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

#include <PDSS_IonsFromNeutral.h>

Inheritance diagram for PDSS_IonsFromNeutral:

Collaboration diagram for PDSS_IonsFromNeutral:

Public Member Functions
	PDSS_IonsFromNeutral ()
	Default constructor. More...

Molar Thermodynamic Properties of the Species Standard State in the Solution
virtual doublereal	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT. More...

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

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
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...

virtual void	setState_TR (doublereal temp, doublereal rho)
	Set the internal temperature and density. More...

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

virtual bool	useSTITbyPDSS () const
	Returns 'true' if this object should be used in an STITbyPDSS object in the phase's reference thermo manager, or 'false' if a separate SpeciesThermoInterpType should be constructed. More...

void	setNeutralSpeciesMultiplier (const std::string &species, double mult)

void	setSpecialSpecies (bool special=true)

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

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

Public Member Functions inherited from PDSS_Nondimensional
virtual doublereal	enthalpy_mole () const
	Return the molar enthalpy 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...

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 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...

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...

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

std::map< std::string, double >	neutralSpeciesMultipliers_

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

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

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

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

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

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

double	m_cp0_R
	Reference state heat capacity divided by R. More...

double	m_s0_R
	Reference state entropy divided by R. More...

double	m_g0_RT
	Reference state Gibbs free energy divided by RT. More...

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

double	m_hss_RT
	Standard state enthalpy divided by RT. More...

double	m_cpss_R
	Standard state heat capacity divided by R. More...

double	m_sss_R
	Standard state entropy divided by R. More...

double	m_gss_RT
	Standard state Gibbs free energy divided by RT. More...

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

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...

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

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.

Definition at line 35 of file PDSS_IonsFromNeutral.h.

Constructor & Destructor Documentation

◆ PDSS_IonsFromNeutral()

PDSS_IonsFromNeutral ( )

Default constructor.

Definition at line 20 of file PDSS_IonsFromNeutral.cpp.

Member Function Documentation

◆ enthalpy_RT()

doublereal 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 from PDSS_Nondimensional.

Definition at line 83 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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 94 of file PDSS_IonsFromNeutral.cpp.

References Cantera::GasConstant, PDSS_Nondimensional::m_h0_RT, and PDSS::m_temp.

◆ entropy_R()

doublereal 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 from PDSS_Nondimensional.

Definition at line 99 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ gibbs_RT()

doublereal 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.

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

m is the neutral molecule species index. \( \alpha_{m , k} \) is the stoiciometric 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_Nondimensional.

Definition at line 113 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ cp_R()

doublereal 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 from PDSS_Nondimensional.

Definition at line 127 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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_Nondimensional.

Definition at line 138 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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_Nondimensional.

Definition at line 149 of file PDSS_IonsFromNeutral.cpp.

References Cantera::GasConstant, PDSS::m_mw, PDSS::m_pres, and PDSS::m_temp.

◆ 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_Nondimensional.

Definition at line 154 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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_Nondimensional.

Definition at line 168 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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_Nondimensional.

Definition at line 179 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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_Nondimensional.

Definition at line 193 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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_Nondimensional.

Definition at line 204 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ 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 215 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_pres, and PDSS::m_temp.

◆ setState_TR()

void setState_TR	(	doublereal	temp,
		doublereal	rho
	)

virtual

Set the internal temperature and density.

Parameters

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

Reimplemented from PDSS.

Definition at line 221 of file PDSS_IonsFromNeutral.cpp.

◆ setParent()

void setParent	(	VPStandardStateTP *	phase,
		size_t	k
	)

virtual

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 27 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::neutralMoleculePhase_.

◆ useSTITbyPDSS()

virtual bool useSTITbyPDSS ( ) const

inlinevirtual

Returns 'true' if this object should be used in an STITbyPDSS object in the phase's reference thermo manager, or 'false' if a separate SpeciesThermoInterpType should be constructed.

Reimplemented from PDSS.

Definition at line 91 of file PDSS_IonsFromNeutral.h.

◆ 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()

Reimplemented from PDSS.

Definition at line 42 of file PDSS_IonsFromNeutral.cpp.

References XML_Node::attrib(), Cantera::caseInsensitiveEquals(), XML_Node::findByName(), XML_Node::name(), Cantera::parseCompString(), PDSS::setParametersFromXML(), and XML_Node::value().

◆ 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 70 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS::initThermo(), PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_p0, PDSS_IonsFromNeutral::neutralMoleculePhase_, and PDSS_IonsFromNeutral::tmpNM.

Member Data Documentation

◆ neutralMoleculePhase_

shared_ptr<ThermoPhase> neutralMoleculePhase_

protected

Pointer to the Neutral Molecule ThermoPhase object.

Definition at line 101 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::initThermo(), PDSS_IonsFromNeutral::molarVolume(), PDSS_IonsFromNeutral::molarVolume_ref(), and PDSS_IonsFromNeutral::setParent().

◆ numMult_

size_t numMult_

protected

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

Definition at line 107 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ idNeutralMoleculeVec

std::vector<size_t> idNeutralMoleculeVec

protected

Vector of species indices in the neutral molecule ThermoPhase.

Definition at line 110 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::initThermo(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ factorVec

vector_fp factorVec

protected

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

Definition at line 114 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::initThermo(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ add2RTln2_

bool add2RTln2_

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 120 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), and PDSS_IonsFromNeutral::gibbs_RT_ref().

◆ tmpNM

vector_fp tmpNM

mutableprotected

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

Definition at line 123 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::initThermo(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

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

Public Member Functions

Protected Attributes

Detailed Description

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()

◆ setState_TR()

◆ setParent()

◆ useSTITbyPDSS()

◆ setParametersFromXML()

◆ initThermo()

Member Data Documentation

◆ neutralMoleculePhase_

◆ numMult_

◆ idNeutralMoleculeVec

◆ factorVec

◆ add2RTln2_

◆ tmpNM