Virtual base class for a species with a pressure dependent standard state. More...

#include <PDSS.h>

Inheritance diagram for PDSS:

Detailed Description

Virtual base class for a species with a pressure dependent standard state.

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 have a reference to a SpeciesThermoInterpType object which handles the calculation of the reference state temperature behavior of the species.

This class is analogous 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 146 of file PDSS.h.

Public Member Functions
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 void	setState_TR (double temp, double rho)
	Set the internal temperature and density.

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.

Constructors
	PDSS ()=default
	Default Constructor.

	PDSS (const PDSS &b)=delete

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

Molar Thermodynamic Properties of the Species Standard State
virtual double	enthalpy_mole () const
	Return the molar enthalpy in units of J kmol-1.

virtual double	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Mechanical Equation of State Properties
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.

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

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

virtual void	initThermo ()
	Initialization routine.

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.

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

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

Protected Attributes
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()

PDSS ( )

default

Default Constructor.

Member Function Documentation

◆ enthalpy_mole()

double 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 in PDSS_Nondimensional, PDSS_HKFT, and PDSS_Water.

Definition at line 18 of file PDSS.cpp.

◆ enthalpy_RT()

double enthalpy_RT ( ) const

virtual

Return the standard state molar enthalpy divided by RT.

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

Reimplemented in PDSS_Molar, PDSS_Nondimensional, and PDSS_IonsFromNeutral.

Definition at line 23 of file PDSS.cpp.

◆ intEnergy_mole()

double 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 in PDSS_ConstVol, PDSS_HKFT, PDSS_IdealGas, PDSS_IonsFromNeutral, PDSS_SSVol, and PDSS_Water.

Definition at line 28 of file PDSS.cpp.

◆ entropy_mole()

double 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 in PDSS_Nondimensional, PDSS_HKFT, and PDSS_Water.

Definition at line 33 of file PDSS.cpp.

◆ entropy_R()

double entropy_R ( ) const

virtual

Return the standard state entropy divided by RT.

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

Reimplemented in PDSS_Molar, PDSS_Nondimensional, and PDSS_IonsFromNeutral.

Definition at line 38 of file PDSS.cpp.

◆ gibbs_mole()

double 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 in PDSS_Nondimensional, PDSS_HKFT, and PDSS_Water.

Definition at line 43 of file PDSS.cpp.

◆ gibbs_RT()

double gibbs_RT ( ) const

virtual

Return the molar Gibbs free energy divided by RT.

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

Reimplemented in PDSS_Molar, PDSS_Nondimensional, and PDSS_IonsFromNeutral.

Definition at line 48 of file PDSS.cpp.

◆ cp_mole()

double 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 in PDSS_Nondimensional, PDSS_HKFT, and PDSS_Water.

Definition at line 53 of file PDSS.cpp.

◆ cp_R()

double cp_R ( ) const

virtual

Return the molar const pressure heat capacity divided by RT.

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

Reimplemented in PDSS_Molar, PDSS_Nondimensional, and PDSS_IonsFromNeutral.

Definition at line 58 of file PDSS.cpp.

◆ cv_mole()

double 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.

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, PDSS_SSVol, and PDSS_Water.

Definition at line 73 of file PDSS.cpp.

◆ molarVolume()

double 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 in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 63 of file PDSS.cpp.

◆ density()

double 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 in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 68 of file PDSS.cpp.

◆ enthalpyDelp_mole()

double enthalpyDelp_mole ( ) const

virtual

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

Deprecated:: To be removed after Cantera 3.0

Definition at line 103 of file PDSS.cpp.

◆ entropyDelp_mole()

double entropyDelp_mole ( ) const

virtual

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

Deprecated:: To be removed after Cantera 3.0

Definition at line 109 of file PDSS.cpp.

◆ gibbsDelp_mole()

double gibbsDelp_mole ( ) const

virtual

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

Deprecated:: To be removed after Cantera 3.0

Definition at line 115 of file PDSS.cpp.

◆ cpDelp_mole()

double cpDelp_mole ( ) const

virtual

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

Deprecated:: To be removed after Cantera 3.0

Definition at line 121 of file PDSS.cpp.

◆ refPressure()

double refPressure ( ) const

inline

Return the reference pressure for this phase.

Definition at line 273 of file PDSS.h.

◆ minTemp()

double minTemp ( ) const

inline

return the minimum temperature

Definition at line 278 of file PDSS.h.

◆ maxTemp()

double maxTemp ( ) const

inline

return the minimum temperature

Definition at line 283 of file PDSS.h.

◆ gibbs_RT_ref()

double 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 in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 78 of file PDSS.cpp.

◆ enthalpy_RT_ref()

double 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 in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 83 of file PDSS.cpp.

◆ entropy_R_ref()

double 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 in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 88 of file PDSS.cpp.

◆ cp_R_ref()

double 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 in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 93 of file PDSS.cpp.

◆ molarVolume_ref()

double molarVolume_ref ( ) const

virtual

Return the molar volume at reference pressure.

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

Reimplemented in PDSS_Nondimensional, PDSS_HKFT, PDSS_IonsFromNeutral, and PDSS_Water.

Definition at line 98 of file PDSS.cpp.

◆ pressure()

double pressure ( ) const

virtual

Returns the pressure (Pa)

Reimplemented in PDSS_IdealGas, and PDSS_Water.

Definition at line 127 of file PDSS.cpp.

◆ setPressure()

void setPressure ( double 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.

Parameters

pres	Pressure to be set (Pascal)

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, PDSS_SSVol, and PDSS_Water.

Definition at line 152 of file PDSS.cpp.

◆ thermalExpansionCoeff()

double thermalExpansionCoeff ( ) const

virtual

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 132 of file PDSS.cpp.

◆ setTemperature()

void setTemperature ( double temp )

virtual

Set the internal temperature.

Parameters

temp	Temperature (Kelvin)

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, PDSS_SSVol, and PDSS_Water.

Definition at line 162 of file PDSS.cpp.

◆ temperature()

double temperature ( ) const

virtual

Return the current stored temperature.

Definition at line 157 of file PDSS.cpp.

◆ setState_TP()

void setState_TP	(	double	temp,
		double	pres
	)

virtual

Set the internal temperature and pressure.

Parameters

temp	Temperature (Kelvin)
pres	pressure (Pascals)

Reimplemented in PDSS_ConstVol, PDSS_HKFT, PDSS_IdealGas, PDSS_IonsFromNeutral, PDSS_SSVol, and PDSS_Water.

Definition at line 176 of file PDSS.cpp.

◆ setState_TR()

void setState_TR	(	double	temp,
		double	rho
	)

virtual

Set the internal temperature and density.

Parameters

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

Deprecated:: To be removed after Cantera 3.0

Reimplemented in PDSS_ConstVol, PDSS_IdealGas, and PDSS_Water.

Definition at line 181 of file PDSS.cpp.

◆ critTemperature()

double critTemperature ( ) const

virtual

critical temperature

Reimplemented in PDSS_Water.

Definition at line 137 of file PDSS.cpp.

◆ critPressure()

double critPressure ( ) const

virtual

critical pressure

Reimplemented in PDSS_Water.

Definition at line 142 of file PDSS.cpp.

◆ critDensity()

double critDensity ( ) const

virtual

critical density

Reimplemented in PDSS_Water.

Definition at line 147 of file PDSS.cpp.

◆ satPressure()

double satPressure ( double T )

virtual

saturation pressure

Parameters

T	Temperature (Kelvin)

Reimplemented in PDSS_ConstVol, PDSS_SSVol, and PDSS_Water.

Definition at line 186 of file PDSS.cpp.

◆ molecularWeight()

double molecularWeight ( ) const

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

Definition at line 167 of file PDSS.cpp.

◆ setMolecularWeight()

void setMolecularWeight ( double mw )

Set the molecular weight of the species.

Parameters

mw	Molecular Weight in kg kmol-1

Definition at line 171 of file PDSS.cpp.

◆ setReferenceThermo()

void setReferenceThermo ( shared_ptr< SpeciesThermoInterpType > stit )

inline

Set the SpeciesThermoInterpType object used to calculate reference state properties.

Definition at line 401 of file PDSS.h.

◆ setParent()

virtual 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 in PDSS_HKFT, and PDSS_IonsFromNeutral.

Definition at line 411 of file PDSS.h.

◆ initThermo()

virtual void initThermo ( )

inlinevirtual

Initialization routine.

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

Reimplemented in PDSS_ConstVol, PDSS_HKFT, PDSS_IdealGas, PDSS_IonsFromNeutral, and PDSS_SSVol.

Definition at line 418 of file PDSS.h.

◆ setParameters()

void setParameters ( const AnyMap & node )

inline

Set model parameters from an AnyMap phase description, for example from the equation-of-state field of a species definition.

Definition at line 422 of file PDSS.h.

◆ getParameters()

virtual void getParameters ( AnyMap & eosNode ) const

inlinevirtual

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

Reimplemented in PDSS_ConstVol, PDSS_HKFT, PDSS_IdealGas, PDSS_IonsFromNeutral, PDSS_SSVol, and PDSS_Water.

Definition at line 427 of file PDSS.h.

◆ reportParams()

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

virtual

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

Parameters

kindex	Species index (unused)
type	Integer type of the standard type (unused)
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).

Deprecated:: To be removed after Cantera 3.0. Use getParameters() instead.

Reimplemented in PDSS_HKFT.

Definition at line 191 of file PDSS.cpp.

Member Data Documentation

◆ m_temp

double m_temp = -1.0

mutableprotected

Current temperature used by the PDSS object.

Definition at line 449 of file PDSS.h.

◆ m_pres

double m_pres = -1.0

mutableprotected

State of the system - pressure.

Definition at line 452 of file PDSS.h.

◆ m_p0

double m_p0 = -1.0

protected

Reference state pressure of the species.

Definition at line 455 of file PDSS.h.

◆ m_minTemp

double m_minTemp = -1.0

protected

Minimum temperature.

Definition at line 458 of file PDSS.h.

◆ m_maxTemp

double m_maxTemp = 10000.0

protected

Maximum temperature.

Definition at line 461 of file PDSS.h.

◆ m_mw

double m_mw = 0.0

protected

Molecular Weight of the species.

Definition at line 464 of file PDSS.h.

◆ m_input

AnyMap m_input

protected

Input data supplied via setParameters.

This may include parameters for different phase models, which will be used when initThermo() is called.

Definition at line 468 of file PDSS.h.

◆ m_spthermo

shared_ptr<SpeciesThermoInterpType> m_spthermo

protected

Pointer to the species thermodynamic property manager.

Not used in all PDSS models.

Definition at line 472 of file PDSS.h.

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

Detailed Description

Public Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ PDSS()

Member Function Documentation

◆ enthalpy_mole()

◆ enthalpy_RT()

◆ intEnergy_mole()

◆ entropy_mole()

◆ entropy_R()

◆ gibbs_mole()

◆ gibbs_RT()

◆ cp_mole()

◆ cp_R()

◆ cv_mole()

◆ molarVolume()

◆ density()

◆ enthalpyDelp_mole()

◆ entropyDelp_mole()

◆ gibbsDelp_mole()

◆ cpDelp_mole()

◆ refPressure()

◆ minTemp()

◆ maxTemp()

◆ gibbs_RT_ref()

◆ enthalpy_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ molarVolume_ref()

◆ pressure()

◆ setPressure()

◆ thermalExpansionCoeff()

◆ setTemperature()

◆ temperature()

◆ setState_TP()

◆ setState_TR()

◆ critTemperature()

◆ critPressure()

◆ critDensity()

◆ satPressure()

◆ molecularWeight()

◆ setMolecularWeight()

◆ setReferenceThermo()

◆ setParent()

◆ initThermo()

◆ setParameters()

◆ getParameters()

◆ reportParams()

Member Data Documentation

◆ m_temp

◆ m_pres

◆ m_p0

◆ m_minTemp

◆ m_maxTemp

◆ m_mw

◆ m_input

◆ m_spthermo