PDSS_HKFT Class Reference
[Species Standard-State Thermodynamic Properties]

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

#include <PDSS_HKFT.h>

Inheritance diagram for PDSS_HKFT:

[legend]

Collaboration diagram for PDSS_HKFT:

[legend]

List of all members.

Public Member Functions
Constructors

	PDSS_HKFT (VPStandardStateTP *tp, int spindex)
	Constructor that initializes the object by examining the XML entries.
	PDSS_HKFT (const PDSS_HKFT &b)
	Copy Constructor.
PDSS_HKFT &	operator= (const PDSS_HKFT &b)
	Assignment operator.
	PDSS_HKFT (VPStandardStateTP *vptp_ptr, int spindex, std::string inputFile, std::string id="")
	Constructor that initializes the object by examining the input file of the ThermoPhase object.
	PDSS_HKFT (VPStandardStateTP *vptp_ptr, int 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.
virtual	~PDSS_HKFT ()
	Destructor for the phase.
virtual PDSS *	duplMyselfAsPDSS () const
	Duplicator.
Molar Thermodynamic Properties of the Solution --------------

virtual doublereal	enthalpy_mole () const
	Return the molar enthalpy in units of J kmol-1.
virtual doublereal	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT.
virtual doublereal	intEnergy_mole () const
	Return the molar internal Energy in units of J kmol-1.
virtual doublereal	entropy_mole () const
	Return the molar entropy in units of J kmol-1 K-1.
virtual doublereal	gibbs_mole () const
	Return the molar gibbs free energy in units of J kmol-1.
virtual doublereal	cp_mole () const
	Return the molar const pressure heat capacity in units of J kmol-1 K-1.
virtual doublereal	cv_mole () const
	Return the molar const volume heat capacity in units of J kmol-1 K-1.
virtual doublereal	molarVolume () const
	Return the molar volume at standard state.
virtual doublereal	density () const
	Return the standard state density at standard state.
Properties of the Reference State of the Species
in the Solution
doublereal	refPressure () const
	Return the reference pressure for this phase.
virtual doublereal	gibbs_RT_ref () const
	Return the molar gibbs free energy divided by RT at reference pressure.
virtual doublereal	enthalpy_RT_ref () const
	Return the molar enthalpy divided by RT at reference pressure.
virtual doublereal	entropy_R_ref () const
	Return the molar entropy divided by R at reference pressure.
virtual doublereal	cp_R_ref () const
	Return the molar heat capacity divided by R at reference pressure.
virtual doublereal	molarVolume_ref () const
	Return the molar volume at reference pressure.
Mechanical Equation of State Properties

virtual doublereal	pressure () const
	Returns the pressure (Pa).
virtual void	setPressure (doublereal pres)
	Sets the pressure in the object.
virtual void	setTemperature (doublereal temp)
	Set the internal temperature.
doublereal	temperature () const
	Return the current storred temperature.
virtual void	setState_TP (doublereal temp, doublereal pres)
	Set the internal temperature and pressure.
Miscellaneous properties of the standard state

virtual doublereal	critTemperature () const
	critical temperature
virtual doublereal	critPressure () const
	critical pressure
virtual doublereal	critDensity () const
	critical density
Initialization of the Object

virtual void	initThermo ()
	Initialization routine for all of the shallow pointers.
void	constructPDSSFile (VPStandardStateTP *vptp_ptr, int spindex, std::string inputFile, std::string id)
	Initialization of a PDSS object using an input XML file.
void	constructPDSSXML (VPStandardStateTP *vptp_ptr, int spindex, const XML_Node &speciesNode, const XML_Node &phaseNode, bool spInstalled)
	Initialization of a PDSS object using an xml tree.
virtual void	initThermoXML (const XML_Node &phaseNode, std::string &id)
	Initialization routine for the PDSS object based on the phaseNode.
virtual void	initAllPtrs (VPStandardStateTP vptp_ptr, VPSSMgr vpssmgr_ptr, SpeciesThermo *spthermo_ptr)
	Initialize or Reinitialize all shallow pointers in the object.
virtual void	reportParams (int &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.
Utilities

PDSS_enumType	reportPDSSType () const
	Returns the type of the standard state parameterization.
Molar Thermodynamic Properties of the Species Standard State
in the Solution
virtual doublereal	entropy_R () const
	Return the standard state entropy divided by RT.
virtual doublereal	gibbs_RT () const
	Return the molar gibbs free energy divided by RT.
virtual doublereal	cp_R () const
	Return the molar const pressure heat capacity divided by RT.
virtual doublereal	enthalpyDelp_mole () const
	Get the difference in the standard state enthalpy between the current pressure and the reference pressure, p0.
virtual doublereal	entropyDelp_mole () const
	Get the difference in the standard state entropy between the current pressure and the reference pressure, p0.
virtual doublereal	gibbsDelp_mole () const
	Get the difference in the standard state gibbs free energy between the current pressure and the reference pressure, p0.
virtual doublereal	cpDelp_mole () const
	Get the difference in standard state heat capacity between the current pressure and the reference pressure, p0.
Properties of the Reference State of the Species
in the Solution
doublereal	minTemp () const
	return the minimum temperature
doublereal	maxTemp () const
	return the minimum temperature
Mechanical Equation of State Properties

virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K.
Partial Molar Properties of the Solution -----------------

virtual void	setState_TR (doublereal temp, doublereal rho)
	Set the internal temperature and density.
Miscellaneous properties of the standard state

virtual doublereal	satPressure (doublereal T)
	saturation pressure
doublereal	molecularWeight () const
	Return the molecular weight of the species in units of kg kmol-1.
void	setMolecularWeight (doublereal mw)
	Set the molecular weight of the species.
Protected Attributes
PDSS_enumType	m_pdssType
	Enumerated type describing the type of the PDSS object.
doublereal	m_temp
	Current temperature used by the PDSS object.
doublereal	m_pres
	State of the system - pressure.
doublereal	m_p0
	Reference state pressure of the species.
doublereal	m_minTemp
	Minimum temperature.
doublereal	m_maxTemp
	Maximum temperature.
VPStandardStateTP *	m_tp
	Thermophase which this species belongs to.
VPSSMgr *	m_vpssmgr_ptr
	Pointer to the VPSS manager for this object.
doublereal	m_mw
	Molecular Weight of the species.
int	m_spindex
	Species index in the thermophase corresponding to this species.
SpeciesThermo *	m_spthermo
	Pointer to the species thermodynamic property manager.
doublereal *	m_h0_RT_ptr
	Reference state enthalpy divided by RT.
doublereal *	m_cp0_R_ptr
	Reference state heat capacity divided by R.
doublereal *	m_s0_R_ptr
	Reference state entropy divided by R.
doublereal *	m_g0_RT_ptr
	Reference state gibbs free energy divided by RT.
doublereal *	m_V0_ptr
	Reference state molar volume (m3 kg-1).
doublereal *	m_hss_RT_ptr
	Standard state enthalpy divided by RT.
doublereal *	m_cpss_R_ptr
	Standard state heat capacity divided by R.
doublereal *	m_sss_R_ptr
	Standard state entropy divided by R.
doublereal *	m_gss_RT_ptr
	Standard state gibbs free energy divided by RT.
doublereal *	m_Vss_ptr
	Standard State molar volume (m3 kg-1).
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.
doublereal	deltaS () const
	Main routine that actually calculates the entropy difference between the reference state at Tr, Pr and T,P.
doublereal	ag (const doublereal temp, const int ifunc=0) const
	Internal formula for the calculation of a_g().
doublereal	bg (const doublereal temp, const int ifunc=0) const
	Internal formula for the calculation of b_g().
doublereal	g (const doublereal temp, const doublereal pres, const int ifunc=0) const
	function g appearing in the formulation
doublereal	f (const doublereal temp, const doublereal pres, const int ifunc=0) const
	Difference function f appearing in the formulation.
doublereal	gstar (const doublereal temp, const doublereal pres, const int ifunc=0) const
	Evaluate the Gstar value appearing in the HKFT formulation.
doublereal	LookupGe (const std::string &elemName)
	Function to look up Element Free Energies.
void	convertDGFormation ()
	Translate a Gibbs free energy of formation value to a NIST-based Chemical potential.
Private Attributes
PDSS_Water *	m_waterSS
	Water standard state calculator.
doublereal	m_densWaterSS
	density of standard-state water
WaterProps *	m_waterProps
	Pointer to the water property calculator.
doublereal	m_born_coeff_j
	Born coefficient for the current ion or species.
doublereal	m_r_e_j
	Electrostatic radii.
doublereal	m_deltaG_formation_tr_pr
	Input value of deltaG of Formation at Tr and Pr (cal gmol-1).
doublereal	m_deltaH_formation_tr_pr
	Input value of deltaH of Formation at Tr and Pr (cal gmol-1).
doublereal	m_Mu0_tr_pr
	Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r.
doublereal	m_Entrop_tr_pr
	Input value of S_j at Tr and Pr (cal gmol-1 K-1).
doublereal	m_a1
	Input a1 coefficient (cal gmol-1 bar-1).
doublereal	m_a2
	Input a2 coefficient (cal gmol-1).
doublereal	m_a3
	Input a3 coefficient (cal K gmol-1 bar-1).
doublereal	m_a4
	Input a4 coefficient (cal K gmol-1).
doublereal	m_c1
	Input c1 coefficient (cal gmol-1 K-1).
doublereal	m_c2
	Input c2 coefficient (cal K gmol-1).
doublereal	m_omega_pr_tr
	Input omega_pr_tr coefficient(cal gmol-1).
doublereal	m_Y_pr_tr
	y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar
doublereal	m_Z_pr_tr
	Z = -1 / relEpsilon at 298.15 and 1 bar.
doublereal	m_presR_bar
	Reference pressure is 1 atm in units of bar= 1.0132.
doublereal	m_domega_jdT_prtr
	small value that is not quite zero
doublereal	m_charge_j
	Charge of the ion.

Detailed Description

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

Virtual base class for calculation of the pressure dependent standard state for a single species

Class PDSS is the base class for a family of classes that compute properties of a set of species in their standard states at a range of temperatures and pressures. The independent variables for this object are temperature and pressure. The class may mave a reference to a SpeciesThermo object which handles the calculation of the reference state temperature behavior of a subset of species.

This class is analagous to the SpeciesThermoInterpType class, except that the standard state inherently incorporates the pressure dependence.

The class operates on a setState temperature and pressure basis. It only recalculates the standard state when the setState functions for temperature and pressure are called

Definition at line 58 of file PDSS_HKFT.h.

Constructor & Destructor Documentation

PDSS_HKFT	(	VPStandardStateTP *	tp,
		int	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 33 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 125 of file PDSS_HKFT.cpp.

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

PDSS_HKFT	(	VPStandardStateTP *	vptp_ptr,
		int	spindex,
		std::string	inputFile,
		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 63 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,
		int	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 205 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_waterProps.

Member Function Documentation

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 992 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 1012 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

void constructPDSSFile	(	VPStandardStateTP *	vptp_ptr,
		int	spindex,
		std::string	inputFile,
		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 780 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 Constituents::speciesNames().

Referenced by PDSS_HKFT::PDSS_HKFT().

void constructPDSSXML	(	VPStandardStateTP *	vptp_ptr,
		int	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 621 of file PDSS_HKFT.cpp.

References Cantera::atofCheck(), Constituents::charge(), PDSS_HKFT::convertDGFormation(), XML_Node::findByName(), ctml::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 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 storred value, m_Mu0_tr_pr.

Definition at line 1236 of file PDSS_HKFT.cpp.

References Constituents::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, Constituents::nAtoms(), and Constituents::nElements().

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

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.

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

Reimplemented from PDSS.

Definition at line 282 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 cp_R ( ) const [virtual, inherited]

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.

Returns:: returns the species standard state Cp divided by RT

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, and PDSS_SSVol.

Definition at line 307 of file PDSS.cpp.

References PDSS::cp_mole(), and Cantera::GasConstant.

Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), VPSSMgr_General::_updateStandardStateThermo(), and PDSS_HKFT::cp_R_ref().

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.

Returns:: returns the reference state heat capacity divided by R

Reimplemented from PDSS.

Definition at line 476 of file PDSS_HKFT.cpp.

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

doublereal cpDelp_mole ( ) const [virtual, inherited]

Get the difference in standard state heat capacity between the current pressure and the reference pressure, p0.

Definition at line 400 of file PDSS.cpp.

References PDSS::cp_mole(), PDSS::cp_R_ref(), and Cantera::GasConstant.

doublereal critDensity ( ) const [virtual]

critical density

Reimplemented from PDSS.

Definition at line 535 of file PDSS_HKFT.cpp.

doublereal critPressure ( ) const [virtual]

critical pressure

Reimplemented from PDSS.

Definition at line 529 of file PDSS_HKFT.cpp.

doublereal critTemperature ( ) const [virtual]

critical temperature

Reimplemented from PDSS.

Definition at line 523 of file PDSS_HKFT.cpp.

doublereal cv_mole ( ) const [virtual]

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

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

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

Reimplemented from PDSS.

Definition at line 382 of file PDSS_HKFT.cpp.

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 881 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 929 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 density ( ) const [virtual]

Return the standard state density at standard state.

Returns the species standard state density at the current temperature and pressure

Returns:: returns the standard state density units are kg m-3

Reimplemented from PDSS.

Definition at line 443 of file PDSS_HKFT.cpp.

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

PDSS * duplMyselfAsPDSS ( ) const [virtual]

Duplicator.

Reimplemented from PDSS.

Definition at line 210 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.

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

Reimplemented from PDSS.

Definition at line 218 of file PDSS_HKFT.cpp.

References 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(), and PDSS_HKFT::enthalpy_RT().

doublereal enthalpy_RT ( ) const [virtual]

Return the standard state molar enthalpy divided by RT.

Returns the species standard state enthalpy divided by RT at the current temperature and pressure.

Returns:: returns the species standard state enthalpy in unitless form

Reimplemented from PDSS.

Definition at line 235 of file PDSS_HKFT.cpp.

References PDSS_HKFT::enthalpy_mole(), Cantera::GasConstant, and PDSS::m_temp.

Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), PDSS_HKFT::enthalpy_RT_ref(), and PDSS_HKFT::intEnergy_mole().

doublereal enthalpy_RT_ref ( ) const [virtual]

Return the molar enthalpy divided by RT at reference pressure.

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

Returns:: returns the reference state enthalpy divided by RT

Reimplemented from PDSS.

Definition at line 458 of file PDSS_HKFT.cpp.

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

doublereal enthalpyDelp_mole ( ) const [virtual, inherited]

Get the difference in the standard state enthalpy between the current pressure and the reference pressure, p0.

Return the difference in enthalpy between current p and ref p0, in mks units of in units of J kmol-1.

Definition at line 364 of file PDSS.cpp.

References PDSS::enthalpy_mole(), PDSS::enthalpy_RT_ref(), Cantera::GasConstant, and PDSS::m_temp.

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.

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

Reimplemented from PDSS.

Definition at line 264 of file PDSS_HKFT.cpp.

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

Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), and PDSS_HKFT::enthalpy_mole().

doublereal entropy_R ( ) const [virtual, inherited]

Return the standard state entropy divided by RT.

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

Returns:: returns the species standard state entropy divided by RT

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, and PDSS_SSVol.

Definition at line 274 of file PDSS.cpp.

References PDSS::entropy_mole(), and Cantera::GasConstant.

Referenced by VPSSMgr_Water_HKFT::_updateStandardStateThermo(), VPSSMgr_General::_updateStandardStateThermo(), and PDSS_HKFT::entropy_R_ref().

doublereal entropy_R_ref ( ) const [virtual]

Return the molar entropy divided by R at reference pressure.

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

Returns:: returns the reference state entropy divided by R

Reimplemented from PDSS.

Definition at line 467 of file PDSS_HKFT.cpp.

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

doublereal entropyDelp_mole ( ) const [virtual, inherited]

Get the difference in the standard state entropy between the current pressure and the reference pressure, p0.

Return the difference in entropy between current p and ref p0, in mks units of J kmol-1 K-1.

Definition at line 376 of file PDSS.cpp.

References PDSS::entropy_mole(), PDSS::entropy_R_ref(), and Cantera::GasConstant.

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 1028 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::gstar().

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 1066 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 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.

Returns:: returns the species standard state gibbs free energy in J kmol-1

Reimplemented from PDSS.

Definition at line 273 of file PDSS_HKFT.cpp.

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

Referenced by PDSS_HKFT::enthalpy_mole().

doublereal gibbs_RT ( ) const [virtual, inherited]

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.

Returns:: returns the species standard state gibbs free energy divided by RT

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, and PDSS_SSVol.

Definition at line 290 of file PDSS.cpp.

References Cantera::GasConstant, PDSS::gibbs_mole(), and PDSS::m_temp.

Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), and PDSS_HKFT::gibbs_RT_ref().

doublereal gibbs_RT_ref ( ) const [virtual]

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

Returns the species reference state gibbs free energy divided by RT at the current temperature.

Returns:: returns the reference state gibbs free energy divided by RT

Reimplemented from PDSS.

Definition at line 449 of file PDSS_HKFT.cpp.

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

doublereal gibbsDelp_mole ( ) const [virtual, inherited]

Get the difference in the standard state gibbs free energy between the current pressure and the reference pressure, p0.

Calculate the difference in Gibbs free energy between current p and the ref p0, in mks units of J kmol-1 K-1.

Definition at line 387 of file PDSS.cpp.

References Cantera::GasConstant, PDSS::gibbs_mole(), PDSS::gibbs_RT_ref(), and PDSS::m_temp.

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 1128 of file PDSS_HKFT.cpp.

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

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

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 610 of file PDSS_HKFT.cpp.

References PDSS::m_tp, PDSS_HKFT::m_waterProps, and PDSS_HKFT::m_waterSS.

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 541 of file PDSS_HKFT.cpp.

References Constituents::charge(), PDSS_HKFT::convertDGFormation(), PDSS_Water::density(), Cantera::fp2str(), PDSS_HKFT::gstar(), 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(), and PDSS_Water::setState_TP().

void initThermoXML	(	const XML_Node &	phaseNode,
		std::string &	id
	)			`[virtual]`

Initialization routine for the PDSS object based on the phaseNode.

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

Parameters:

	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.

Reimplemented from PDSS.

Definition at line 606 of file PDSS_HKFT.cpp.

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.

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

Reimplemented from PDSS.

Definition at line 254 of file PDSS_HKFT.cpp.

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

doublereal LookupGe ( const std::string & elemName ) [private]

Function to look up Element Free Energies.

Static function to look up Element Free Energies.

This static 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:: Return value contains the Gibbs free energy for that element

Exceptions:

CanteraError

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

This static function looks up the argument string in the database above and returns the associated Gibbs Free energies.

Parameters:

elemName

String. Only the first 3 characters are significant

Returns:: Return 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 1209 of file PDSS_HKFT.cpp.

References Constituents::elementIndex(), ENTROPY298_UNKNOWN, Constituents::entropyElement298(), and PDSS::m_tp.

Referenced by PDSS_HKFT::convertDGFormation().

doublereal maxTemp ( ) const [inline, inherited]

return the minimum temperature

Definition at line 442 of file PDSS.h.

References PDSS::m_maxTemp.

Referenced by VPSSMgr_General::createInstallPDSS(), VPSSMgr::initThermoXML(), and VPSSMgr::maxTemp().

doublereal minTemp ( ) const [inline, inherited]

return the minimum temperature

Definition at line 436 of file PDSS.h.

References PDSS::m_minTemp.

Referenced by VPSSMgr_General::createInstallPDSS(), VPSSMgr::initThermoXML(), and VPSSMgr::minTemp().

doublereal molarVolume ( ) const [virtual]

Return the molar volume at standard state.

Returns the species standard state molar volume at the current temperature and pressure

Returns:: returns the standard state molar volume divided by R units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 387 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 VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), PDSS_HKFT::density(), PDSS_HKFT::intEnergy_mole(), and PDSS_HKFT::molarVolume_ref().

doublereal molarVolume_ref ( ) const [virtual]

Return the molar volume at reference pressure.

Returns the species reference state molar volume at the current temperature.

Returns:: returns the reference state molar volume divided by R units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 485 of file PDSS_HKFT.cpp.

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

doublereal molecularWeight ( ) const [inherited]

Return the molecular weight of the species in units of kg kmol-1.

Definition at line 463 of file PDSS.cpp.

References PDSS::m_mw.

Referenced by HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

PDSS_HKFT & operator= ( const PDSS_HKFT & b )

Assignment operator.

Parameters:

b

Object to be copied

Definition at line 161 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, and PDSS_HKFT::m_Z_pr_tr.

doublereal pressure ( ) const [virtual]

Returns the pressure (Pa).

Reimplemented from PDSS.

Definition at line 499 of file PDSS_HKFT.cpp.

References PDSS::m_pres.

doublereal refPressure ( ) const [inline]

Return the reference pressure for this phase.

Reimplemented from PDSS.

Definition at line 248 of file PDSS_HKFT.h.

References PDSS::m_p0.

void reportParams	(	int &	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 1280 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, and PDSS_HKFT::m_omega_pr_tr.

PDSS_enumType reportPDSSType ( ) const [inherited]

Returns the type of the standard state parameterization.

Returns:: Returns the integer # of the parameterization

Definition at line 192 of file PDSS.cpp.

References PDSS::m_pdssType.

Referenced by VPSSMgr_General::reportPDSSType().

doublereal satPressure ( doublereal T ) [virtual, inherited]

saturation pressure

Parameters:

T

Temperature (Kelvin)

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, PDSS_SSVol, and PDSS_Water.

Definition at line 479 of file PDSS.cpp.

References PDSS::err().

Referenced by HMWSoln::satPressure().

void setMolecularWeight ( doublereal mw ) [inherited]

Set the molecular weight of the species.

Parameters:

mw

Molecular Weight in kg kmol-1

Definition at line 466 of file PDSS.cpp.

References PDSS::m_mw.

void setPressure ( doublereal pres ) [virtual]

Sets the pressure in the object.

Currently, this sets the pressure in the PDSS object. It is indeterminant what happens to the owning VPStandardStateTP object and to the VPSSMgr object.

Parameters:

pres

Pressure to be set (Pascal)

Reimplemented from PDSS.

Definition at line 504 of file PDSS_HKFT.cpp.

References PDSS::m_pres.

Referenced by PDSS_HKFT::setState_TP().

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 516 of file PDSS_HKFT.cpp.

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

Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), and VPSSMgr_Water_HKFT::_updateStandardStateThermo().

void setState_TR	(	doublereal	temp,
		doublereal	rho
	)			`[virtual, inherited]`

Set the internal temperature and density.

Parameters:

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

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, PDSS_SSVol, and PDSS_Water.

Definition at line 474 of file PDSS.cpp.

References PDSS::err().

void setTemperature ( doublereal temp ) [virtual]

Set the internal temperature.

Parameters:

temp

Temperature (Kelvin)

Reimplemented from PDSS.

Definition at line 508 of file PDSS_HKFT.cpp.

References PDSS::m_temp.

Referenced by PDSS_HKFT::setState_TP().

doublereal temperature ( ) const

Return the current storred temperature.

Reimplemented from PDSS.

Definition at line 512 of file PDSS_HKFT.cpp.

References PDSS::m_temp.

doublereal thermalExpansionCoeff ( ) const [virtual, inherited]

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

$\beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P$

Reimplemented in PDSS_Water.

Definition at line 421 of file PDSS.cpp.

Member Data Documentation

doublereal m_a1 [private]

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

Definition at line 664 of file PDSS_HKFT.h.

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

doublereal m_a2 [private]

Input a2 coefficient (cal gmol-1).

Definition at line 667 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::deltaG(), 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 670 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), 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 673 of file PDSS_HKFT.h.

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

doublereal m_born_coeff_j [private]

Born coefficient for the current ion or species.

Definition at line 625 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::operator=().

doublereal m_c1 [private]

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

Definition at line 676 of file PDSS_HKFT.h.

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

doublereal m_c2 [private]

Input c2 coefficient (cal K gmol-1).

Definition at line 679 of file PDSS_HKFT.h.

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

doublereal m_charge_j [private]

Charge of the ion.

Definition at line 697 of file PDSS_HKFT.h.

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

doublereal* m_cp0_R_ptr [protected, inherited]

Reference state heat capacity divided by R.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and m_p0

Definition at line 725 of file PDSS.h.

Referenced by PDSS_IdealGas::cp_R(), PDSS_SSVol::cp_R_ref(), PDSS_ConstVol::cp_R_ref(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_cpss_R_ptr [protected, inherited]

Standard state heat capacity divided by R.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and P

Definition at line 763 of file PDSS.h.

Referenced by PDSS_SSVol::cp_mole(), PDSS_ConstVol::cp_mole(), PDSS_SSVol::cp_R(), PDSS_ConstVol::cp_R(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

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 637 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 646 of file PDSS_HKFT.h.

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

doublereal m_densWaterSS [mutable, private]

density of standard-state water

internal temporary variable

Definition at line 619 of file PDSS_HKFT.h.

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

doublereal m_domega_jdT_prtr [private]

small value that is not quite zero

Definition at line 694 of file PDSS_HKFT.h.

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

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 661 of file PDSS_HKFT.h.

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

doublereal* m_g0_RT_ptr [protected, inherited]

Reference state gibbs free energy divided by RT.

Calculated at the current value of T and m_p0

Definition at line 739 of file PDSS.h.

Referenced by PDSS_IdealGas::gibbs_RT(), PDSS_SSVol::gibbs_RT_ref(), PDSS_IdealGas::gibbs_RT_ref(), PDSS_ConstVol::gibbs_RT_ref(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_gss_RT_ptr [protected, inherited]

Standard state gibbs free energy divided by RT.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and P

Definition at line 779 of file PDSS.h.

Referenced by PDSS_SSVol::gibbs_RT(), PDSS_ConstVol::gibbs_RT(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_h0_RT_ptr [protected, inherited]

Reference state enthalpy divided by RT.

Storage for the thermo properties is provided by VPSSMgr. This object owns a shallow pointer. Calculated at the current value of T and m_p0

Definition at line 717 of file PDSS.h.

Referenced by PDSS_IdealGas::enthalpy_RT(), PDSS_SSVol::enthalpy_RT_ref(), PDSS_IdealGas::enthalpy_RT_ref(), PDSS_ConstVol::enthalpy_RT_ref(), PDSS::initPtrs(), PDSS_SSVol::intEnergy_mole(), PDSS_IdealGas::intEnergy_mole(), PDSS_ConstVol::intEnergy_mole(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_hss_RT_ptr [protected, inherited]

Standard state enthalpy divided by RT.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and P

Definition at line 755 of file PDSS.h.

Referenced by PDSS_SSVol::enthalpy_RT(), PDSS_ConstVol::enthalpy_RT(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal m_maxTemp [protected, inherited]

Maximum temperature.

Definition at line 678 of file PDSS.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_IdealGas::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::initThermoXML(), PDSS::maxTemp(), PDSS::operator=(), and PDSS::reportParams().

doublereal m_minTemp [protected, inherited]

Minimum temperature.

Definition at line 675 of file PDSS.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_IdealGas::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::initThermoXML(), PDSS::minTemp(), PDSS::operator=(), and PDSS::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 655 of file PDSS_HKFT.h.

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

doublereal m_mw [protected, inherited]

Molecular Weight of the species.

Definition at line 694 of file PDSS.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::density(), PDSS_IdealGas::density(), PDSS_HKFT::density(), PDSS_ConstVol::density(), PDSS::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::molecularWeight(), PDSS::operator=(), PDSS::setMolecularWeight(), PDSS_SSVol::setState_TR(), PDSS_IdealGas::setState_TR(), and PDSS_ConstVol::setState_TR().

doublereal m_omega_pr_tr [private]

Input omega_pr_tr coefficient(cal gmol-1).

Definition at line 682 of file PDSS_HKFT.h.

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

doublereal m_p0 [protected, inherited]

PDSS_enumType m_pdssType [protected, inherited]

Enumerated type describing the type of the PDSS object.

Definition at line 663 of file PDSS.h.

Referenced by PDSS::operator=(), PDSS_ConstVol::PDSS_ConstVol(), PDSS_HKFT::PDSS_HKFT(), PDSS_IdealGas::PDSS_IdealGas(), PDSS_SSVol::PDSS_SSVol(), PDSS::reportParams(), and PDSS::reportPDSSType().

doublereal m_pres [mutable, protected, inherited]

State of the system - pressure.

Definition at line 669 of file PDSS.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::cp_R_ref(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaS(), PDSS_IdealGas::density(), PDSS_HKFT::enthalpy_mole(), PDSS_HKFT::enthalpy_RT_ref(), PDSS_IdealGas::entropy_R(), PDSS_HKFT::entropy_R_ref(), PDSS_IdealGas::gibbs_RT(), PDSS_HKFT::gibbs_RT_ref(), PDSS_HKFT::initThermo(), PDSS_SSVol::intEnergy_mole(), PDSS_HKFT::intEnergy_mole(), PDSS_ConstVol::intEnergy_mole(), PDSS_IdealGas::molarVolume(), PDSS_HKFT::molarVolume(), PDSS_HKFT::molarVolume_ref(), PDSS::operator=(), PDSS_HKFT::PDSS_HKFT(), PDSS_Water::pressure(), PDSS_HKFT::pressure(), PDSS::pressure(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_HKFT::setPressure(), PDSS_ConstVol::setPressure(), PDSS::setPressure(), PDSS_SSVol::setState_TP(), PDSS_IdealGas::setState_TP(), PDSS_IdealGas::setState_TR(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal m_presR_bar [private]

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

Definition at line 691 of file PDSS_HKFT.h.

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

doublereal m_r_e_j [private]

Electrostatic radii.

Definition at line 628 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::operator=().

doublereal* m_s0_R_ptr [protected, inherited]

Reference state entropy divided by R.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and m_p0

Definition at line 733 of file PDSS.h.

Referenced by PDSS_IdealGas::entropy_R(), PDSS_SSVol::entropy_R_ref(), PDSS_IdealGas::entropy_R_ref(), PDSS_ConstVol::entropy_R_ref(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

int m_spindex [protected, inherited]

Species index in the thermophase corresponding to this species.

Definition at line 699 of file PDSS.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::constructPDSSXML(), PDSS_HKFT::constructPDSSXML(), PDSS_ConstVol::constructPDSSXML(), PDSS_HKFT::convertDGFormation(), PDSS_SSVol::cp_mole(), PDSS_HKFT::cp_mole(), PDSS_ConstVol::cp_mole(), PDSS_SSVol::cp_R(), PDSS_IdealGas::cp_R(), PDSS_ConstVol::cp_R(), PDSS_SSVol::cp_R_ref(), PDSS_ConstVol::cp_R_ref(), PDSS_SSVol::cv_mole(), PDSS_ConstVol::cv_mole(), PDSS_SSVol::density(), PDSS_ConstVol::density(), PDSS_HKFT::enthalpy_mole(), PDSS_SSVol::enthalpy_RT(), PDSS_IdealGas::enthalpy_RT(), PDSS_ConstVol::enthalpy_RT(), PDSS_SSVol::enthalpy_RT_ref(), PDSS_IdealGas::enthalpy_RT_ref(), PDSS_ConstVol::enthalpy_RT_ref(), PDSS_SSVol::entropy_R(), PDSS_IdealGas::entropy_R(), PDSS_ConstVol::entropy_R(), PDSS_SSVol::entropy_R_ref(), PDSS_IdealGas::entropy_R_ref(), PDSS_ConstVol::entropy_R_ref(), PDSS_SSVol::gibbs_RT(), PDSS_IdealGas::gibbs_RT(), PDSS_ConstVol::gibbs_RT(), PDSS_SSVol::gibbs_RT_ref(), PDSS_IdealGas::gibbs_RT_ref(), PDSS_ConstVol::gibbs_RT_ref(), PDSS_SSVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_HKFT::initThermo(), PDSS_ConstVol::initThermo(), PDSS::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::initThermoXML(), PDSS_SSVol::intEnergy_mole(), PDSS_IdealGas::intEnergy_mole(), PDSS_ConstVol::intEnergy_mole(), PDSS_SSVol::molarVolume(), PDSS_ConstVol::molarVolume(), PDSS_SSVol::molarVolume_ref(), PDSS_ConstVol::molarVolume_ref(), PDSS::operator=(), PDSS::reportParams(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

SpeciesThermo* m_spthermo [protected, inherited]

Pointer to the species thermodynamic property manager.

This is a copy of the pointer in the ThermoPhase object. Note, this object doesn't own the pointer. If the SpeciesThermo ThermoPhase object doesn't know or doesn't control the calculation, this will be set to zero.

Definition at line 709 of file PDSS.h.

Referenced by PDSS::initAllPtrs(), PDSS_IdealGas::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::operator=(), PDSS::PDSS(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().