

Public Member Functions inherited from PDSS
	PDSS ()
	Empty Constructor. More...

	PDSS (VPStandardStateTP *tp, size_t spindex)
	Constructor that initializes the object by examining the XML entries from the ThermoPhase object. More...

	PDSS (const PDSS &b)
	Copy Constructor. More...

PDSS &	operator= (const PDSS &b)
	Assignment operator. More...

virtual	~PDSS ()
	Destructor for the phase. More...

PDSS_enumType	reportPDSSType () const
	Returns the type of the standard state parameterization. More...

virtual doublereal	cv_mole () const
	Return the molar const volume heat capacity in units of J kmol-1 K-1. More...

virtual doublereal	enthalpyDelp_mole () const
	Get the difference in the standard state enthalpy between the current pressure and the reference pressure, p0. More...

virtual doublereal	entropyDelp_mole () const
	Get the difference in the standard state entropy between the current pressure and the reference pressure, p0. More...

virtual doublereal	gibbsDelp_mole () const
	Get the difference in the standard state Gibbs free energy between the current pressure and the reference pressure, p0. More...

virtual doublereal	cpDelp_mole () const
	Get the difference in standard state heat capacity between the current pressure and the reference pressure, p0. More...

doublereal	refPressure () const
	Return the reference pressure for this phase. More...

doublereal	minTemp () const
	return the minimum temperature More...

doublereal	maxTemp () const
	return the minimum temperature More...

virtual doublereal	pressure () const
	Returns the pressure (Pa) More...

virtual void	setPressure (doublereal pres)
	Sets the pressure in the object. More...

virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K. More...

virtual doublereal	critTemperature () const
	critical temperature More...

virtual doublereal	critPressure () const
	critical pressure More...

virtual doublereal	critDensity () const
	critical density More...

virtual doublereal	satPressure (doublereal T)
	saturation pressure More...

doublereal	molecularWeight () const
	Return the molecular weight of the species in units of kg kmol-1. More...

void	setMolecularWeight (doublereal mw)
	Set the molecular weight of the species. More...

virtual void	initThermoXML (const XML_Node &phaseNode, const std::string &id)
	Initialization routine for the PDSS object based on the phaseNode. More...

virtual void	reportParams (size_t &kindex, int &type, doublereal *const c, doublereal &minTemp, doublereal &maxTemp, doublereal &refPressure) const
	This utility function reports back the type of parameterization and all of the parameters for the species, index. More...

Public Attributes
size_t	numMult_
	Number of neutral molecule species that make up the stoichiometric vector for this species, in terms of calculating thermodynamic functions. More...

std::vector< size_t >	idNeutralMoleculeVec
	Vector of species indices in the neutral molecule ThermoPhase. More...

std::vector< double >	factorVec
	Stoichiometric coefficient for this species using the Neutral Molecule Species in the vector idNeutralMoleculeVec. More...

bool	add2RTln2_
	Add 2RTln2 to the entropy and Gibbs free energies for this species. More...

std::vector< double >	tmpNM
	Vector of length equal to the number of species in the neutral molecule phase. More...

int	specialSpecies_
	True if this species is the special species. More...

Protected Attributes
const ThermoPhase *	neutralMoleculePhase_
	Pointer to the Neutral Molecule ThermoPhase object. More...

Protected Attributes inherited from PDSS
PDSS_enumType	m_pdssType
	Enumerated type describing the type of the PDSS object. More...

doublereal	m_temp
	Current temperature used by the PDSS object. More...

doublereal	m_pres
	State of the system - pressure. More...

doublereal	m_p0
	Reference state pressure of the species. More...

doublereal	m_minTemp
	Minimum temperature. More...

doublereal	m_maxTemp
	Maximum temperature. More...

VPStandardStateTP *	m_tp
	ThermoPhase which this species belongs to. More...

VPSSMgr *	m_vpssmgr_ptr
	Pointer to the VPSS manager for this object. More...

doublereal	m_mw
	Molecular Weight of the species. More...

size_t	m_spindex
	Species index in the ThermoPhase corresponding to this species. More...

SpeciesThermo *	m_spthermo
	Pointer to the species thermodynamic property manager. More...

doublereal *	m_h0_RT_ptr
	Reference state enthalpy divided by RT. More...

doublereal *	m_cp0_R_ptr
	Reference state heat capacity divided by R. More...

doublereal *	m_s0_R_ptr
	Reference state entropy divided by R. More...

doublereal *	m_g0_RT_ptr
	Reference state Gibbs free energy divided by RT. More...

doublereal *	m_V0_ptr
	Reference state molar volume (m3 kg-1) More...

doublereal *	m_hss_RT_ptr
	Standard state enthalpy divided by RT. More...

doublereal *	m_cpss_R_ptr
	Standard state heat capacity divided by R. More...

doublereal *	m_sss_R_ptr
	Standard state entropy divided by R. More...

doublereal *	m_gss_RT_ptr
	Standard state Gibbs free energy divided by RT. More...

doublereal *	m_Vss_ptr
	Standard State molar volume (m3 kg-1) More...

Detailed Description

Derived class for pressure dependent standard states of an ideal gas species.

This class is for a single Ideal Gas species.

Definition at line 28 of file PDSS_IonsFromNeutral.h.

Constructor & Destructor Documentation

PDSS_IonsFromNeutral	(	VPStandardStateTP *	tp,
		size_t	spindex
	)

Constructor.

Parameters

tp	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase

Definition at line 23 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_pdssType.

Referenced by PDSS_IonsFromNeutral::duplMyselfAsPDSS().

PDSS_IonsFromNeutral	(	VPStandardStateTP *	tp,
		size_t	spindex,
		const std::string &	inputFile,
		const std::string &	id = `""`
	)

Constructor that initializes the object by examining the input file of the ThermoPhase object.

This function calls the constructPDSSFile member function.

Parameters

tp	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase
inputFile	String name of the input file
id	String name of the phase in the input file. The default is the empty string, in which case the first phase in the file is used.

Definition at line 33 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::constructPDSSFile(), and PDSS::m_pdssType.

PDSS_IonsFromNeutral	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseRef,
		bool	spInstalled
	)

Constructor that initializes the object by examining the input file of the ThermoPhase object.

This function calls the constructPDSSXML member function.

Parameters

vptp_ptr	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase
speciesNode	Reference to the species XML tree.
phaseRef	Reference to the XML tree containing the phase information.
spInstalled	Boolean indicating whether the species is installed yet or not.

Definition at line 45 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::constructPDSSXML(), and PDSS::m_pdssType.

PDSS_IonsFromNeutral ( const PDSS_IonsFromNeutral & b )

Copy Constructor.

Parameters

b	Object to be copied

Definition at line 61 of file PDSS_IonsFromNeutral.cpp.

Member Function Documentation

PDSS_IonsFromNeutral & operator= ( const PDSS_IonsFromNeutral & b )

Assignment operator.

Parameters

b	Object to be copied

Definition at line 71 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, PDSS::operator=(), PDSS_IonsFromNeutral::specialSpecies_, and PDSS_IonsFromNeutral::tmpNM.

PDSS * duplMyselfAsPDSS ( ) const

virtual

Duplication routine for objects which inherit from PDSS.

This function can be used to duplicate objects derived from PDSS even if the application only has a pointer to PDSS to work with.

Returns: A pointer to the base PDSS object type

Reimplemented from PDSS.

Definition at line 96 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::PDSS_IonsFromNeutral().

void initAllPtrs	(	VPStandardStateTP *	vptp_ptr,
		VPSSMgr *	vpssmgr_ptr,
		SpeciesThermo *	spthermo_ptr
	)

virtual

Initialize or Reinitialize all shallow pointers in the object.

This command is called to reinitialize all shallow pointers in the object. It's needed for the duplicator capability

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object This object must have already been malloced.
vpssmgr_ptr	Pointer to the variable pressure standard state calculator for this phase
spthermo_ptr	Pointer to the optional SpeciesThermo object that will handle the calculation of the reference state thermodynamic coefficients.

Reimplemented from PDSS.

Definition at line 101 of file PDSS_IonsFromNeutral.cpp.

References PDSS::initAllPtrs(), PDSS_IonsFromNeutral::neutralMoleculePhase_, and IonsFromNeutralVPSSTP::neutralMoleculePhase_.

doublereal enthalpy_RT ( ) const

virtual

Return the standard state molar enthalpy divided by RT.

Returns: The dimensionless species standard state enthalpy divided at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 210 of file PDSS_IonsFromNeutral.cpp.

References DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEnthalpy_RT(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal intEnergy_mole ( ) const

virtual

Return the molar internal Energy in units of J kmol-1.

Returns: The species standard state internal Energy in J kmol-1 at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 222 of file PDSS_IonsFromNeutral.cpp.

References Cantera::GasConstant, PDSS::m_h0_RT_ptr, PDSS::m_spindex, and PDSS::m_temp.

doublereal entropy_R ( ) const

virtual

Return the standard state entropy divided by RT.

Returns: The species standard state entropy divided by RT at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 228 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEntropy_R(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal gibbs_RT ( ) const

virtual

Return the molar Gibbs free energy divided by RT.

Returns: The species standard state Gibbs free energy divided by RT at the current temperature and pressure.

\[ \frac{\mu^o_k}{RT} = \sum_{m}{ \alpha_{m , k} \frac{\mu^o_{m}}{RT}} + ( 1 - \delta_{k,sp}) 2.0 \ln{2.0} \]

m is the neutral molecule species index. \( \alpha_{m , k} \) is the stoiciometric coefficient for the neutral molecule, m, that creates the thermodynamics for the ionic species k. A factor \( 2.0 \ln{2.0} \) is added to all ions except for the species ionic species, which in this case is the single anion species, with species index sp.

Reimplemented from PDSS.

Definition at line 243 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getGibbs_RT(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal cp_R ( ) const

virtual

Return the molar const pressure heat capacity divided by RT.

Returns: The species standard state Cp divided by RT at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 258 of file PDSS_IonsFromNeutral.cpp.

References DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getCp_R(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal molarVolume ( ) const

virtual

Return the molar volume at standard state.

Returns: The standard state molar volume at the current temperature and pressure. Units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 270 of file PDSS_IonsFromNeutral.cpp.

References DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getStandardVolumes(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal density ( ) const

virtual

Return the standard state density at standard state.

Returns: The standard state density at the current temperature and pressure. units are kg m-3

Reimplemented from PDSS.

Definition at line 282 of file PDSS_IonsFromNeutral.cpp.

References Cantera::GasConstant, PDSS::m_mw, PDSS::m_pres, and PDSS::m_temp.

doublereal gibbs_RT_ref ( ) const

virtual

Return the molar Gibbs free energy divided by RT at reference pressure.

Returns: The reference state Gibbs free energy at the current temperature, divided by RT.

Reimplemented from PDSS.

Definition at line 288 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getGibbs_RT_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal enthalpy_RT_ref ( ) const

virtual

Return the molar enthalpy divided by RT at reference pressure.

Returns: The species reference state enthalpy at the current temperature, divided by RT.

Reimplemented from PDSS.

Definition at line 302 of file PDSS_IonsFromNeutral.cpp.

References DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEnthalpy_RT_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal entropy_R_ref ( ) const

virtual

Return the molar entropy divided by R at reference pressure.

Returns: The species reference state entropy at the current temperature, divided by R.

Reimplemented from PDSS.

Definition at line 313 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEntropy_R_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal cp_R_ref ( ) const

virtual

Return the molar heat capacity divided by R at reference pressure.

Returns: The species reference state heat capacity divided by R at the current temperature.

Reimplemented from PDSS.

Definition at line 327 of file PDSS_IonsFromNeutral.cpp.

References DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getCp_R_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

doublereal molarVolume_ref ( ) const

virtual

Return the molar volume at reference pressure.

Returns: The reference state molar volume. units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 338 of file PDSS_IonsFromNeutral.cpp.

References DATA_PTR, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getStandardVolumes_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

void setTemperature ( doublereal temp )

virtual

Set the internal temperature.

Parameters

temp	Temperature (Kelvin)

Reimplemented from PDSS.

Definition at line 358 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_temp.

doublereal temperature ( ) const

virtual

Return the current stored temperature.

Reimplemented from PDSS.

Definition at line 349 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_temp, PDSS::m_vpssmgr_ptr, and VPSSMgr::temperature().

void setState_TP	(	doublereal	temp,
		doublereal	pres
	)

virtual

Set the internal temperature and pressure.

Parameters

temp	Temperature (Kelvin)
pres	pressure (Pascals)

Reimplemented from PDSS.

Definition at line 363 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_pres, and PDSS::m_temp.

void setState_TR	(	doublereal	temp,
		doublereal	rho
	)

virtual

Set the internal temperature and density.

Parameters

temp	Temperature (Kelvin)
rho	Density (kg m-3)

Reimplemented from PDSS.

Definition at line 369 of file PDSS_IonsFromNeutral.cpp.

void constructPDSSFile	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const std::string &	inputFile,
		const std::string &	id
	)

Initialization of a PDSS object using an input XML file.

This routine is a precursor to constructPDSSXML(XML_Node*) routine, which does most of the work.

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object This object must have already been malloced.
spindex	Species index within the phase
inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.

Definition at line 166 of file PDSS_IonsFromNeutral.cpp.

References XML_Node::build(), XML_Node::child(), PDSS_IonsFromNeutral::constructPDSSXML(), XML_Node::findByAttr(), Cantera::findInputFile(), Cantera::findXMLPhase(), Cantera::get_XML_NameID(), XML_Node::root(), and Phase::speciesName().

Referenced by PDSS_IonsFromNeutral::PDSS_IonsFromNeutral().

void constructPDSSXML	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseNode,
		const std::string &	id
	)

Initialization of a PDSS object using an XML tree.

This routine is a driver for the initialization of the object.

basic logic:

initThermo() (cascade)
getStuff from species Part of XML file
initThermoXML(phaseNode) (cascade)

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object This object must have already been malloced.
spindex	Species index within the phase
speciesNode	Reference to the phase Information for the species that this standard state refers to
phaseNode	Reference to the phase Information for the phase that owns this species.
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.