Class for pressure dependent standard states corresponding to ionic solutes in electrolyte water. More...

#include <PDSS_HKFT.h>

Inheritance diagram for PDSS_HKFT:

Collaboration diagram for PDSS_HKFT:

Public Member Functions
Constructors
	PDSS_HKFT (VPStandardStateTP *tp, size_t spindex)
	Constructor that initializes the object by examining the XML entries from the ThermoPhase object. More...

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

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

	PDSS_HKFT (VPStandardStateTP *vptp_ptr, 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_HKFT (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...

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

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

Molar Thermodynamic Properties of the Solution
virtual doublereal	enthalpy_mole () const
	Return the molar enthalpy in units of J kmol-1. More...

doublereal	enthalpy_mole2 () const
	Return the molar enthalpy in units of J kmol-1. More...

virtual doublereal	intEnergy_mole () const
	Return the molar internal Energy 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...

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
doublereal	refPressure () const

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

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

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, bool spInstalled)
	Initialization of a PDSS object using an XML tree. More...

virtual void	initAllPtrs (VPStandardStateTP vptp_ptr, VPSSMgr vpssmgr_ptr, SpeciesThermo *spthermo_ptr)
	Initialize or Reinitialize all shallow pointers in the object. 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 Member Functions inherited from PDSS_Molar
virtual doublereal	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT. 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...

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 void	setTemperature (doublereal temp)
	Set the internal temperature. More...

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

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

Private Member Functions
doublereal	deltaG () const
	Main routine that actually calculates the Gibbs free energy difference between the reference state at Tr, Pr and T,P. More...

doublereal	deltaS () const
	Main routine that actually calculates the entropy difference between the reference state at Tr, Pr and T,P. More...

doublereal	deltaH () const
	Routine that actually calculates the enthalpy difference between the reference state at Tr, Pr and T,P. More...

doublereal	ag (const doublereal temp, const int ifunc=0) const
	Internal formula for the calculation of a_g() More...

doublereal	bg (const doublereal temp, const int ifunc=0) const
	Internal formula for the calculation of b_g() More...

doublereal	g (const doublereal temp, const doublereal pres, const int ifunc=0) const
	function g appearing in the formulation More...

doublereal	f (const doublereal temp, const doublereal pres, const int ifunc=0) const
	Difference function f appearing in the formulation. More...

doublereal	gstar (const doublereal temp, const doublereal pres, const int ifunc=0) const
	Evaluate the Gstar value appearing in the HKFT formulation. More...

doublereal	LookupGe (const std::string &elemName)
	Function to look up Element Free Energies. More...

void	convertDGFormation ()
	Translate a Gibbs free energy of formation value to a NIST-based Chemical potential. More...

Private Attributes
PDSS_Water *	m_waterSS
	Water standard state calculator. More...

doublereal	m_densWaterSS
	density of standard-state water More...

WaterProps *	m_waterProps
	Pointer to the water property calculator. More...

doublereal	m_born_coeff_j
	Born coefficient for the current ion or species. More...

doublereal	m_r_e_j
	Electrostatic radii. More...

doublereal	m_deltaG_formation_tr_pr
	Input value of deltaG of Formation at Tr and Pr (cal gmol-1) More...

doublereal	m_deltaH_formation_tr_pr
	Input value of deltaH of Formation at Tr and Pr (cal gmol-1) More...

doublereal	m_Mu0_tr_pr
	Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r. More...

doublereal	m_Entrop_tr_pr
	Input value of S_j at Tr and Pr (cal gmol-1 K-1) More...

doublereal	m_a1
	Input a1 coefficient (cal gmol-1 bar-1) More...

doublereal	m_a2
	Input a2 coefficient (cal gmol-1) More...

doublereal	m_a3
	Input a3 coefficient (cal K gmol-1 bar-1) More...

doublereal	m_a4
	Input a4 coefficient (cal K gmol-1) More...

doublereal	m_c1
	Input c1 coefficient (cal gmol-1 K-1) More...

doublereal	m_c2
	Input c2 coefficient (cal K gmol-1) More...

doublereal	m_omega_pr_tr
	Input omega_pr_tr coefficient(cal gmol-1) More...

doublereal	m_Y_pr_tr
	y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar More...

doublereal	m_Z_pr_tr
	Z = -1 / relEpsilon at 298.15 and 1 bar. More...

doublereal	m_presR_bar
	Reference pressure is 1 atm in units of bar= 1.0132. More...

doublereal	m_domega_jdT_prtr
	small value that is not quite zero More...

doublereal	m_charge_j
	Charge of the ion. More...

Static Private Attributes
static int	s_InputInconsistencyErrorExit = 1
	Static variable determining error exiting. More...

Additional Inherited Members
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

Class for pressure dependent standard states corresponding to ionic solutes in electrolyte water.

Definition at line 29 of file PDSS_HKFT.h.

Constructor & Destructor Documentation

PDSS_HKFT	(	VPStandardStateTP *	tp,
		size_t	spindex
	)

Constructor that initializes the object by examining the XML entries from the ThermoPhase object.

This function calls the constructPDSS member function.

Parameters

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

Definition at line 31 of file PDSS_HKFT.cpp.

References PDSS::m_pdssType, PDSS::m_pres, PDSS_HKFT::m_presR_bar, and Cantera::OneAtm.

Referenced by PDSS_HKFT::duplMyselfAsPDSS().

PDSS_HKFT ( const PDSS_HKFT & b )

Copy Constructor.

Parameters

b	object to be copied

Definition at line 126 of file PDSS_HKFT.cpp.

References PDSS::m_pdssType, PDSS_HKFT::m_presR_bar, and Cantera::OneAtm.

PDSS_HKFT	(	VPStandardStateTP *	vptp_ptr,
		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

vptp_ptr	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 61 of file PDSS_HKFT.cpp.

References PDSS_HKFT::constructPDSSFile(), PDSS::m_pdssType, PDSS::m_pres, PDSS_HKFT::m_presR_bar, and Cantera::OneAtm.

PDSS_HKFT	(	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 93 of file PDSS_HKFT.cpp.

References PDSS_HKFT::constructPDSSXML(), PDSS::m_pdssType, PDSS::m_pres, PDSS_HKFT::m_presR_bar, and Cantera::OneAtm.

~PDSS_HKFT ( )

virtual

Destructor for the phase.

Definition at line 201 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_waterProps.

Member Function Documentation

PDSS_HKFT & operator= ( const PDSS_HKFT & b )

Assignment operator.

Parameters

b	Object to be copied

Definition at line 159 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_born_coeff_j, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_deltaG_formation_tr_pr, PDSS_HKFT::m_deltaH_formation_tr_pr, PDSS_HKFT::m_densWaterSS, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_Entrop_tr_pr, PDSS_HKFT::m_Mu0_tr_pr, PDSS_HKFT::m_omega_pr_tr, PDSS_HKFT::m_presR_bar, PDSS_HKFT::m_r_e_j, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_waterSS, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and PDSS::operator=().

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 206 of file PDSS_HKFT.cpp.

References PDSS_HKFT::PDSS_HKFT().

doublereal enthalpy_mole ( ) const

virtual

Return the molar enthalpy in units of J kmol-1.

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

Reimplemented from PDSS.

Definition at line 211 of file PDSS_HKFT.cpp.

References PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::entropy_mole(), PDSS_HKFT::gibbs_mole(), PDSS::m_p0, PDSS::m_pres, PDSS::m_spindex, and PDSS::m_temp.

Referenced by PDSS_HKFT::cp_mole().

doublereal enthalpy_mole2 ( ) const

Return the molar enthalpy in units of J kmol-1.

Returns the species standard state enthalpy in J kmol-1 at the current temperature and pressure.

Note this is just an extra routine to check the arithmetic

Returns: returns the species standard state enthalpy in J kmol-1

Definition at line 228 of file PDSS_HKFT.cpp.

References PDSS_HKFT::deltaH(), PDSS_HKFT::m_Entrop_tr_pr, and PDSS_HKFT::m_Mu0_tr_pr.

Referenced by PDSS_HKFT::enthalpy_mole().

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 235 of file PDSS_HKFT.cpp.

References PDSS_Molar::enthalpy_RT(), PDSS::m_pres, and PDSS_HKFT::molarVolume().

doublereal entropy_mole ( ) const

virtual

Return the molar entropy in units of J kmol-1 K-1.

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

Reimplemented from PDSS.

Definition at line 240 of file PDSS_HKFT.cpp.

References PDSS_HKFT::deltaS(), and PDSS_HKFT::m_Entrop_tr_pr.

Referenced by PDSS_HKFT::enthalpy_mole().

doublereal gibbs_mole ( ) const

virtual

Return the molar Gibbs free energy in units of J kmol-1.

Returns: The species standard state Gibbs free energy in J kmol-1 at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 245 of file PDSS_HKFT.cpp.

References PDSS_HKFT::deltaG(), and PDSS_HKFT::m_Mu0_tr_pr.

Referenced by PDSS_HKFT::enthalpy_mole().

doublereal cp_mole ( ) const

virtual

Return the molar const pressure heat capacity in units of J kmol-1 K-1.

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

Reimplemented from PDSS.

Definition at line 250 of file PDSS_HKFT.cpp.

References PDSS_HKFT::enthalpy_mole(), PDSS_HKFT::gstar(), PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_spindex, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Z_pr_tr, and WaterProps::relEpsilon().

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 345 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterProps, and WaterProps::relEpsilon().

Referenced by PDSS_HKFT::density(), PDSS_HKFT::intEnergy_mole(), and PDSS_HKFT::molarVolume_ref().

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 400 of file PDSS_HKFT.cpp.

References PDSS::m_mw, and PDSS_HKFT::molarVolume().

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 406 of file PDSS_HKFT.cpp.

References PDSS_Molar::gibbs_RT(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

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 416 of file PDSS_HKFT.cpp.

References PDSS_Molar::enthalpy_RT(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

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 426 of file PDSS_HKFT.cpp.

References PDSS_Molar::entropy_R(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

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 436 of file PDSS_HKFT.cpp.

References PDSS_Molar::cp_R(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

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 446 of file PDSS_HKFT.cpp.

References PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, PDSS_HKFT::molarVolume(), and PDSS_Water::pref_safe().

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 455 of file PDSS_HKFT.cpp.

References PDSS::setPressure(), and PDSS::setTemperature().

void initThermo ( )

virtual

Initialization routine for all of the shallow pointers.

This is a cascading call, where each level should call the the parent level.

The initThermo() routines get called before the initThermoXML() routines from the constructPDSSXML() routine.

Calls initPtrs();

Reimplemented from PDSS.

Definition at line 461 of file PDSS_HKFT.cpp.

References Phase::charge(), PDSS_HKFT::convertDGFormation(), PDSS_Water::density(), Cantera::fp2str(), PDSS_HKFT::gstar(), PDSS::initThermo(), PDSS_HKFT::m_charge_j, PDSS_HKFT::m_deltaH_formation_tr_pr, PDSS_HKFT::m_densWaterSS, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_Entrop_tr_pr, PDSS_HKFT::m_Mu0_tr_pr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_spindex, PDSS::m_temp, PDSS::m_tp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_waterSS, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, Cantera::OneAtm, WaterProps::relEpsilon(), PDSS_HKFT::s_InputInconsistencyErrorExit, PDSS_Water::setState_TP(), Phase::speciesName(), and Cantera::writelog().

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 692 of file PDSS_HKFT.cpp.

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

Referenced by PDSS_HKFT::PDSS_HKFT().

void constructPDSSXML	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseNode,
		bool	spInstalled
	)

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	XML Node containing the species information
phaseNode	Reference to the phase Information for the phase that owns this species.
spInstalled	Boolean indicating whether the species is already installed.

Definition at line 547 of file PDSS_HKFT.cpp.

References XML_Node::attrib(), Phase::charge(), PDSS_HKFT::convertDGFormation(), XML_Node::findByName(), Cantera::fpValueCheck(), Cantera::getFloat(), XML_Node::hasChild(), Cantera::lowercase(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_deltaG_formation_tr_pr, PDSS_HKFT::m_deltaH_formation_tr_pr, PDSS_HKFT::m_Entrop_tr_pr, PDSS::m_maxTemp, PDSS::m_minTemp, PDSS_HKFT::m_Mu0_tr_pr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_p0, PDSS::m_spindex, PDSS::m_tp, XML_Node::name(), Cantera::OneAtm, and Cantera::strSItoDbl().

Referenced by PDSS_HKFT::constructPDSSFile(), and PDSS_HKFT::PDSS_HKFT().

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 538 of file PDSS_HKFT.cpp.

References PDSS::initAllPtrs(), PDSS::m_tp, PDSS_HKFT::m_waterProps, and PDSS_HKFT::m_waterSS.

void reportParams	(	size_t &	kindex,
		int &	type,
		doublereal *const	c,
		doublereal &	minTemp,
		doublereal &	maxTemp,
		doublereal &	refPressure
	)		const

virtual

This utility function reports back the type of parameterization and all of the parameters for the species, index.

The following parameters are reported

c[0] = m_deltaG_formation_tr_pr;
c[1] = m_deltaH_formation_tr_pr;
c[2] = m_Mu0_tr_pr;
c[3] = m_Entrop_tr_pr;
c[4] = m_a1;
c[5] = m_a2;
c[6] = m_a3;
c[7] = m_a4;
c[8] = m_c1;
c[9] = m_c2;
c[10] = m_omega_pr_tr;

Parameters

kindex	Species index
type	Integer type of the standard type
c	Vector of coefficients used to set the parameters for the standard state.
minTemp	output - Minimum temperature
maxTemp	output - Maximum temperature
refPressure	output - reference pressure (Pa).

Reimplemented from PDSS.

Definition at line 1075 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_deltaG_formation_tr_pr, PDSS_HKFT::m_deltaH_formation_tr_pr, PDSS_HKFT::m_Entrop_tr_pr, PDSS_HKFT::m_Mu0_tr_pr, PDSS_HKFT::m_omega_pr_tr, and PDSS::reportParams().

doublereal deltaG ( ) const

private

Main routine that actually calculates the Gibbs free energy difference between the reference state at Tr, Pr and T,P.

This is eEqn. 59 in Johnson et al. (1992).

Definition at line 791 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_Entrop_tr_pr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and WaterProps::relEpsilon().

Referenced by PDSS_HKFT::gibbs_mole().

doublereal deltaS ( ) const

private

Main routine that actually calculates the entropy difference between the reference state at Tr, Pr and T,P.

This is Eqn. 61 in Johnson et al. (1992). Actually, there appears to be an error in the latter. This is a correction.

Definition at line 835 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and WaterProps::relEpsilon().

Referenced by PDSS_HKFT::entropy_mole().

doublereal deltaH ( ) const

private

Routine that actually calculates the enthalpy difference between the reference state at Tr, Pr and T,P.

This is an extra routine that was added to check the arithmetic

Definition at line 729 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and WaterProps::relEpsilon().

Referenced by PDSS_HKFT::enthalpy_mole2().

doublereal ag	(	const doublereal	temp,
		const int	ifunc = `0`
	)		const

private

Internal formula for the calculation of a_g()

The output of this is in units of Angstroms

Parameters

temp	Temperature (K)
ifunc	parameters specifying the desired information 0 function value 1 derivative wrt temperature 2 2nd derivative wrt temperature 3 derivative wrt pressure

Definition at line 892 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

doublereal bg	(	const doublereal	temp,
		const int	ifunc = `0`
	)		const

private

Internal formula for the calculation of b_g()

the output of this is unitless

Parameters

temp	Temperature (K)
ifunc	parameters specifying the desired information 0 function value 1 derivative wrt temperature 2 2nd derivative wrt temperature 3 derivative wrt pressure

Definition at line 906 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

doublereal g	(	const doublereal	temp,
		const doublereal	pres,
		const int	ifunc = `0`
	)		const

private

function g appearing in the formulation

Function g appearing in the Johnson et al formulation

Parameters

temp	Temperature kelvin
pres	Pressure (pascal)
ifunc	parameters specifying the desired information 0 function value 1 derivative wrt temperature 2 2nd derivative wrt temperature 3 derivative wrt pressure

Definition at line 955 of file PDSS_HKFT.cpp.

References PDSS_HKFT::ag(), PDSS_HKFT::bg(), PDSS_Water::density(), PDSS_Water::dthermalExpansionCoeffdT(), PDSS_Water::isothermalCompressibility(), PDSS_HKFT::m_densWaterSS, PDSS_HKFT::m_waterSS, PDSS_Water::setState_TP(), and PDSS_Water::thermalExpansionCoeff().

Referenced by PDSS_HKFT::gstar().

doublereal f	(	const doublereal	temp,
		const doublereal	pres,
		const int	ifunc = `0`
	)		const

private

Difference function f appearing in the formulation.

Function f appearing in the Johnson et al formulation of omega_j Eqn. 33 ref

Parameters

temp	Temperature kelvin
pres	Pressure (pascal)
ifunc	parameters specifying the desired information 0 function value 1 derivative wrt temperature 2 2nd derivative wrt temperature 3 derivative wrt pressure

Definition at line 920 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::gstar().

doublereal gstar	(	const doublereal	temp,
		const doublereal	pres,
		const int	ifunc = `0`
	)		const

private

Evaluate the Gstar value appearing in the HKFT formulation.

Parameters

temp	Temperature kelvin
pres	Pressure (pascal)
ifunc	parameters specifying the desired information 0 function value 1 derivative wrt temperature 2 2nd derivative wrt temperature 3 derivative wrt pressure

Definition at line 1015 of file PDSS_HKFT.cpp.

References PDSS_HKFT::f(), and PDSS_HKFT::g().

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::molarVolume().

doublereal LookupGe ( const std::string & elemName )

private

Function to look up Element Free Energies.

This function looks up the argument string in the element database and returns the associated 298 K Gibbs Free energy of the element in its stable state.

Parameters

elemName String. Only the first 3 characters are significant

Returns: value contains the Gibbs free energy for that element

Exceptions

CanteraError If a match is not found, a CanteraError is thrown as well

Definition at line 1039 of file PDSS_HKFT.cpp.

References Phase::elementIndex(), ENTROPY298_UNKNOWN, Phase::entropyElement298(), PDSS::m_tp, and Cantera::npos.

Referenced by PDSS_HKFT::convertDGFormation().

void convertDGFormation ( )

private

Translate a Gibbs free energy of formation value to a NIST-based Chemical potential.

Internally, this function is used to translate the input value, m_deltaG_formation_tr_pr, to the internally stored value, m_Mu0_tr_pr.

Definition at line 1053 of file PDSS_HKFT.cpp.

References Phase::elementName(), PDSS_HKFT::LookupGe(), PDSS_HKFT::m_charge_j, PDSS_HKFT::m_deltaG_formation_tr_pr, PDSS_HKFT::m_Mu0_tr_pr, PDSS::m_spindex, PDSS::m_tp, Phase::nAtoms(), and Phase::nElements().

Referenced by PDSS_HKFT::constructPDSSXML(), and PDSS_HKFT::initThermo().

Member Data Documentation

PDSS_Water* m_waterSS

private

Water standard state calculator.

derived from the equation of state for water. This object doesn't own the object. Just a shallow pointer.

Definition at line 343 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_R_ref(), PDSS_HKFT::enthalpy_RT_ref(), PDSS_HKFT::entropy_R_ref(), PDSS_HKFT::g(), PDSS_HKFT::gibbs_RT_ref(), PDSS_HKFT::initAllPtrs(), PDSS_HKFT::initThermo(), PDSS_HKFT::molarVolume_ref(), and PDSS_HKFT::operator=().

doublereal m_densWaterSS

mutableprivate

density of standard-state water

internal temporary variable

Definition at line 349 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::g(), PDSS_HKFT::initThermo(), and PDSS_HKFT::operator=().

WaterProps* m_waterProps

private

Pointer to the water property calculator.

Definition at line 352 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initAllPtrs(), PDSS_HKFT::initThermo(), PDSS_HKFT::molarVolume(), PDSS_HKFT::operator=(), and PDSS_HKFT::~PDSS_HKFT().

doublereal m_born_coeff_j

private

Born coefficient for the current ion or species.

Definition at line 355 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::operator=().

doublereal m_r_e_j

private

Electrostatic radii.

Definition at line 358 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::operator=().

doublereal m_deltaG_formation_tr_pr

private

Input value of deltaG of Formation at Tr and Pr (cal gmol-1)

Tr = 298.15 Pr = 1 atm

This is the delta G for the formation reaction of the ion from elements in their stable state at Tr, Pr.

Definition at line 367 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::convertDGFormation(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_deltaH_formation_tr_pr

private

Input value of deltaH of Formation at Tr and Pr (cal gmol-1)

Tr = 298.15 Pr = 1 atm

This is the delta H for the formation reaction of the ion from elements in their stable state at Tr, Pr.

Definition at line 376 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::initThermo(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_Mu0_tr_pr

private

Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r.

This is the NIST scale value of Gibbs free energy at T_r = 298.15 and P_r = 1 atm.

J kmol-1

Definition at line 385 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::convertDGFormation(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::gibbs_mole(), PDSS_HKFT::initThermo(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_Entrop_tr_pr

private

Input value of S_j at Tr and Pr (cal gmol-1 K-1)

Tr = 298.15 Pr = 1 atm

Definition at line 391 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::deltaG(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::entropy_mole(), PDSS_HKFT::initThermo(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_a1

private

Input a1 coefficient (cal gmol-1 bar-1)

Definition at line 394 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::molarVolume(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_a2

private

Input a2 coefficient (cal gmol-1)

Definition at line 397 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::molarVolume(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_a3

private

Input a3 coefficient (cal K gmol-1 bar-1)

Definition at line 400 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::molarVolume(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_a4

private

Input a4 coefficient (cal K gmol-1)

Definition at line 403 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::molarVolume(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_c1

private

Input c1 coefficient (cal gmol-1 K-1)

Definition at line 406 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_c2

private

Input c2 coefficient (cal K gmol-1)

Definition at line 409 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_omega_pr_tr

private

Input omega_pr_tr coefficient(cal gmol-1)

Definition at line 412 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), PDSS_HKFT::molarVolume(), PDSS_HKFT::operator=(), and PDSS_HKFT::reportParams().

doublereal m_Y_pr_tr

private

y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar

Definition at line 415 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::operator=().

doublereal m_Z_pr_tr

private

Z = -1 / relEpsilon at 298.15 and 1 bar.

Definition at line 418 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::operator=().

doublereal m_presR_bar

private

Reference pressure is 1 atm in units of bar= 1.0132.

Definition at line 421 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), PDSS_HKFT::operator=(), and PDSS_HKFT::PDSS_HKFT().

doublereal m_domega_jdT_prtr

private

small value that is not quite zero

Definition at line 424 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::operator=().

doublereal m_charge_j

private

Charge of the ion.

Definition at line 427 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::convertDGFormation(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), PDSS_HKFT::molarVolume(), and PDSS_HKFT::operator=().

int s_InputInconsistencyErrorExit = 1

staticprivate

Static variable determining error exiting.

If true, then will error exit if there is an inconsistency in DG0, DH0, and DS0. If not, then will rewrite DH0 to be consistent with the other two.

Definition at line 434 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::initThermo().

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

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation