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
	PDSS_HKFT ()
	Default Constructor. 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...

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 ()
	Default Constructor. More...

	PDSS (const PDSS &b)=delete

PDSS &	operator= (const PDSS &b)=delete

virtual	~PDSS ()

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...

void	setReferenceThermo (shared_ptr< SpeciesThermoInterpType > stit)
	Set the SpeciesThermoInterpType object used to calculate reference state properties. More...

void	setParameters (const AnyMap &node)
	Set model parameters from an AnyMap phase description, e.g. More...

Initialization of the Object
VPStandardStateTP *	m_tp
	Parent VPStandardStateTP (ThermoPhase) object. More...

size_t	m_spindex
	Index of this species within the parent phase. More...

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

doublereal	m_densWaterSS
	density of standard-state water. internal temporary variable More...

std::unique_ptr< WaterProps >	m_waterProps
	Pointer to the water property calculator. 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 int	s_InputInconsistencyErrorExit = 1
	Static variable determining error exiting. More...

void	setParent (VPStandardStateTP *phase, size_t k)
	Set the parent VPStandardStateTP object of this PDSS object. More...

virtual void	initThermo ()
	Initialization routine. More...

void	setDeltaH0 (double dh0)
	Set enthalpy of formation at Pr, Tr [J/kmol]. More...

void	setDeltaG0 (double dg0)
	Set Gibbs free energy of formation at Pr, Tr [J/kmol]. More...

void	setS0 (double s0)
	Set entropy of formation at Pr, Tr [J/kmol/K]. More...

void	set_a (double *a)
	Set "a" coefficients (array of 4 elements). More...

void	set_c (double *c)
	Set "c" coefficients (array of 2 elements). More...

void	setOmega (double omega)
	Set omega [J/kmol]. More...

void	setParametersFromXML (const XML_Node &speciesNode)
	Initialization routine for the PDSS object based on the speciesNode. 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...

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...

Additional Inherited Members
Protected Attributes inherited from PDSS
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...

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

AnyMap	m_input
	Input data supplied via setParameters. More...

shared_ptr< SpeciesThermoInterpType >	m_spthermo
	Pointer to the species thermodynamic property manager. More...

Detailed Description

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

Definition at line 27 of file PDSS_HKFT.h.

Constructor & Destructor Documentation

◆ PDSS_HKFT()

PDSS_HKFT ( )

Default Constructor.

Definition at line 25 of file PDSS_HKFT.cpp.

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

Member Function Documentation

◆ enthalpy_mole()

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 50 of file PDSS_HKFT.cpp.

References PDSS_HKFT::entropy_mole(), PDSS_HKFT::gibbs_mole(), and PDSS::m_temp.

◆ enthalpy_mole2()

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: the species standard state enthalpy in J kmol-1

Definition at line 57 of file PDSS_HKFT.cpp.

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

◆ intEnergy_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 63 of file PDSS_HKFT.cpp.

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

◆ entropy_mole()

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 68 of file PDSS_HKFT.cpp.

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

Referenced by PDSS_HKFT::enthalpy_mole().

◆ gibbs_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 73 of file PDSS_HKFT.cpp.

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

Referenced by PDSS_HKFT::enthalpy_mole().

◆ cp_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 78 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_Z_pr_tr, and Cantera::toSI().

◆ molarVolume()

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 137 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 Cantera::toSI().

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

◆ density()

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 180 of file PDSS_HKFT.cpp.

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

◆ gibbs_RT_ref()

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 185 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().

◆ enthalpy_RT_ref()

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 194 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().

◆ 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 at the current temperature, divided by R.

Reimplemented from PDSS.

Definition at line 203 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().

◆ 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.

Reimplemented from PDSS.

Definition at line 212 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().

◆ molarVolume_ref()

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 221 of file PDSS_HKFT.cpp.

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

◆ 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 230 of file PDSS_HKFT.cpp.

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

◆ setParent()

void setParent	(	VPStandardStateTP *	phase,
		size_t	k
	)

inlinevirtual

Set the parent VPStandardStateTP object of this PDSS object.

This information is only used by certain PDSS subclasses

Parameters

phase	Pointer to the parent phase
k	Index of this species in the phase

Reimplemented from PDSS.

Definition at line 82 of file PDSS_HKFT.h.

References PDSS_HKFT::m_spindex, and PDSS_HKFT::m_tp.

◆ initThermo()

void initThermo ( )

virtual

Initialization routine.

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

Reimplemented from PDSS.

Definition at line 236 of file PDSS_HKFT.cpp.

References Phase::charge(), AnyMap::convert(), PDSS_HKFT::convertDGFormation(), PDSS_Water::density(), PDSS_HKFT::gstar(), AnyMap::hasKey(), PDSS::initThermo(), 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_densWaterSS, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_Entrop_tr_pr, PDSS::m_input, PDSS_HKFT::m_Mu0_tr_pr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS_HKFT::m_spindex, PDSS::m_temp, PDSS_HKFT::m_tp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_waterSS, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, Cantera::OneAtm, PDSS_HKFT::s_InputInconsistencyErrorExit, PDSS_Water::setState_TP(), Phase::speciesName(), Cantera::toSI(), AnyMap::units(), and Cantera::warn_user().

◆ setDeltaH0()

void setDeltaH0 ( double dh0 )

Set enthalpy of formation at Pr, Tr [J/kmol].

Definition at line 345 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_deltaH_formation_tr_pr, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setDeltaG0()

void setDeltaG0 ( double dg0 )

Set Gibbs free energy of formation at Pr, Tr [J/kmol].

Definition at line 349 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_deltaG_formation_tr_pr, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setS0()

void setS0 ( double s0 )

Set entropy of formation at Pr, Tr [J/kmol/K].

Definition at line 353 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::setParametersFromXML().

◆ set_a()

void set_a ( double * a )

Set "a" coefficients (array of 4 elements).

Units of each coefficient are [J/kmol/Pa, J/kmol, J*K/kmol/Pa, J*K/kmol]

Definition at line 357 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ set_c()

void set_c ( double * c )

Set "c" coefficients (array of 2 elements).

Units of each coefficient are [J/kmol/K, J*K/kmol]

Definition at line 364 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setOmega()

void setOmega ( double omega )

Set omega [J/kmol].

Definition at line 369 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_omega_pr_tr, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setParametersFromXML()

void setParametersFromXML ( const XML_Node & speciesNode )

virtual

Initialization routine for the PDSS object based on the speciesNode.

This is a cascading call, where each level should call the the parent level. This function is called before initThermo()

Deprecated:: The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from PDSS.

Definition at line 373 of file PDSS_HKFT.cpp.

References XML_Node::attrib(), Cantera::caseInsensitiveEquals(), XML_Node::findByName(), Cantera::fpValueCheck(), Cantera::getFloat(), XML_Node::hasChild(), PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_p0, XML_Node::name(), Cantera::OneAtm, PDSS_HKFT::set_a(), PDSS_HKFT::set_c(), PDSS_HKFT::setDeltaG0(), PDSS_HKFT::setDeltaH0(), PDSS_HKFT::setOmega(), PDSS::setParametersFromXML(), PDSS_HKFT::setS0(), and Cantera::strSItoDbl().

◆ reportParams()

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 737 of file PDSS_HKFT.cpp.

◆ deltaG()

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 505 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 Cantera::toSI().

Referenced by PDSS_HKFT::gibbs_mole().

◆ deltaS()

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 539 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 Cantera::toSI().

Referenced by PDSS_HKFT::entropy_mole().

◆ deltaH()

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 456 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 Cantera::toSI().

Referenced by PDSS_HKFT::enthalpy_mole2().

◆ ag()

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 580 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

◆ bg()

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 594 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

◆ 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 642 of file PDSS_HKFT.cpp.

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

Referenced by PDSS_HKFT::gstar().

◆ f()

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 608 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::gstar().

◆ 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 695 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().

◆ LookupGe()

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 703 of file PDSS_HKFT.cpp.

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

Referenced by PDSS_HKFT::convertDGFormation().

◆ 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 717 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_HKFT::m_spindex, PDSS_HKFT::m_tp, Phase::nAtoms(), Phase::nElements(), and Cantera::toSI().

Referenced by PDSS_HKFT::initThermo().

Member Data Documentation

◆ m_tp

VPStandardStateTP* m_tp

private

Parent VPStandardStateTP (ThermoPhase) object.

Definition at line 141 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::initThermo(), PDSS_HKFT::LookupGe(), and PDSS_HKFT::setParent().

◆ m_spindex

size_t m_spindex

private

Index of this species within the parent phase.

Definition at line 142 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::initThermo(), and PDSS_HKFT::setParent().

◆ m_waterSS

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 261 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::initThermo(), and PDSS_HKFT::molarVolume_ref().

◆ m_densWaterSS

doublereal m_densWaterSS

mutableprivate

density of standard-state water. internal temporary variable

Definition at line 264 of file PDSS_HKFT.h.

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

◆ m_waterProps

std::unique_ptr<WaterProps> m_waterProps

private

Pointer to the water property calculator.

Definition at line 267 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::molarVolume().

◆ m_deltaG_formation_tr_pr

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 276 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::initThermo(), and PDSS_HKFT::setDeltaG0().

◆ m_deltaH_formation_tr_pr

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 285 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::initThermo(), and PDSS_HKFT::setDeltaH0().

◆ m_Mu0_tr_pr

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 294 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::gibbs_mole(), and PDSS_HKFT::initThermo().

◆ m_Entrop_tr_pr

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 300 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::deltaG(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::entropy_mole(), and PDSS_HKFT::initThermo().

◆ m_a1

doublereal m_a1

private

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

Definition at line 303 of file PDSS_HKFT.h.

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

◆ m_a2

doublereal m_a2

private

Input a2 coefficient (cal gmol-1)

Definition at line 306 of file PDSS_HKFT.h.

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

◆ m_a3

doublereal m_a3

private

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

Definition at line 309 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::molarVolume(), and PDSS_HKFT::set_a().

◆ m_a4

doublereal m_a4

private

Input a4 coefficient (cal K gmol-1)

Definition at line 312 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::molarVolume(), and PDSS_HKFT::set_a().

◆ m_c1

doublereal m_c1

private

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

Definition at line 315 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::set_c().

◆ m_c2

doublereal m_c2

private

Input c2 coefficient (cal K gmol-1)

Definition at line 318 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::set_c().

◆ m_omega_pr_tr

doublereal m_omega_pr_tr

private

Input omega_pr_tr coefficient(cal gmol-1)

Definition at line 321 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::molarVolume(), and PDSS_HKFT::setOmega().

◆ m_Y_pr_tr

doublereal m_Y_pr_tr

private

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

Definition at line 324 of file PDSS_HKFT.h.

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

◆ m_Z_pr_tr

doublereal m_Z_pr_tr

private

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

Definition at line 327 of file PDSS_HKFT.h.

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

◆ m_presR_bar

doublereal m_presR_bar

private

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

Definition at line 330 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::PDSS_HKFT().

◆ m_domega_jdT_prtr

doublereal m_domega_jdT_prtr

private

small value that is not quite zero

Definition at line 333 of file PDSS_HKFT.h.

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

◆ m_charge_j

doublereal m_charge_j

private

Charge of the ion.

Definition at line 336 of file PDSS_HKFT.h.

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

◆ s_InputInconsistencyErrorExit

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 343 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::initThermo().

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

Public Member Functions

Initialization of the Object

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PDSS_HKFT()

Member Function Documentation

◆ enthalpy_mole()

◆ enthalpy_mole2()

◆ intEnergy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ molarVolume()

◆ density()

◆ gibbs_RT_ref()

◆ enthalpy_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ molarVolume_ref()

◆ setState_TP()

◆ setParent()

◆ initThermo()

◆ setDeltaH0()

◆ setDeltaG0()

◆ setS0()

◆ set_a()

◆ set_c()

◆ setOmega()

◆ setParametersFromXML()

◆ reportParams()

◆ deltaG()

◆ deltaS()

◆ deltaH()

◆ ag()

◆ bg()

◆ g()

◆ f()

◆ gstar()

◆ LookupGe()

◆ convertDGFormation()

Member Data Documentation

◆ m_tp

◆ m_spindex

◆ m_waterSS

◆ m_densWaterSS

◆ m_waterProps

◆ m_deltaG_formation_tr_pr

◆ m_deltaH_formation_tr_pr

◆ m_Mu0_tr_pr

◆ m_Entrop_tr_pr

◆ m_a1

◆ m_a2

◆ m_a3

◆ m_a4

◆ m_c1

◆ m_c2

◆ m_omega_pr_tr

◆ m_Y_pr_tr

◆ m_Z_pr_tr

◆ m_presR_bar

◆ m_domega_jdT_prtr

◆ m_charge_j

◆ s_InputInconsistencyErrorExit