PDSS_SSVol Class Reference
[Species Standard-State Thermodynamic Properties]

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:

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Collaboration diagram for PDSS_SSVol:

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List of all members.

Public Member Functions
Constructors

	PDSS_SSVol (VPStandardStateTP *tp, int spindex)
	Constructor.
	PDSS_SSVol (VPStandardStateTP *tp, int spindex, std::string inputFile, std::string id="")
	Constructor that initializes the object by examining the input file of the ThermoPhase object.
	PDSS_SSVol (VPStandardStateTP *vptp_ptr, int 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.
	PDSS_SSVol (const PDSS_SSVol &b)
	Copy Constructur.
PDSS_SSVol &	operator= (const PDSS_SSVol &b)
	Assignment operator.
virtual	~PDSS_SSVol ()
	Destructor.
virtual PDSS *	duplMyselfAsPDSS () const
	Duplicator.
Molar Thermodynamic Properties of the Species Standard State
in the Solution
virtual doublereal	enthalpy_mole () const
	Return the molar enthalpy in units of J kmol-1.
virtual doublereal	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT.
virtual doublereal	intEnergy_mole () const
	Return the molar internal Energy in units of J kmol-1.
virtual doublereal	entropy_mole () const
	Return the molar entropy in units of J kmol-1 K-1.
virtual doublereal	entropy_R () const
	Return the standard state entropy divided by RT.
virtual doublereal	gibbs_mole () const
	Return the molar gibbs free energy in units of J kmol-1.
virtual doublereal	gibbs_RT () const
	Return the molar gibbs free energy divided by RT.
virtual doublereal	cp_mole () const
	Return the molar const pressure heat capacity in units of J kmol-1 K-1.
virtual doublereal	cp_R () const
	Return the molar const pressure heat capacity divided by RT.
virtual doublereal	cv_mole () const
	Return the molar const volume heat capacity in units of J kmol-1 K-1.
virtual doublereal	molarVolume () const
	Return the molar volume at standard state.
virtual doublereal	density () const
	Return the standard state density at standard state.
Utilities

PDSS_enumType	reportPDSSType () const
	Returns the type of the standard state parameterization.
Molar Thermodynamic Properties of the Species Standard State
in the Solution
virtual doublereal	enthalpyDelp_mole () const
	Get the difference in the standard state enthalpy between the current pressure and the reference pressure, p0.
virtual doublereal	entropyDelp_mole () const
	Get the difference in the standard state entropy between the current pressure and the reference pressure, p0.
virtual doublereal	gibbsDelp_mole () const
	Get the difference in the standard state gibbs free energy between the current pressure and the reference pressure, p0.
virtual doublereal	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
doublereal	refPressure () const
	Return the reference pressure for this phase.
doublereal	minTemp () const
	return the minimum temperature
doublereal	maxTemp () const
	return the minimum temperature
Mechanical Equation of State Properties

virtual doublereal	pressure () const
	Returns the pressure (Pa).
virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K.
Partial Molar Properties of the Solution -----------------

doublereal	temperature () const
	Return the current storred temperature.
Miscellaneous properties of the standard state

doublereal	molecularWeight () const
	Return the molecular weight of the species in units of kg kmol-1.
void	setMolecularWeight (doublereal mw)
	Set the molecular weight of the species.
Initialization of the Object

virtual void	reportParams (int &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.
virtual void	initAllPtrs (VPStandardStateTP vptp_ptr, VPSSMgr vpssmgr_ptr, SpeciesThermo *spthermo_ptr)
	Initialize or Reinitialize all shallow pointers in the object.
Protected Attributes
PDSS_enumType	m_pdssType
	Enumerated type describing the type of the PDSS object.
doublereal	m_temp
	Current temperature used by the PDSS object.
doublereal	m_pres
	State of the system - pressure.
doublereal	m_p0
	Reference state pressure of the species.
doublereal	m_minTemp
	Minimum temperature.
doublereal	m_maxTemp
	Maximum temperature.
VPStandardStateTP *	m_tp
	Thermophase which this species belongs to.
VPSSMgr *	m_vpssmgr_ptr
	Pointer to the VPSS manager for this object.
doublereal	m_mw
	Molecular Weight of the species.
int	m_spindex
	Species index in the thermophase corresponding to this species.
SpeciesThermo *	m_spthermo
	Pointer to the species thermodynamic property manager.
doublereal *	m_h0_RT_ptr
	Reference state enthalpy divided by RT.
doublereal *	m_cp0_R_ptr
	Reference state heat capacity divided by R.
doublereal *	m_s0_R_ptr
	Reference state entropy divided by R.
doublereal *	m_g0_RT_ptr
	Reference state gibbs free energy divided by RT.
doublereal *	m_V0_ptr
	Reference state molar volume (m3 kg-1).
doublereal *	m_hss_RT_ptr
	Standard state enthalpy divided by RT.
doublereal *	m_cpss_R_ptr
	Standard state heat capacity divided by R.
doublereal *	m_sss_R_ptr
	Standard state entropy divided by R.
doublereal *	m_gss_RT_ptr
	Standard state gibbs free energy divided by RT.
doublereal *	m_Vss_ptr
	Standard State molar volume (m3 kg-1).
Private Member Functions
Mechanical Equation of State Properties

virtual void	setPressure (doublereal pres)
	Sets the pressure in the object.
virtual void	setTemperature (doublereal temp)
	Set the internal temperature.
virtual void	setState_TP (doublereal temp, doublereal pres)
	Set the internal temperature and pressure.
virtual void	setState_TR (doublereal temp, doublereal rho)
	Set the internal temperature and density.
Miscellaneous properties of the standard state

virtual doublereal	critTemperature () const
	critical temperature
virtual doublereal	critPressure () const
	critical pressure
virtual doublereal	critDensity () const
	critical density
virtual doublereal	satPressure (doublereal t)
	saturation pressure
Initialization of the Object

virtual void	initThermo ()
	Initialization routine for all of the shallow pointers.
void	constructPDSSFile (VPStandardStateTP *vptp_ptr, int spindex, std::string inputFile, std::string id)
	Initialization of a PDSS object using an input XML file.
void	constructPDSSXML (VPStandardStateTP *vptp_ptr, int spindex, const XML_Node &speciesNode, const XML_Node &phaseNode, bool spInstalled)
	Initialization of a PDSS object using an xml tree.
virtual void	initThermoXML (const XML_Node &phaseNode, std::string &id)
	Initialization routine for the PDSS object based on the phaseNode.
Private Attributes
SSVolume_Model_enumType	volumeModel_
	Enumerated data type describing the type of volume model used to calculate the standard state volume of the species.
doublereal	m_constMolarVolume
	Value of the constant molar volume for the species.
vector_fp	TCoeff_
	coefficients for the temperature representation
doublereal	dVdT_
	Derivative of the volume wrt temperature.
doublereal	d2VdT2_
	2nd derivative of the volume wrt temperature
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.
virtual doublereal	enthalpy_RT_ref () const
	Return the molar enthalpy divided by RT at reference pressure.
virtual doublereal	entropy_R_ref () const
	Return the molar entropy divided by R at reference pressure.
virtual doublereal	cp_R_ref () const
	Return the molar heat capacity divided by R at reference pressure.
virtual doublereal	molarVolume_ref () const
	Return the molar volume at reference pressure.
void	calcMolarVolume () const
	Does the internal calculation of the volume.

Detailed Description

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

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 SpeciesThermo object's enthalpy evalulator. 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 SpeciesThermo objects entropy evalulator. 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 167 of file PDSS_SSVol.h.

Constructor & Destructor Documentation

PDSS_SSVol	(	VPStandardStateTP *	tp,
		int	spindex
	)

Constructor.

Basic list of constructors and duplicators.

Parameters:

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

Definition at line 30 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::duplMyselfAsPDSS().

PDSS_SSVol	(	VPStandardStateTP *	tp,
		int	spindex,
		std::string	inputFile,
		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.

Definition at line 42 of file PDSS_SSVol.cpp.

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

PDSS_SSVol	(	VPStandardStateTP *	vptp_ptr,
		int	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 53 of file PDSS_SSVol.cpp.

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

PDSS_SSVol ( const PDSS_SSVol & b )

Copy Constructur.

Parameters:

b

Object to be copied

Definition at line 66 of file PDSS_SSVol.cpp.

~PDSS_SSVol ( ) [virtual]

Destructor.

Definition at line 90 of file PDSS_SSVol.cpp.

Member Function Documentation

void calcMolarVolume ( ) const [private]

Does the internal calculation of the volume.

Definition at line 334 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::setTemperature().

void constructPDSSFile	(	VPStandardStateTP *	vptp_ptr,
		int	spindex,
		std::string	inputFile,
		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 This object must have already been malloced.
	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.

Definition at line 174 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(), and Constituents::speciesNames().

Referenced by PDSS_SSVol::PDSS_SSVol().

void constructPDSSXML	(	VPStandardStateTP *	vptp_ptr,
		int	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 This object must have already been malloced.
	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 115 of file PDSS_SSVol.cpp.

References XML_Node::findByName(), ctml::getFloat(), ctml::getFloatArray(), PDSS_SSVol::initThermo(), PDSS_SSVol::m_constMolarVolume, PDSS::m_p0, PDSS::m_spindex, PDSS::m_tp, XML_Node::name(), SpeciesThermo::refPressure(), ThermoPhase::speciesThermo(), PDSS_SSVol::TCoeff_, and PDSS_SSVol::volumeModel_.

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

doublereal 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.

Returns:: returns the species standard state Cp in J kmol-1 K-1

Reimplemented from PDSS.

Definition at line 279 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::cv_mole().

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.

Returns:: returns the species standard state Cp divided by RT

Reimplemented from PDSS.

Definition at line 285 of file PDSS_SSVol.cpp.

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

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.

Returns:: returns the reference state heat capacity divided by R

Reimplemented from PDSS.

Definition at line 324 of file PDSS_SSVol.cpp.

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

doublereal cpDelp_mole ( ) const [virtual, inherited]

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

Definition at line 400 of file PDSS.cpp.

References PDSS::cp_mole(), PDSS::cp_R_ref(), and Cantera::GasConstant.

doublereal critDensity ( ) const [private, virtual]

critical density

Reimplemented from PDSS.

Definition at line 368 of file PDSS_SSVol.cpp.

doublereal critPressure ( ) const [private, virtual]

critical pressure

Reimplemented from PDSS.

Definition at line 362 of file PDSS_SSVol.cpp.

doublereal critTemperature ( ) const [private, virtual]

critical temperature

Reimplemented from PDSS.

Definition at line 356 of file PDSS_SSVol.cpp.

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.

Returns:: returns the species standard state Cv in J kmol-1 K-1

Reimplemented from PDSS.

Definition at line 291 of file PDSS_SSVol.cpp.

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

doublereal density ( ) const [virtual]

Return the standard state density at standard state.

Returns the species standard state density at the current temperature and pressure

Returns:: returns the standard state density units are kg m-3

Reimplemented from PDSS.

Definition at line 303 of file PDSS_SSVol.cpp.

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

PDSS * duplMyselfAsPDSS ( ) const [virtual]

Duplicator.

Reimplemented from PDSS.

Definition at line 94 of file PDSS_SSVol.cpp.

References PDSS_SSVol::PDSS_SSVol().

doublereal 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.

Returns:: returns the species standard state enthalpy in J kmol-1

Reimplemented from PDSS.

Definition at line 228 of file PDSS_SSVol.cpp.

References PDSS_SSVol::enthalpy_RT(), Cantera::GasConstant, and PDSS::m_temp.

doublereal enthalpy_RT ( ) const [virtual]

Return the standard state molar enthalpy divided by RT.

Returns the species standard state enthalpy divided by RT at the current temperature and pressure.

Returns:: returns the species standard state enthalpy in unitless form

Reimplemented from PDSS.

Definition at line 235 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::enthalpy_mole().

doublereal enthalpy_RT_ref ( ) const [virtual]

Return the molar enthalpy divided by RT at reference pressure.

Returns the species reference state enthalpy divided by RT at the current temperature.

Returns:: returns the reference state enthalpy divided by RT

Reimplemented from PDSS.

Definition at line 314 of file PDSS_SSVol.cpp.

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

doublereal enthalpyDelp_mole ( ) const [virtual, inherited]

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

Return the difference in enthalpy between current p and ref p0, in mks units of in units of J kmol-1.

Definition at line 364 of file PDSS.cpp.

References PDSS::enthalpy_mole(), PDSS::enthalpy_RT_ref(), Cantera::GasConstant, and PDSS::m_temp.

doublereal 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.

Returns:: returns the species standard state entropy in J kmol-1 K-1

Reimplemented from PDSS.

Definition at line 250 of file PDSS_SSVol.cpp.

References PDSS_SSVol::entropy_R(), and Cantera::GasConstant.

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.

Returns:: returns the species standard state entropy divided by RT

Reimplemented from PDSS.

Definition at line 256 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::entropy_mole().

doublereal entropy_R_ref ( ) const [virtual]

Return the molar entropy divided by R at reference pressure.

Returns the species reference state entropy divided by R at the current temperature.

Returns:: returns the reference state entropy divided by R

Reimplemented from PDSS.

Definition at line 319 of file PDSS_SSVol.cpp.

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

doublereal entropyDelp_mole ( ) const [virtual, inherited]

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

Return the difference in entropy between current p and ref p0, in mks units of J kmol-1 K-1.

Definition at line 376 of file PDSS.cpp.

References PDSS::entropy_mole(), PDSS::entropy_R_ref(), and Cantera::GasConstant.

doublereal gibbs_mole ( ) const [virtual]

Return the molar gibbs free energy in units of J kmol-1.

Calculate the Gibbs free energy in mks units of J kmol-1 K-1.

Returns the species standard state gibbs free energy in J kmol-1 at the current temperature and pressure.

Returns:: returns the species standard state gibbs free energy in J kmol-1

Reimplemented from PDSS.

Definition at line 266 of file PDSS_SSVol.cpp.

References Cantera::GasConstant, PDSS_SSVol::gibbs_RT(), and PDSS::m_temp.

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.

Returns:: returns the species standard state gibbs free energy divided by RT

Reimplemented from PDSS.

Definition at line 273 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::gibbs_mole().

doublereal gibbs_RT_ref ( ) const [virtual]

Return the molar gibbs free energy divided by RT at reference pressure.

Returns the species reference state gibbs free energy divided by RT at the current temperature.

Returns:: returns the reference state gibbs free energy divided by RT

Reimplemented from PDSS.

Definition at line 309 of file PDSS_SSVol.cpp.

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

doublereal gibbsDelp_mole ( ) const [virtual, inherited]

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

Calculate the difference in Gibbs free energy between current p and the ref p0, in mks units of J kmol-1 K-1.

Definition at line 387 of file PDSS.cpp.

References Cantera::GasConstant, PDSS::gibbs_mole(), PDSS::gibbs_RT_ref(), and PDSS::m_temp.

void initAllPtrs	(	VPStandardStateTP *	vptp_ptr,
		VPSSMgr *	vpssmgr_ptr,
		SpeciesThermo *	spthermo_ptr
	)			`[virtual, inherited]`

Initialize or Reinitialize all shallow pointers in the object.

This command is called to reinitialize all shallow pointers in the object. It's needed for the duplicator capability

Parameters:

	vptp_ptr	Pointer to the Variable pressure ThermoPhase object This object must have already been malloced.
	vpssmgr_ptr	Pointer to the variable pressure standard state calculator for this phase
	spthermo_ptr	Pointer to the optional SpeciesThermo object that will handle the calculation of the reference state thermodynamic coefficients.

Reimplemented in PDSS_HKFT.

Definition at line 210 of file PDSS.cpp.

References PDSS::initPtrs(), PDSS::m_spthermo, PDSS::m_tp, and PDSS::m_vpssmgr_ptr.

Referenced by VPStandardStateTP::operator=().

void initThermo ( ) [private, virtual]

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 219 of file PDSS_SSVol.cpp.

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

Referenced by PDSS_SSVol::constructPDSSXML().

void initThermoXML	(	const XML_Node &	phaseNode,
		std::string &	id
	)			`[private, virtual]`

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 211 of file PDSS_SSVol.cpp.

References PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_mw, PDSS::m_p0, PDSS::m_spindex, PDSS::m_spthermo, PDSS::m_tp, SpeciesThermo::maxTemp(), SpeciesThermo::minTemp(), Constituents::molecularWeight(), and SpeciesThermo::refPressure().

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.

Returns:: returns the species standard state internal Energy in J kmol-1

Reimplemented from PDSS.

Definition at line 241 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.

doublereal maxTemp ( ) const [inline, inherited]

return the minimum temperature

Definition at line 442 of file PDSS.h.

References PDSS::m_maxTemp.

Referenced by VPSSMgr_General::createInstallPDSS(), VPSSMgr::initThermoXML(), and VPSSMgr::maxTemp().

doublereal minTemp ( ) const [inline, inherited]

return the minimum temperature

Definition at line 436 of file PDSS.h.

References PDSS::m_minTemp.

Referenced by VPSSMgr_General::createInstallPDSS(), VPSSMgr::initThermoXML(), and VPSSMgr::minTemp().

doublereal molarVolume ( ) const [virtual]

Return the molar volume at standard state.

Returns the species standard state molar volume at the current temperature and pressure

Returns:: returns the standard state molar volume divided by R units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 297 of file PDSS_SSVol.cpp.

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

doublereal molarVolume_ref ( ) const [virtual]

Return the molar volume at reference pressure.

Returns the species reference state molar volume at the current temperature.

Returns:: returns the reference state molar volume divided by R units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 329 of file PDSS_SSVol.cpp.

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

doublereal molecularWeight ( ) const [inherited]

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

Definition at line 463 of file PDSS.cpp.

References PDSS::m_mw.

Referenced by HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().

PDSS_SSVol & operator= ( const PDSS_SSVol & b )

Assignment operator.

Parameters:

b

Object to be copeid

Definition at line 81 of file PDSS_SSVol.cpp.

References PDSS_SSVol::m_constMolarVolume, PDSS_SSVol::TCoeff_, and PDSS_SSVol::volumeModel_.

doublereal pressure ( ) const [virtual, inherited]

Returns the pressure (Pa).

Calculate the pressure (Pascals), given the temperature and density Temperature: kelvin rho: density in kg m-3.

Reimplemented in PDSS_HKFT, PDSS_IdealGas, and PDSS_Water.

Definition at line 410 of file PDSS.cpp.

References PDSS::m_pres.

doublereal refPressure ( ) const [inline, inherited]

Return the reference pressure for this phase.

Reimplemented in PDSS_HKFT.

Definition at line 431 of file PDSS.h.

References PDSS::m_p0.

Referenced by VPSSMgr_General::createInstallPDSS(), VPSSMgr::initThermoXML(), and VPSSMgr::refPressure().

void reportParams	(	int &	kindex,
		int &	type,
		doublereal *const	c,
		doublereal &	minTemp,
		doublereal &	maxTemp,
		doublereal &	refPressure
	)			const `[virtual, inherited]`

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

Parameters:

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

Reimplemented in PDSS_HKFT.

Definition at line 490 of file PDSS.cpp.

References PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_p0, PDSS::m_pdssType, and PDSS::m_spindex.

PDSS_enumType reportPDSSType ( ) const [inherited]

Returns the type of the standard state parameterization.

Returns:: Returns the integer # of the parameterization

Definition at line 192 of file PDSS.cpp.

References PDSS::m_pdssType.

Referenced by VPSSMgr_General::reportPDSSType().

doublereal satPressure ( doublereal t ) [private, virtual]

saturation pressure

Parameters:

t

Temperature (kelvin)

Reimplemented from PDSS.

Definition at line 431 of file PDSS_SSVol.cpp.

void setMolecularWeight ( doublereal mw ) [inherited]

Set the molecular weight of the species.

Parameters:

mw

Molecular Weight in kg kmol-1

Definition at line 466 of file PDSS.cpp.

References PDSS::m_mw.

void setPressure ( doublereal pres ) [private, 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 and to the VPSSMgr object.

Parameters:

pres

Pressure to be set (Pascal)

Reimplemented from PDSS.

Definition at line 375 of file PDSS_SSVol.cpp.

References PDSS_SSVol::d2VdT2_, PDSS_SSVol::dVdT_, Cantera::GasConstant, PDSS::m_cp0_R_ptr, PDSS::m_cpss_R_ptr, PDSS::m_gss_RT_ptr, PDSS::m_h0_RT_ptr, PDSS::m_hss_RT_ptr, PDSS::m_p0, PDSS::m_pres, PDSS::m_s0_R_ptr, PDSS::m_spindex, PDSS::m_sss_R_ptr, PDSS::m_temp, and PDSS::m_Vss_ptr.

void setState_TP	(	doublereal	temp,
		doublereal	pres
	)			`[private, virtual]`

Set the internal temperature and pressure.

Parameters:

	temp	Temperature (Kelvin)
	pres	pressure (Pascals)

Reimplemented from PDSS.

Definition at line 415 of file PDSS_SSVol.cpp.

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

void setState_TR	(	doublereal	temp,
		doublereal	rho
	)			`[private, virtual]`

Set the internal temperature and density.

Parameters:

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

Reimplemented from PDSS.

Definition at line 421 of file PDSS_SSVol.cpp.

References PDSS_SSVol::m_constMolarVolume, PDSS::m_mw, and PDSS_SSVol::setTemperature().

void setTemperature ( doublereal temp ) [private, virtual]

Set the internal temperature.

Parameters:

temp

Temperature (Kelvin)

Reimplemented from PDSS.

Definition at line 393 of file PDSS_SSVol.cpp.

References PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::d2VdT2_, PDSS_SSVol::dVdT_, Cantera::GasConstant, PDSS::m_cp0_R_ptr, PDSS::m_cpss_R_ptr, PDSS::m_g0_RT_ptr, PDSS::m_gss_RT_ptr, PDSS::m_h0_RT_ptr, PDSS::m_hss_RT_ptr, PDSS::m_p0, PDSS::m_pres, PDSS::m_s0_R_ptr, PDSS::m_spindex, PDSS::m_spthermo, PDSS::m_sss_R_ptr, PDSS::m_temp, PDSS::m_Vss_ptr, and SpeciesThermo::update_one().

Referenced by PDSS_SSVol::setState_TP(), and PDSS_SSVol::setState_TR().

doublereal temperature ( ) const [inherited]

Return the current storred temperature.

Return the temperature.

Obtain the temperature from the owning ThermoPhase object if you can.

Reimplemented in PDSS_HKFT, and PDSS_IdealGas.

Definition at line 455 of file PDSS.cpp.

References PDSS::m_temp.

doublereal thermalExpansionCoeff ( ) const [virtual, inherited]

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 421 of file PDSS.cpp.

Member Data Documentation

doublereal d2VdT2_ [mutable, private]

2nd derivative of the volume wrt temperature

Definition at line 577 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::setPressure(), and PDSS_SSVol::setTemperature().

doublereal dVdT_ [mutable, private]

Derivative of the volume wrt temperature.

Definition at line 574 of file PDSS_SSVol.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::setPressure(), and PDSS_SSVol::setTemperature().

doublereal m_constMolarVolume [private]

Value of the constant molar volume for the species.

m3 / kmol

Definition at line 568 of file PDSS_SSVol.h.

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

doublereal* m_cp0_R_ptr [protected, inherited]

Reference state heat capacity divided by R.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and m_p0

Definition at line 725 of file PDSS.h.

Referenced by PDSS_IdealGas::cp_R(), PDSS_SSVol::cp_R_ref(), PDSS_ConstVol::cp_R_ref(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_cpss_R_ptr [protected, inherited]

Standard state heat capacity divided by R.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and P

Definition at line 763 of file PDSS.h.

Referenced by PDSS_SSVol::cp_mole(), PDSS_ConstVol::cp_mole(), PDSS_SSVol::cp_R(), PDSS_ConstVol::cp_R(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_g0_RT_ptr [protected, inherited]

Reference state gibbs free energy divided by RT.

Calculated at the current value of T and m_p0

Definition at line 739 of file PDSS.h.

Referenced by PDSS_IdealGas::gibbs_RT(), PDSS_SSVol::gibbs_RT_ref(), PDSS_IdealGas::gibbs_RT_ref(), PDSS_ConstVol::gibbs_RT_ref(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_gss_RT_ptr [protected, inherited]

Standard state gibbs free energy divided by RT.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and P

Definition at line 779 of file PDSS.h.

Referenced by PDSS_SSVol::gibbs_RT(), PDSS_ConstVol::gibbs_RT(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_h0_RT_ptr [protected, inherited]

Reference state enthalpy divided by RT.

Storage for the thermo properties is provided by VPSSMgr. This object owns a shallow pointer. Calculated at the current value of T and m_p0

Definition at line 717 of file PDSS.h.

Referenced by PDSS_IdealGas::enthalpy_RT(), PDSS_SSVol::enthalpy_RT_ref(), PDSS_IdealGas::enthalpy_RT_ref(), PDSS_ConstVol::enthalpy_RT_ref(), PDSS::initPtrs(), PDSS_SSVol::intEnergy_mole(), PDSS_IdealGas::intEnergy_mole(), PDSS_ConstVol::intEnergy_mole(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_hss_RT_ptr [protected, inherited]

Standard state enthalpy divided by RT.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and P

Definition at line 755 of file PDSS.h.

Referenced by PDSS_SSVol::enthalpy_RT(), PDSS_ConstVol::enthalpy_RT(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal m_maxTemp [protected, inherited]

Maximum temperature.

Definition at line 678 of file PDSS.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_IdealGas::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::initThermoXML(), PDSS::maxTemp(), PDSS::operator=(), and PDSS::reportParams().

doublereal m_minTemp [protected, inherited]

Minimum temperature.

Definition at line 675 of file PDSS.h.

Referenced by PDSS_HKFT::constructPDSSXML(), PDSS_IdealGas::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::initThermoXML(), PDSS::minTemp(), PDSS::operator=(), and PDSS::reportParams().

doublereal m_mw [protected, inherited]

Molecular Weight of the species.

Definition at line 694 of file PDSS.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::density(), PDSS_IdealGas::density(), PDSS_HKFT::density(), PDSS_ConstVol::density(), PDSS::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::molecularWeight(), PDSS::operator=(), PDSS::setMolecularWeight(), PDSS_SSVol::setState_TR(), PDSS_IdealGas::setState_TR(), and PDSS_ConstVol::setState_TR().

doublereal m_p0 [protected, inherited]

PDSS_enumType m_pdssType [protected, inherited]

Enumerated type describing the type of the PDSS object.

Definition at line 663 of file PDSS.h.

Referenced by PDSS::operator=(), PDSS_ConstVol::PDSS_ConstVol(), PDSS_HKFT::PDSS_HKFT(), PDSS_IdealGas::PDSS_IdealGas(), PDSS_SSVol::PDSS_SSVol(), PDSS::reportParams(), and PDSS::reportPDSSType().

doublereal m_pres [mutable, protected, inherited]

State of the system - pressure.

Definition at line 669 of file PDSS.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::cp_R_ref(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaS(), PDSS_IdealGas::density(), PDSS_HKFT::enthalpy_mole(), PDSS_HKFT::enthalpy_RT_ref(), PDSS_IdealGas::entropy_R(), PDSS_HKFT::entropy_R_ref(), PDSS_IdealGas::gibbs_RT(), PDSS_HKFT::gibbs_RT_ref(), PDSS_HKFT::initThermo(), PDSS_SSVol::intEnergy_mole(), PDSS_HKFT::intEnergy_mole(), PDSS_ConstVol::intEnergy_mole(), PDSS_IdealGas::molarVolume(), PDSS_HKFT::molarVolume(), PDSS_HKFT::molarVolume_ref(), PDSS::operator=(), PDSS_HKFT::PDSS_HKFT(), PDSS_Water::pressure(), PDSS_HKFT::pressure(), PDSS::pressure(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_HKFT::setPressure(), PDSS_ConstVol::setPressure(), PDSS::setPressure(), PDSS_SSVol::setState_TP(), PDSS_IdealGas::setState_TP(), PDSS_IdealGas::setState_TR(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

doublereal* m_s0_R_ptr [protected, inherited]

Reference state entropy divided by R.

Storage for the thermo properties is provided by VPSSMgr. Calculated at the current value of T and m_p0

Definition at line 733 of file PDSS.h.

Referenced by PDSS_IdealGas::entropy_R(), PDSS_SSVol::entropy_R_ref(), PDSS_IdealGas::entropy_R_ref(), PDSS_ConstVol::entropy_R_ref(), PDSS::initPtrs(), PDSS::operator=(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

int m_spindex [protected, inherited]

Species index in the thermophase corresponding to this species.

Definition at line 699 of file PDSS.h.

Referenced by PDSS_SSVol::calcMolarVolume(), PDSS_SSVol::constructPDSSXML(), PDSS_HKFT::constructPDSSXML(), PDSS_ConstVol::constructPDSSXML(), PDSS_HKFT::convertDGFormation(), PDSS_SSVol::cp_mole(), PDSS_HKFT::cp_mole(), PDSS_ConstVol::cp_mole(), PDSS_SSVol::cp_R(), PDSS_IdealGas::cp_R(), PDSS_ConstVol::cp_R(), PDSS_SSVol::cp_R_ref(), PDSS_ConstVol::cp_R_ref(), PDSS_SSVol::cv_mole(), PDSS_ConstVol::cv_mole(), PDSS_SSVol::density(), PDSS_ConstVol::density(), PDSS_HKFT::enthalpy_mole(), PDSS_SSVol::enthalpy_RT(), PDSS_IdealGas::enthalpy_RT(), PDSS_ConstVol::enthalpy_RT(), PDSS_SSVol::enthalpy_RT_ref(), PDSS_IdealGas::enthalpy_RT_ref(), PDSS_ConstVol::enthalpy_RT_ref(), PDSS_SSVol::entropy_R(), PDSS_IdealGas::entropy_R(), PDSS_ConstVol::entropy_R(), PDSS_SSVol::entropy_R_ref(), PDSS_IdealGas::entropy_R_ref(), PDSS_ConstVol::entropy_R_ref(), PDSS_SSVol::gibbs_RT(), PDSS_IdealGas::gibbs_RT(), PDSS_ConstVol::gibbs_RT(), PDSS_SSVol::gibbs_RT_ref(), PDSS_IdealGas::gibbs_RT_ref(), PDSS_ConstVol::gibbs_RT_ref(), PDSS_SSVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_HKFT::initThermo(), PDSS_ConstVol::initThermo(), PDSS::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::initThermoXML(), PDSS_SSVol::intEnergy_mole(), PDSS_IdealGas::intEnergy_mole(), PDSS_ConstVol::intEnergy_mole(), PDSS_SSVol::molarVolume(), PDSS_ConstVol::molarVolume(), PDSS_SSVol::molarVolume_ref(), PDSS_ConstVol::molarVolume_ref(), PDSS::operator=(), PDSS::reportParams(), PDSS_SSVol::setPressure(), PDSS_IdealGas::setPressure(), PDSS_ConstVol::setPressure(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().

SpeciesThermo* m_spthermo [protected, inherited]

Pointer to the species thermodynamic property manager.

This is a copy of the pointer in the ThermoPhase object. Note, this object doesn't own the pointer. If the SpeciesThermo ThermoPhase object doesn't know or doesn't control the calculation, this will be set to zero.

Definition at line 709 of file PDSS.h.

Referenced by PDSS::initAllPtrs(), PDSS_IdealGas::initThermo(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS::operator=(), PDSS::PDSS(), PDSS_SSVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_ConstVol::setTemperature().