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

#include <PDSS_HKFT.h>

Inheritance diagram for PDSS_HKFT:

Detailed Description

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

Definition at line 27 of file PDSS_HKFT.h.

Public Member Functions
	PDSS_HKFT ()
	Default Constructor.

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

double	intEnergy_mole () const override
	Return the molar internal Energy in units of J kmol-1.

double	entropy_mole () const override
	Return the molar entropy in units of J kmol-1 K-1.

double	gibbs_mole () const override
	Return the molar Gibbs free energy in units of J kmol-1.

double	cp_mole () const override
	Return the molar const pressure heat capacity in units of J kmol-1 K-1.

double	molarVolume () const override
	Return the molar volume at standard state.

double	density () const override
	Return the standard state density at standard state.

Properties of the Reference State of the Species in the Solution
double	refPressure () const

double	gibbs_RT_ref () const override
	Return the molar Gibbs free energy divided by RT at reference pressure.

double	enthalpy_RT_ref () const override
	Return the molar enthalpy divided by RT at reference pressure.

double	entropy_R_ref () const override
	Return the molar entropy divided by R at reference pressure.

double	cp_R_ref () const override
	Return the molar heat capacity divided by R at reference pressure.

double	molarVolume_ref () const override
	Return the molar volume at reference pressure.

Mechanical Equation of State Properties
void	setState_TP (double temp, double pres) override
	Set the internal temperature and pressure.

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

void	initThermo () override
	Initialization routine.

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

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

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

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

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

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

void	getParameters (AnyMap &eosNode) const override
	Store the parameters needed to reconstruct a copy of this PDSS object.

Public Member Functions inherited from PDSS_Molar
double	enthalpy_RT () const override
	Return the standard state molar enthalpy divided by RT.

double	entropy_R () const override
	Return the standard state entropy divided by RT.

double	gibbs_RT () const override
	Return the molar Gibbs free energy divided by RT.

double	cp_R () const override
	Return the molar const pressure heat capacity divided by RT.

Public Member Functions inherited from PDSS
virtual void	setTemperature (double temp)
	Set the internal temperature.

virtual double	temperature () const
	Return the current stored temperature.

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

virtual double	critTemperature () const
	critical temperature

virtual double	critPressure () const
	critical pressure

virtual double	critDensity () const
	critical density

virtual double	satPressure (double T)
	saturation pressure

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

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

	PDSS ()=default
	Default Constructor.

	PDSS (const PDSS &b)=delete

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

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

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

double	minTemp () const
	return the minimum temperature

double	maxTemp () const
	return the minimum temperature

virtual double	pressure () const
	Returns the pressure (Pa)

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

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

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

void	setParameters (const AnyMap &node)
	Set model parameters from an AnyMap phase description, for example from the `equation-of-state` field of a species definition.

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

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

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

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

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

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

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

double	LookupGe (const 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
VPStandardStateTP *	m_tp
	Parent VPStandardStateTP (ThermoPhase) object.

size_t	m_spindex
	Index of this species within the parent phase.

PDSS_Water *	m_waterSS = nullptr
	Water standard state calculator.

UnitSystem	m_units

double	m_densWaterSS = -1.0
	density of standard-state water. internal temporary variable

unique_ptr< WaterProps >	m_waterProps
	Pointer to the water property calculator.

double	m_deltaG_formation_tr_pr = NAN
	Input value of deltaG of Formation at Tr and Pr (cal gmol-1)

double	m_deltaH_formation_tr_pr = NAN
	Input value of deltaH of Formation at Tr and Pr (cal gmol-1)

double	m_Mu0_tr_pr = 0.0
	Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r.

double	m_Entrop_tr_pr = NAN
	Input value of S_j at Tr and Pr (cal gmol-1 K-1)

double	m_a1 = 0.0
	Input a1 coefficient (cal gmol-1 bar-1)

double	m_a2 = 0.0
	Input a2 coefficient (cal gmol-1)

double	m_a3 = 0.0
	Input a3 coefficient (cal K gmol-1 bar-1)

double	m_a4 = 0.0
	Input a4 coefficient (cal K gmol-1)

double	m_c1 = 0.0
	Input c1 coefficient (cal gmol-1 K-1)

double	m_c2 = 0.0
	Input c2 coefficient (cal K gmol-1)

double	m_omega_pr_tr = 0.0
	Input omega_pr_tr coefficient(cal gmol-1)

double	m_Y_pr_tr = 0.0
	y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar

double	m_Z_pr_tr = 0.0
	Z = -1 / relEpsilon at 298.15 and 1 bar.

double	m_presR_bar = OneAtm * 1.0E-5
	Reference pressure is 1 atm in units of bar= 1.0132.

double	m_domega_jdT_prtr = 0.0
	small value that is not quite zero

double	m_charge_j = 0.0
	Charge of the ion.

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

Additional Inherited Members
Protected Attributes inherited from PDSS
double	m_temp = -1.0
	Current temperature used by the PDSS object.

double	m_pres = -1.0
	State of the system - pressure.

double	m_p0 = -1.0
	Reference state pressure of the species.

double	m_minTemp = -1.0
	Minimum temperature.

double	m_maxTemp = 10000.0
	Maximum temperature.

double	m_mw = 0.0
	Molecular Weight of the species.

AnyMap	m_input
	Input data supplied via setParameters.

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

Constructor & Destructor Documentation

◆ PDSS_HKFT()

PDSS_HKFT ( )

Default Constructor.

Definition at line 23 of file PDSS_HKFT.cpp.

Member Function Documentation

◆ enthalpy_mole()

double enthalpy_mole ( ) const

overridevirtual

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 29 of file PDSS_HKFT.cpp.

◆ intEnergy_mole()

double intEnergy_mole ( ) const

overridevirtual

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 36 of file PDSS_HKFT.cpp.

◆ entropy_mole()

double entropy_mole ( ) const

overridevirtual

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 41 of file PDSS_HKFT.cpp.

◆ gibbs_mole()

double gibbs_mole ( ) const

overridevirtual

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 46 of file PDSS_HKFT.cpp.

◆ cp_mole()

double cp_mole ( ) const

overridevirtual

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 51 of file PDSS_HKFT.cpp.

◆ molarVolume()

double molarVolume ( ) const

overridevirtual

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 107 of file PDSS_HKFT.cpp.

◆ density()

double density ( ) const

overridevirtual

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 150 of file PDSS_HKFT.cpp.

◆ refPressure()

double refPressure ( ) const

inline

Definition at line 51 of file PDSS_HKFT.h.

◆ gibbs_RT_ref()

double gibbs_RT_ref ( ) const

overridevirtual

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 155 of file PDSS_HKFT.cpp.

◆ enthalpy_RT_ref()

double enthalpy_RT_ref ( ) const

overridevirtual

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 164 of file PDSS_HKFT.cpp.

◆ entropy_R_ref()

double entropy_R_ref ( ) const

overridevirtual

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 173 of file PDSS_HKFT.cpp.

◆ cp_R_ref()

double cp_R_ref ( ) const

overridevirtual

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 182 of file PDSS_HKFT.cpp.

◆ molarVolume_ref()

double molarVolume_ref ( ) const

overridevirtual

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 191 of file PDSS_HKFT.cpp.

◆ setState_TP()

void setState_TP	(	double	temp,
		double	pres
	)

overridevirtual

Set the internal temperature and pressure.

Parameters

temp	Temperature (Kelvin)
pres	pressure (Pascals)

Reimplemented from PDSS.

Definition at line 200 of file PDSS_HKFT.cpp.

◆ setParent()

void setParent	(	VPStandardStateTP *	phase,
		size_t	k
	)

inlineoverridevirtual

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 71 of file PDSS_HKFT.h.

◆ initThermo()

void initThermo ( )

overridevirtual

Initialization routine.

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

Reimplemented from PDSS.

Definition at line 206 of file PDSS_HKFT.cpp.

◆ setDeltaH0()

void setDeltaH0 ( double dh0 )

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

Definition at line 315 of file PDSS_HKFT.cpp.

◆ setDeltaG0()

void setDeltaG0 ( double dg0 )

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

Definition at line 319 of file PDSS_HKFT.cpp.

◆ setS0()

void setS0 ( double s0 )

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

Definition at line 323 of file PDSS_HKFT.cpp.

◆ 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 327 of file PDSS_HKFT.cpp.

◆ 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 334 of file PDSS_HKFT.cpp.

◆ setOmega()

void setOmega ( double omega )

Set omega [J/kmol].

Definition at line 339 of file PDSS_HKFT.cpp.

◆ getParameters()

void getParameters ( AnyMap & eosNode ) const

overridevirtual

Store the parameters needed to reconstruct a copy of this PDSS object.

Reimplemented from PDSS.

Definition at line 343 of file PDSS_HKFT.cpp.

◆ deltaG()

double 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 Eqn. 59 in Johnson et al. [13].

Definition at line 365 of file PDSS_HKFT.cpp.

◆ deltaS()

double 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. [13]. Actually, there appears to be an error in the latter. This is a correction.

Definition at line 398 of file PDSS_HKFT.cpp.

◆ ag()

double ag	(	const double	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 438 of file PDSS_HKFT.cpp.

◆ bg()

double bg	(	const double	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 452 of file PDSS_HKFT.cpp.

◆ g()

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

private

function g appearing in the formulation

Function \( g \) (Eqn. 49) appearing in the Johnson et al. [13] 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 500 of file PDSS_HKFT.cpp.

◆ f()

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

private

Difference function f appearing in the formulation.

Function \( f \) (Eqn. 52) appearing in the Johnson et al. [13] formulation of \( \omega_j \) (Eqn. 46).

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 466 of file PDSS_HKFT.cpp.

◆ gstar()

double gstar	(	const double	temp,
		const double	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 553 of file PDSS_HKFT.cpp.

◆ LookupGe()

double LookupGe ( const 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 561 of file PDSS_HKFT.cpp.

◆ 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 575 of file PDSS_HKFT.cpp.

Member Data Documentation

◆ m_tp

VPStandardStateTP* m_tp

private

Parent VPStandardStateTP (ThermoPhase) object.

Definition at line 100 of file PDSS_HKFT.h.

◆ m_spindex

size_t m_spindex

private

Index of this species within the parent phase.

Definition at line 101 of file PDSS_HKFT.h.

◆ m_waterSS

PDSS_Water* m_waterSS = nullptr

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 213 of file PDSS_HKFT.h.

◆ m_units

UnitSystem m_units

private

Definition at line 215 of file PDSS_HKFT.h.

◆ m_densWaterSS

double m_densWaterSS = -1.0

mutableprivate

density of standard-state water. internal temporary variable

Definition at line 218 of file PDSS_HKFT.h.

◆ m_waterProps

unique_ptr<WaterProps> m_waterProps

private

Pointer to the water property calculator.

Definition at line 221 of file PDSS_HKFT.h.

◆ m_deltaG_formation_tr_pr

double m_deltaG_formation_tr_pr = NAN

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 230 of file PDSS_HKFT.h.

◆ m_deltaH_formation_tr_pr

double m_deltaH_formation_tr_pr = NAN

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 239 of file PDSS_HKFT.h.

◆ m_Mu0_tr_pr

double m_Mu0_tr_pr = 0.0

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 248 of file PDSS_HKFT.h.

◆ m_Entrop_tr_pr

double m_Entrop_tr_pr = NAN

private

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

Tr = 298.15 Pr = 1 atm

Definition at line 254 of file PDSS_HKFT.h.

◆ m_a1

double m_a1 = 0.0

private

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

Definition at line 257 of file PDSS_HKFT.h.

◆ m_a2

double m_a2 = 0.0

private

Input a2 coefficient (cal gmol-1)

Definition at line 260 of file PDSS_HKFT.h.

◆ m_a3

double m_a3 = 0.0

private

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

Definition at line 263 of file PDSS_HKFT.h.

◆ m_a4

double m_a4 = 0.0

private

Input a4 coefficient (cal K gmol-1)

Definition at line 266 of file PDSS_HKFT.h.

◆ m_c1

double m_c1 = 0.0

private

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

Definition at line 269 of file PDSS_HKFT.h.

◆ m_c2

double m_c2 = 0.0

private

Input c2 coefficient (cal K gmol-1)

Definition at line 272 of file PDSS_HKFT.h.

◆ m_omega_pr_tr

double m_omega_pr_tr = 0.0

private

Input omega_pr_tr coefficient(cal gmol-1)

Definition at line 275 of file PDSS_HKFT.h.

◆ m_Y_pr_tr

double m_Y_pr_tr = 0.0

private

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

Definition at line 278 of file PDSS_HKFT.h.

◆ m_Z_pr_tr

double m_Z_pr_tr = 0.0

private

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

Definition at line 281 of file PDSS_HKFT.h.

◆ m_presR_bar

double m_presR_bar = OneAtm * 1.0E-5

private

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

Definition at line 284 of file PDSS_HKFT.h.

◆ m_domega_jdT_prtr

double m_domega_jdT_prtr = 0.0

private

small value that is not quite zero

Definition at line 287 of file PDSS_HKFT.h.

◆ m_charge_j

double m_charge_j = 0.0

private

Charge of the ion.

Definition at line 290 of file PDSS_HKFT.h.

◆ 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 297 of file PDSS_HKFT.h.

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

Detailed Description

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ PDSS_HKFT()

Member Function Documentation

◆ enthalpy_mole()

◆ intEnergy_mole()

◆ entropy_mole()

◆ gibbs_mole()

◆ cp_mole()

◆ molarVolume()

◆ density()

◆ refPressure()

◆ 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()

◆ getParameters()

◆ deltaG()

◆ deltaS()

◆ ag()

◆ bg()

◆ g()

◆ f()

◆ gstar()

◆ LookupGe()

◆ convertDGFormation()

Member Data Documentation

◆ m_tp

◆ m_spindex

◆ m_waterSS

◆ m_units

◆ 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