Derived class for pressure dependent standard states of an ideal gas species. More...

#include <PDSS_IonsFromNeutral.h>

Inheritance diagram for PDSS_IonsFromNeutral:

[legend]

Detailed Description

Derived class for pressure dependent standard states of an ideal gas species.

Attention: This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

This class is for a single Ideal Gas species.

Deprecated:: To be removed after Cantera 3.0

Definition at line 37 of file PDSS_IonsFromNeutral.h.

Public Member Functions
	PDSS_IonsFromNeutral ()
	Default constructor.

Molar Thermodynamic Properties of the Species Standard State
double	enthalpy_RT () const override
	Return the standard state molar enthalpy divided by RT.

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

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.

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	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	setNeutralSpeciesMultiplier (const string &species, double mult)

void	setSpecialSpecies (bool special=true)

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

void	initThermo () override
	Initialization routine.

Public Member Functions inherited from PDSS_Nondimensional
double	enthalpy_mole () const override
	Return the molar enthalpy 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	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	gibbs_RT_ref () const override
	Return the molar Gibbs free energy divided by RT 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.

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.

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

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

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 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.

	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.

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.

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.

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
shared_ptr< ThermoPhase >	neutralMoleculePhase_
	Pointer to the Neutral Molecule ThermoPhase object.

map< string, double >	neutralSpeciesMultipliers_

size_t	numMult_ = 0
	Number of neutral molecule species that make up the stoichiometric vector for this species, in terms of calculating thermodynamic functions.

vector< size_t >	idNeutralMoleculeVec
	Vector of species indices in the neutral molecule ThermoPhase.

vector< double >	factorVec
	Stoichiometric coefficient for this species using the Neutral Molecule Species in the vector idNeutralMoleculeVec.

bool	add2RTln2_ = true
	Add 2RTln2 to the entropy and Gibbs free energies for this species.

vector< double >	tmpNM
	Vector of length equal to the number of species in the neutral molecule phase.

Protected Attributes inherited from PDSS_Nondimensional
double	m_h0_RT
	Reference state enthalpy divided by RT.

double	m_cp0_R
	Reference state heat capacity divided by R.

double	m_s0_R
	Reference state entropy divided by R.

double	m_g0_RT
	Reference state Gibbs free energy divided by RT.

double	m_V0
	Reference state molar volume (m^3/kmol)

double	m_hss_RT
	Standard state enthalpy divided by RT.

double	m_cpss_R
	Standard state heat capacity divided by R.

double	m_sss_R
	Standard state entropy divided by R.

double	m_gss_RT
	Standard state Gibbs free energy divided by RT.

double	m_Vss
	Standard State molar volume (m^3/kmol)

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_IonsFromNeutral()

PDSS_IonsFromNeutral ( )

Default constructor.

Definition at line 18 of file PDSS_IonsFromNeutral.cpp.

Member Function Documentation

◆ enthalpy_RT()

double enthalpy_RT ( ) const

overridevirtual

Return the standard state molar enthalpy divided by RT.

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

Reimplemented from PDSS.

Definition at line 72 of file PDSS_IonsFromNeutral.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 83 of file PDSS_IonsFromNeutral.cpp.

◆ entropy_R()

double entropy_R ( ) const

overridevirtual

Return the standard state entropy divided by RT.

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

Reimplemented from PDSS.

Definition at line 88 of file PDSS_IonsFromNeutral.cpp.

◆ gibbs_RT()

double gibbs_RT ( ) const

overridevirtual

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.

\[ \frac{\mu^o_k}{RT} = \sum_{m}{ \alpha_{m , k} \frac{\mu^o_{m}}{RT}} + ( 1 - \delta_{k,sp}) 2.0 \ln{2.0} \]

m is the neutral molecule species index. \( \alpha_{m , k} \) is the stoichiometric coefficient for the neutral molecule, m, that creates the thermodynamics for the ionic species k. A factor \( 2.0 \ln{2.0} \) is added to all ions except for the species ionic species, which in this case is the single anion species, with species index sp.

Reimplemented from PDSS.

Definition at line 102 of file PDSS_IonsFromNeutral.cpp.

◆ cp_R()

double cp_R ( ) const

overridevirtual

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 from PDSS.

Definition at line 116 of file PDSS_IonsFromNeutral.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 127 of file PDSS_IonsFromNeutral.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 138 of file PDSS_IonsFromNeutral.cpp.

◆ 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 143 of file PDSS_IonsFromNeutral.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 157 of file PDSS_IonsFromNeutral.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 168 of file PDSS_IonsFromNeutral.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_IonsFromNeutral.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 193 of file PDSS_IonsFromNeutral.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 204 of file PDSS_IonsFromNeutral.cpp.

◆ setParent()

void setParent	(	VPStandardStateTP *	phase,
		size_t	k
	)

overridevirtual

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 23 of file PDSS_IonsFromNeutral.cpp.

◆ setNeutralSpeciesMultiplier()

void setNeutralSpeciesMultiplier	(	const string &	species,
		double	mult
	)

Definition at line 28 of file PDSS_IonsFromNeutral.cpp.

◆ setSpecialSpecies()

void setSpecialSpecies ( bool special = true )

Definition at line 34 of file PDSS_IonsFromNeutral.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 38 of file PDSS_IonsFromNeutral.cpp.

◆ 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 50 of file PDSS_IonsFromNeutral.cpp.

Member Data Documentation

◆ neutralMoleculePhase_

shared_ptr<ThermoPhase> neutralMoleculePhase_

protected

Pointer to the Neutral Molecule ThermoPhase object.

Definition at line 100 of file PDSS_IonsFromNeutral.h.

◆ neutralSpeciesMultipliers_

map<string, double> neutralSpeciesMultipliers_

protected

Definition at line 102 of file PDSS_IonsFromNeutral.h.

◆ numMult_

size_t numMult_ = 0

protected

Number of neutral molecule species that make up the stoichiometric vector for this species, in terms of calculating thermodynamic functions.

Definition at line 106 of file PDSS_IonsFromNeutral.h.

◆ idNeutralMoleculeVec

vector<size_t> idNeutralMoleculeVec

protected

Vector of species indices in the neutral molecule ThermoPhase.

Definition at line 109 of file PDSS_IonsFromNeutral.h.

◆ factorVec

vector<double> factorVec

protected

Stoichiometric coefficient for this species using the Neutral Molecule Species in the vector idNeutralMoleculeVec.

Definition at line 113 of file PDSS_IonsFromNeutral.h.

◆ add2RTln2_

bool add2RTln2_ = true

protected

Add 2RTln2 to the entropy and Gibbs free energies for this species.

This is true if this species is not the special species

Definition at line 119 of file PDSS_IonsFromNeutral.h.

◆ tmpNM

vector<double> tmpNM

mutableprotected

Vector of length equal to the number of species in the neutral molecule phase.

Definition at line 122 of file PDSS_IonsFromNeutral.h.

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

Detailed Description

Public Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ PDSS_IonsFromNeutral()

Member Function Documentation

◆ enthalpy_RT()

◆ intEnergy_mole()

◆ entropy_R()

◆ gibbs_RT()

◆ cp_R()

◆ molarVolume()

◆ density()

◆ gibbs_RT_ref()

◆ enthalpy_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ molarVolume_ref()

◆ setState_TP()

◆ setParent()

◆ setNeutralSpeciesMultiplier()

◆ setSpecialSpecies()

◆ getParameters()

◆ initThermo()

Member Data Documentation

◆ neutralMoleculePhase_

◆ neutralSpeciesMultipliers_

◆ numMult_

◆ idNeutralMoleculeVec

◆ factorVec

◆ add2RTln2_

◆ tmpNM