Class for pressure dependent standard states that uses a standard state volume model of some sort. More...

#include <PDSS_SSVol.h>

Inheritance diagram for PDSS_SSVol:

Collaboration diagram for PDSS_SSVol:

Public Member Functions
Constructors
	PDSS_SSVol (VPStandardStateTP *tp, size_t spindex)
	Constructor. More...

	PDSS_SSVol (VPStandardStateTP *tp, size_t spindex, const std::string &inputFile, const std::string &id="")
	Constructor that initializes the object by examining the input file of the ThermoPhase object. More...

	PDSS_SSVol (VPStandardStateTP *vptp_ptr, size_t spindex, const XML_Node &speciesNode, const XML_Node &phaseRef, bool spInstalled)
	Constructor that initializes the object by examining the input file of the ThermoPhase object. More...

	PDSS_SSVol (const PDSS_SSVol &b)

PDSS_SSVol &	operator= (const PDSS_SSVol &b)

virtual PDSS *	duplMyselfAsPDSS () const
	Duplication routine for objects which inherit from PDSS. 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	cv_mole () const
	Return the molar const volume 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
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...

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 ()
	Empty Constructor. More...

	PDSS (VPStandardStateTP *tp, size_t spindex)
	Constructor that initializes the object by examining the XML entries from the ThermoPhase object. More...

	PDSS (const PDSS &b)

PDSS &	operator= (const PDSS &b)

virtual	~PDSS ()

PDSS_enumType	reportPDSSType () const
	Returns the type of the standard state parameterization. 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 doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K. 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...

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...

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...

virtual void	initAllPtrs (VPStandardStateTP vptp_ptr, VPSSMgr vpssmgr_ptr, MultiSpeciesThermo *spthermo_ptr)
	Initialize or Reinitialize all shallow pointers in the object. More...

Private Types
enum	SSVolume_Model { constant = 0, tpoly, density_tpoly }
	Types of general formulations for the specification of the standard state volume. More...

Private Member Functions
void	calcMolarVolume () const
	Does the internal calculation of the volume. More...

Mechanical Equation of State Properties
virtual void	setPressure (doublereal pres)
	Sets the pressure in the object. More...

virtual void	setTemperature (doublereal temp)
	Set the internal temperature. More...

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...

Miscellaneous properties of the standard state
virtual doublereal	satPressure (doublereal t)
	saturation pressure More...

Initialization of the Object
virtual void	initThermo ()
	Initialization routine for all of the shallow pointers. More...

void	constructPDSSFile (VPStandardStateTP *vptp_ptr, size_t spindex, const std::string &inputFile, const std::string &id)
	Initialization of a PDSS object using an input XML file. More...

void	constructPDSSXML (VPStandardStateTP *vptp_ptr, size_t spindex, const XML_Node &speciesNode, const XML_Node &phaseNode, bool spInstalled)
	Initialization of a PDSS object using an XML tree. More...

virtual void	initThermoXML (const XML_Node &phaseNode, const std::string &id)
	Initialization routine for the PDSS object based on the phaseNode. More...

Private Attributes
SSVolume_Model	volumeModel_
	Enumerated data type describing the type of volume model used to calculate the standard state volume of the species. More...

doublereal	m_constMolarVolume
	Value of the constant molar volume for the species. More...

vector_fp	TCoeff_
	coefficients for the temperature representation More...

doublereal	dVdT_
	Derivative of the volume wrt temperature. More...

doublereal	d2VdT2_
	2nd derivative of the volume wrt temperature More...

Additional Inherited Members
Protected Attributes inherited from PDSS
PDSS_enumType	m_pdssType
	Enumerated type describing the type of the PDSS object. More...

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...

VPStandardStateTP *	m_tp
	ThermoPhase which this species belongs to. More...

VPSSMgr *	m_vpssmgr_ptr
	Pointer to the VPSS manager for this object. More...

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

size_t	m_spindex
	Species index in the ThermoPhase corresponding to this species. More...

MultiSpeciesThermo *	m_spthermo
	Pointer to the species thermodynamic property manager. More...

doublereal *	m_h0_RT_ptr
	Reference state enthalpy divided by RT. More...

doublereal *	m_cp0_R_ptr
	Reference state heat capacity divided by R. More...

doublereal *	m_s0_R_ptr
	Reference state entropy divided by R. More...

doublereal *	m_g0_RT_ptr
	Reference state Gibbs free energy divided by RT. More...

doublereal *	m_V0_ptr
	Reference state molar volume (m3 kg-1) More...

doublereal *	m_hss_RT_ptr
	Standard state enthalpy divided by RT. More...

doublereal *	m_cpss_R_ptr
	Standard state heat capacity divided by R. More...

doublereal *	m_sss_R_ptr
	Standard state entropy divided by R. More...

doublereal *	m_gss_RT_ptr
	Standard state Gibbs free energy divided by RT. More...

doublereal *	m_Vss_ptr
	Standard State molar volume (m3 kg-1) More...

Detailed Description

Class for pressure dependent standard states that uses a standard state volume model of some sort.

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.

Class PDSS_SSVol is an implementation class that compute the properties of a single species in a phase at its standard states, for a range of temperatures and pressures. This particular class assumes that the calculation of the thermodynamics functions can be separated into a temperature polynomial representation for thermo functions that can be handled bey a SimpleThermo object and a separate calculation for the standard state volume. The Models include a cubic polynomial in temperature for either the standard state volume or the standard state density. The manager uses a SimpleThermo object to handle the calculation of the reference state. This object then adds the pressure dependencies and the volume terms to these thermo functions to complete the representation.

The class includes the following models for the representation of the standard state volume:

Constant Volume
- This standard state model is invoked with the keyword "constant_incompressible" or "constant". The standard state volume is considered constant.
  \[ V^o_k(T,P) = a_0 \]
Temperature polynomial for the standard state volume
- This standard state model is invoked with the keyword "temperature_polynomial". The standard state volume is considered a function of temperature only.
  \[ V^o_k(T,P) = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4 \]
Temperature polynomial for the standard state density
- This standard state model is invoked with the keyword "density_temperature_polynomial". The standard state density, which is the inverse of the volume, is considered a function of temperature only.
  \[ {\rho}^o_k(T,P) = \frac{M_k}{V^o_k(T,P)} = a_0 + a_1 T + a_2 T^2 + a_3 T^3 + a_4 T^4 \]

Specification of Species Standard State Properties

The standard molar Gibbs free energy for species k is determined from the enthalpy and entropy expressions

\[ G^o_k(T,P) = H^o_k(T,P) - S^o_k(T,P) \]

The enthalpy is calculated mostly from the MultiSpeciesThermo object's enthalpy evaluator. The dependence on pressure originates from the Maxwell relation

\[ {\left(\frac{dH^o_k}{dP}\right)}_T = T {\left(\frac{dS^o_k}{dP}\right)}_T + V^o_k \]

which is equal to

\[ {\left(\frac{dH^o_k}{dP}\right)}_T = V^o_k - T {\left(\frac{dV^o_k}{dT}\right)}_P \]

The entropy is calculated mostly from the MultiSpeciesThermo objects entropy evaluator. The dependence on pressure originates from the Maxwell relation:

\[ {\left(\frac{dS^o_k}{dP}\right)}_T = - {\left(\frac{dV^o_k}{dT}\right)}_P \]

The standard state constant-pressure heat capacity expression is obtained from taking the temperature derivative of the Maxwell relation involving the enthalpy given above to yield an expression for the pressure dependence of the heat capacity.

\[ {\left(\frac{d{C}^o_{p,k}}{dP}\right)}_T = - T {\left(\frac{{d}^2{V}^o_k}{{dT}^2}\right)}_T \]

The standard molar Internal Energy for species k is determined from the following relation.

\[ U^o_k(T,P) = H^o_k(T,P) - p V^o_k \]

XML Example

An example of the specification of a standard state for the LiCl molten salt which employs a constant molar volume expression.

<speciesData id="species_MoltenSalt">
<species name="LiCl(L)">
  <atomArray> Li:1 Cl:1 </atomArray>
  <standardState  model="constant_incompressible">
     <molarVolume> 0.02048004 </molarVolume>
  </standardState>
  <thermo>
    <Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
      <floatArray size="7">
       73.18025, -9.047232, -0.316390,
       0.079587, 0.013594, -417.1314,
       157.6711
      </floatArray>
    </Shomate>
  </thermo>
</species>
</speciesData>

An example of the specification of a standard state for the LiCl molten salt which has a temperature dependent standard state volume.

<speciesData id="species_MoltenSalt">
<species name="LiCl(L)">
   <atomArray> Li:1 Cl:1 </atomArray>
   <standardState  model="density_temperature_polynomial">
      <densityTemperaturePolynomial units="gm/cm3" >
         1.98715, -5.890906E-4, 0.0, 0.0
      </densityTemperaturePolynomial>
   </standardState>
   <thermo>
     <Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
       <floatArray size="7">
         73.18025, -9.047232, -0.316390,
         0.079587, 0.013594, -417.1314,
         157.6711
       </floatArray>
     </Shomate>
   </thermo>
 </species>
 </speciesData>

Definition at line 163 of file PDSS_SSVol.h.

Member Enumeration Documentation

◆ SSVolume_Model

enum SSVolume_Model

strongprivate

Types of general formulations for the specification of the standard state volume.

Enumerator

constant

This approximation is for a constant volume.

tpoly

This approximation is for a species with a quadratic polynomial in temperature.

V^ss_i = ai + bi T + ci T2

density_tpoly

This approximation is for a species where the density is expressed as a quadratic polynomial in temperature.

V^ss_i = M_i / (ai + bi T + ci T2)

Definition at line 304 of file PDSS_SSVol.h.

Constructor & Destructor Documentation

◆ PDSS_SSVol() [1/3]

PDSS_SSVol	(	VPStandardStateTP *	tp,
		size_t	spindex
	)

Constructor.

Parameters

tp	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase

Definition at line 18 of file PDSS_SSVol.cpp.

References PDSS::m_pdssType, and PDSS_SSVol::TCoeff_.

Referenced by PDSS_SSVol::duplMyselfAsPDSS().

◆ PDSS_SSVol() [2/3]

PDSS_SSVol	(	VPStandardStateTP *	tp,
		size_t	spindex,
		const std::string &	inputFile,
		const std::string &	id = `""`
	)

Constructor that initializes the object by examining the input file of the ThermoPhase object.

This function calls the constructPDSSFile member function.

Parameters

tp	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase
inputFile	String name of the input file
id	String name of the phase in the input file. The default is the empty string, in which case the first phase in the file is used.

Deprecated:: To be removed after Cantera 2.3.

Definition at line 29 of file PDSS_SSVol.cpp.

References PDSS_SSVol::constructPDSSFile(), PDSS::m_pdssType, and Cantera::warn_deprecated().

◆ PDSS_SSVol() [3/3]

PDSS_SSVol	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseRef,
		bool	spInstalled
	)

Constructor that initializes the object by examining the input file of the ThermoPhase object.

This function calls the constructPDSSXML member function.

Parameters

vptp_ptr	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase
speciesNode	Reference to the species XML tree.
phaseRef	Reference to the XML tree containing the phase information.
spInstalled	Boolean indicating whether the species is installed yet or not.

Definition at line 41 of file PDSS_SSVol.cpp.

References PDSS_SSVol::constructPDSSXML(), and PDSS::m_pdssType.

Member Function Documentation

◆ duplMyselfAsPDSS()

PDSS * duplMyselfAsPDSS ( ) const

virtual

Duplication routine for objects which inherit from PDSS.

This function can be used to duplicate objects derived from PDSS even if the application only has a pointer to PDSS to work with.

Returns: A pointer to the base PDSS object type

Deprecated:: To be removed after Cantera 2.3 for all classes derived from PDSS.

Reimplemented from PDSS.

Definition at line 75 of file PDSS_SSVol.cpp.

References PDSS_SSVol::PDSS_SSVol().

◆ 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.

Definition at line 165 of file PDSS_SSVol.cpp.

References PDSS::m_hss_RT_ptr, and PDSS::m_spindex.

◆ 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 170 of file PDSS_SSVol.cpp.

References Cantera::GasConstant, PDSS::m_h0_RT_ptr, PDSS::m_pres, PDSS::m_spindex, PDSS::m_temp, and PDSS::m_Vss_ptr.

◆ 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.

Definition at line 176 of file PDSS_SSVol.cpp.

References PDSS::m_spindex, and PDSS::m_sss_R_ptr.

◆ 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.

Reimplemented from PDSS.

Definition at line 181 of file PDSS_SSVol.cpp.

References PDSS::m_gss_RT_ptr, and PDSS::m_spindex.

◆ 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.

Definition at line 186 of file PDSS_SSVol.cpp.

References PDSS::m_cpss_R_ptr, and PDSS::m_spindex.

◆ cv_mole()

doublereal 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 from PDSS.

Definition at line 191 of file PDSS_SSVol.cpp.

References PDSS_Nondimensional::cp_mole(), PDSS::m_spindex, and PDSS::m_V0_ptr.

◆ 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 196 of file PDSS_SSVol.cpp.

References PDSS::m_spindex, and PDSS::m_Vss_ptr.

◆ 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 201 of file PDSS_SSVol.cpp.

References PDSS::m_mw, PDSS::m_spindex, and PDSS::m_Vss_ptr.

◆ 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 206 of file PDSS_SSVol.cpp.

References PDSS::m_g0_RT_ptr, and PDSS::m_spindex.

◆ 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 211 of file PDSS_SSVol.cpp.

References PDSS::m_h0_RT_ptr, and PDSS::m_spindex.

◆ 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 216 of file PDSS_SSVol.cpp.

References PDSS::m_s0_R_ptr, and PDSS::m_spindex.

◆ 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 221 of file PDSS_SSVol.cpp.

References PDSS::m_cp0_R_ptr, and PDSS::m_spindex.

◆ 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 226 of file PDSS_SSVol.cpp.

References PDSS::m_spindex, and PDSS::m_V0_ptr.

◆ calcMolarVolume()

void calcMolarVolume ( ) const

private

Does the internal calculation of the volume.

Definition at line 231 of file PDSS_SSVol.cpp.

References PDSS_SSVol::constant, PDSS_SSVol::d2VdT2_, PDSS_SSVol::density_tpoly, PDSS_SSVol::dVdT_, PDSS_SSVol::m_constMolarVolume, PDSS::m_mw, PDSS::m_spindex, PDSS::m_temp, PDSS::m_Vss_ptr, PDSS_SSVol::TCoeff_, PDSS_SSVol::tpoly, and PDSS_SSVol::volumeModel_.

Referenced by PDSS_SSVol::setTemperature().

◆ setPressure()

void setPressure ( doublereal pres )

privatevirtual

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 and to the VPSSMgr object.

Parameters

pres	Pressure to be set (Pascal)

Reimplemented from PDSS.

Definition at line 252 of file PDSS_SSVol.cpp.

References PDSS::m_p0, and PDSS::m_pres.

◆ setTemperature()

void setTemperature ( doublereal temp )

privatevirtual

Set the internal temperature.

Parameters

temp	Temperature (Kelvin)

Reimplemented from PDSS.

Definition at line 271 of file PDSS_SSVol.cpp.

References PDSS_SSVol::calcMolarVolume(), PDSS::m_cp0_R_ptr, PDSS::m_g0_RT_ptr, PDSS::m_h0_RT_ptr, PDSS::m_p0, PDSS::m_pres, PDSS::m_s0_R_ptr, PDSS::m_spindex, PDSS::m_spthermo, PDSS::m_temp, and MultiSpeciesThermo::update_one().

Referenced by PDSS_SSVol::setState_TP().

◆ setState_TP()

void setState_TP	(	doublereal	temp,
		doublereal	pres
	)

privatevirtual

Set the internal temperature and pressure.

Parameters

temp	Temperature (Kelvin)
pres	pressure (Pascals)

Reimplemented from PDSS.

Definition at line 293 of file PDSS_SSVol.cpp.

References PDSS::m_pres, and PDSS_SSVol::setTemperature().

◆ setState_TR()

void setState_TR	(	doublereal	temp,
		doublereal	rho
	)

privatevirtual

Set the internal temperature and density.

Parameters

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

Reimplemented from PDSS.

Definition at line 299 of file PDSS_SSVol.cpp.

References PDSS_SSVol::m_constMolarVolume, and PDSS::m_mw.

◆ satPressure()

doublereal satPressure ( doublereal T )

privatevirtual

saturation pressure

Parameters

T	Temperature (Kelvin)

Reimplemented from PDSS.

Definition at line 309 of file PDSS_SSVol.cpp.

◆ initThermo()

void initThermo ( )

privatevirtual

Initialization routine for all of the shallow pointers.

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

The initThermo() routines get called before the initThermoXML() routines from the constructPDSSXML() routine.

Calls initPtrs();

Reimplemented from PDSS.

Definition at line 157 of file PDSS_SSVol.cpp.

References PDSS::initThermo(), PDSS_SSVol::m_constMolarVolume, PDSS::m_p0, PDSS::m_spindex, PDSS::m_tp, PDSS::m_V0_ptr, PDSS::m_Vss_ptr, MultiSpeciesThermo::refPressure(), and ThermoPhase::speciesThermo().

◆ constructPDSSFile()

void constructPDSSFile	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const std::string &	inputFile,
		const std::string &	id
	)

private

Initialization of a PDSS object using an input XML file.

This routine is a precursor to constructPDSSXML(XML_Node*) routine, which does most of the work.

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object
spindex	Species index within the phase
inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.

Deprecated:: To be removed after Cantera 2.3.

Definition at line 120 of file PDSS_SSVol.cpp.

References XML_Node::build(), XML_Node::child(), PDSS_SSVol::constructPDSSXML(), XML_Node::findByAttr(), Cantera::findInputFile(), Cantera::findXMLPhase(), Cantera::get_XML_NameID(), XML_Node::root(), Phase::speciesName(), and Cantera::warn_deprecated().

Referenced by PDSS_SSVol::PDSS_SSVol().

◆ constructPDSSXML()

void constructPDSSXML	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseNode,
		bool	spInstalled
	)

private

Initialization of a PDSS object using an XML tree.

This routine is a driver for the initialization of the object.

basic logic:

initThermo() (cascade)
getStuff from species Part of XML file
initThermoXML(phaseNode) (cascade)

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object
spindex	Species index within the phase
speciesNode	XML Node containing the species information
phaseNode	Reference to the phase Information for the phase that owns this species.
spInstalled	Boolean indicating whether the species is already installed.

Definition at line 80 of file PDSS_SSVol.cpp.

References XML_Node::attrib(), PDSS_SSVol::constant, PDSS_SSVol::density_tpoly, XML_Node::findByName(), Cantera::getFloat(), Cantera::getFloatArray(), PDSS::initThermo(), PDSS_SSVol::m_constMolarVolume, PDSS::m_p0, PDSS::m_spindex, PDSS::m_tp, XML_Node::name(), MultiSpeciesThermo::refPressure(), ThermoPhase::speciesThermo(), PDSS_SSVol::TCoeff_, PDSS_SSVol::tpoly, and PDSS_SSVol::volumeModel_.

Referenced by PDSS_SSVol::constructPDSSFile(), and PDSS_SSVol::PDSS_SSVol().

◆ initThermoXML()

void initThermoXML	(	const XML_Node &	phaseNode,
		const std::string &	id
	)

privatevirtual

Initialization routine for the PDSS object based on the phaseNode.

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

Parameters

phaseNode	Reference to the phase Information for the phase that owns this species.
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.

Reimplemented from PDSS.

Definition at line 148 of file PDSS_SSVol.cpp.

References PDSS::initThermoXML(), PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_mw, PDSS::m_p0, PDSS::m_spindex, PDSS::m_spthermo, PDSS::m_tp, MultiSpeciesThermo::maxTemp(), MultiSpeciesThermo::minTemp(), Phase::molecularWeight(), and MultiSpeciesThermo::refPressure().

Member Data Documentation

◆ volumeModel_

SSVolume_Model volumeModel_

private

Enumerated data type describing the type of volume model used to calculate the standard state volume of the species.

Definition at line 323 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume(), and PDSS_SSVol::constructPDSSXML().

◆ m_constMolarVolume

doublereal m_constMolarVolume

private

Value of the constant molar volume for the species.

m3 / kmol

Definition at line 329 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::constructPDSSXML(), PDSS_SSVol::initThermo(), and PDSS_SSVol::setState_TR().

◆ TCoeff_

vector_fp TCoeff_

private

coefficients for the temperature representation

Definition at line 332 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::constructPDSSXML(), and PDSS_SSVol::PDSS_SSVol().

◆ dVdT_

doublereal dVdT_

mutableprivate

Derivative of the volume wrt temperature.

Definition at line 335 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume().

◆ d2VdT2_

doublereal d2VdT2_

mutableprivate

2nd derivative of the volume wrt temperature

Definition at line 338 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume().

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

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Specification of Species Standard State Properties

XML Example

Member Enumeration Documentation

◆ SSVolume_Model

Constructor & Destructor Documentation

◆ PDSS_SSVol() [1/3]

◆ PDSS_SSVol() [2/3]

◆ PDSS_SSVol() [3/3]

Member Function Documentation

◆ duplMyselfAsPDSS()

◆ enthalpy_RT()

◆ intEnergy_mole()

◆ entropy_R()

◆ gibbs_RT()

◆ cp_R()

◆ cv_mole()

◆ molarVolume()

◆ density()

◆ gibbs_RT_ref()

◆ enthalpy_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ molarVolume_ref()

◆ calcMolarVolume()

◆ setPressure()

◆ setTemperature()

◆ setState_TP()

◆ setState_TR()

◆ satPressure()

◆ initThermo()

◆ constructPDSSFile()

◆ constructPDSSXML()

◆ initThermoXML()

Member Data Documentation

◆ volumeModel_

◆ m_constMolarVolume

◆ TCoeff_

◆ dVdT_

◆ d2VdT2_