Cantera  2.4.0
Public Member Functions | Private Member Functions | Private Attributes | Static Private Attributes | List of all members

Class for pressure dependent standard states corresponding to ionic solutes in electrolyte water. More...

#include <PDSS_HKFT.h>

Inheritance diagram for PDSS_HKFT:
[legend]
Collaboration diagram for PDSS_HKFT:
[legend]

Public Member Functions

 PDSS_HKFT ()
 Default Constructor. More...
 
Molar Thermodynamic Properties of the Solution
virtual doublereal enthalpy_mole () const
 Return the molar enthalpy in units of J kmol-1. More...
 
doublereal enthalpy_mole2 () const
 Return the molar enthalpy in units of J kmol-1. More...
 
virtual doublereal intEnergy_mole () const
 Return the molar internal Energy 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...
 
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
doublereal refPressure () const
 
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...
 
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...
 
virtual void initThermo ()
 Initialization routine. More...
 
void setDeltaH0 (double dh0)
 Set enthalpy of formation at Pr, Tr [J/kmol]. More...
 
void setDeltaG0 (double dg0)
 Set Gibbs free energy of formation at Pr, Tr [J/kmol]. More...
 
void setS0 (double s0)
 Set entropy of formation at Pr, Tr [J/kmol/K]. More...
 
void set_a (double *a)
 Set "a" coefficients (array of 4 elements). More...
 
void set_c (double *c)
 Set "c" coefficients (array of 2 elements). More...
 
void setOmega (double omega)
 Set omega [J/kmol]. More...
 
void setParametersFromXML (const XML_Node &speciesNode)
 Initialization routine for the PDSS object based on the speciesNode. 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...
 
- Public Member Functions inherited from PDSS_Molar
virtual doublereal enthalpy_RT () const
 Return the standard state molar enthalpy divided by RT. 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...
 
- Public Member Functions inherited from PDSS
 PDSS ()
 Default Constructor. More...
 
 PDSS (const PDSS &b)=delete
 
PDSSoperator= (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 void setState_TR (doublereal temp, doublereal rho)
 Set the internal temperature and density. 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...
 

Private Member Functions

doublereal deltaG () const
 Main routine that actually calculates the Gibbs free energy difference between the reference state at Tr, Pr and T,P. More...
 
doublereal deltaS () const
 Main routine that actually calculates the entropy difference between the reference state at Tr, Pr and T,P. More...
 
doublereal deltaH () const
 Routine that actually calculates the enthalpy difference between the reference state at Tr, Pr and T,P. More...
 
doublereal ag (const doublereal temp, const int ifunc=0) const
 Internal formula for the calculation of a_g() More...
 
doublereal bg (const doublereal temp, const int ifunc=0) const
 Internal formula for the calculation of b_g() More...
 
doublereal g (const doublereal temp, const doublereal pres, const int ifunc=0) const
 function g appearing in the formulation More...
 
doublereal f (const doublereal temp, const doublereal pres, const int ifunc=0) const
 Difference function f appearing in the formulation. More...
 
doublereal gstar (const doublereal temp, const doublereal pres, const int ifunc=0) const
 Evaluate the Gstar value appearing in the HKFT formulation. More...
 
doublereal LookupGe (const std::string &elemName)
 Function to look up Element Free Energies. More...
 
void convertDGFormation ()
 Translate a Gibbs free energy of formation value to a NIST-based Chemical potential. More...
 

Private Attributes

VPStandardStateTPm_tp
 Parent VPStandardStateTP (ThermoPhase) object. More...
 
size_t m_spindex
 Index of this species within the parent phase. More...
 
PDSS_Waterm_waterSS
 Water standard state calculator. More...
 
doublereal m_densWaterSS
 density of standard-state water. internal temporary variable More...
 
std::unique_ptr< WaterPropsm_waterProps
 Pointer to the water property calculator. More...
 
doublereal m_deltaG_formation_tr_pr
 Input value of deltaG of Formation at Tr and Pr (cal gmol-1) More...
 
doublereal m_deltaH_formation_tr_pr
 Input value of deltaH of Formation at Tr and Pr (cal gmol-1) More...
 
doublereal m_Mu0_tr_pr
 Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r. More...
 
doublereal m_Entrop_tr_pr
 Input value of S_j at Tr and Pr (cal gmol-1 K-1) More...
 
doublereal m_a1
 Input a1 coefficient (cal gmol-1 bar-1) More...
 
doublereal m_a2
 Input a2 coefficient (cal gmol-1) More...
 
doublereal m_a3
 Input a3 coefficient (cal K gmol-1 bar-1) More...
 
doublereal m_a4
 Input a4 coefficient (cal K gmol-1) More...
 
doublereal m_c1
 Input c1 coefficient (cal gmol-1 K-1) More...
 
doublereal m_c2
 Input c2 coefficient (cal K gmol-1) More...
 
doublereal m_omega_pr_tr
 Input omega_pr_tr coefficient(cal gmol-1) More...
 
doublereal m_Y_pr_tr
 y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar More...
 
doublereal m_Z_pr_tr
 Z = -1 / relEpsilon at 298.15 and 1 bar. More...
 
doublereal m_presR_bar
 Reference pressure is 1 atm in units of bar= 1.0132. More...
 
doublereal m_domega_jdT_prtr
 small value that is not quite zero More...
 
doublereal m_charge_j
 Charge of the ion. More...
 

Static Private Attributes

static int s_InputInconsistencyErrorExit = 1
 Static variable determining error exiting. More...
 

Additional Inherited Members

- 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< SpeciesThermoInterpTypem_spthermo
 Pointer to the species thermodynamic property manager. More...
 

Detailed Description

Class for pressure dependent standard states corresponding to ionic solutes in electrolyte water.

Definition at line 27 of file PDSS_HKFT.h.

Constructor & Destructor Documentation

◆ PDSS_HKFT()

PDSS_HKFT ( )

Default Constructor.

Definition at line 25 of file PDSS_HKFT.cpp.

References PDSS::m_pres, PDSS_HKFT::m_presR_bar, and Cantera::OneAtm.

Member Function Documentation

◆ enthalpy_mole()

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.

Reimplemented from PDSS.

Definition at line 50 of file PDSS_HKFT.cpp.

References PDSS_HKFT::entropy_mole(), PDSS_HKFT::gibbs_mole(), and PDSS::m_temp.

◆ enthalpy_mole2()

doublereal enthalpy_mole2 ( ) const

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.

Note this is just an extra routine to check the arithmetic

Returns
the species standard state enthalpy in J kmol-1

Definition at line 57 of file PDSS_HKFT.cpp.

References PDSS_HKFT::deltaH(), PDSS_HKFT::m_Entrop_tr_pr, PDSS_HKFT::m_Mu0_tr_pr, and Cantera::toSI().

◆ 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 63 of file PDSS_HKFT.cpp.

References PDSS_Molar::enthalpy_RT(), PDSS::m_pres, and PDSS_HKFT::molarVolume().

◆ entropy_mole()

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.

Reimplemented from PDSS.

Definition at line 68 of file PDSS_HKFT.cpp.

References PDSS_HKFT::deltaS(), PDSS_HKFT::m_Entrop_tr_pr, and Cantera::toSI().

Referenced by PDSS_HKFT::enthalpy_mole().

◆ gibbs_mole()

doublereal gibbs_mole ( ) const
virtual

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

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

Reimplemented from PDSS.

Definition at line 73 of file PDSS_HKFT.cpp.

References PDSS_HKFT::deltaG(), and PDSS_HKFT::m_Mu0_tr_pr.

Referenced by PDSS_HKFT::enthalpy_mole().

◆ cp_mole()

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.

Reimplemented from PDSS.

Definition at line 78 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Z_pr_tr, and Cantera::toSI().

◆ 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 137 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterProps, and Cantera::toSI().

Referenced by PDSS_HKFT::density(), PDSS_HKFT::intEnergy_mole(), and PDSS_HKFT::molarVolume_ref().

◆ 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 180 of file PDSS_HKFT.cpp.

References PDSS::m_mw, and PDSS_HKFT::molarVolume().

◆ 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 185 of file PDSS_HKFT.cpp.

References PDSS_Molar::gibbs_RT(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

◆ 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 194 of file PDSS_HKFT.cpp.

References PDSS_Molar::enthalpy_RT(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

◆ 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 203 of file PDSS_HKFT.cpp.

References PDSS_Molar::entropy_R(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

◆ 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 212 of file PDSS_HKFT.cpp.

References PDSS_Molar::cp_R(), PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, and PDSS_Water::pref_safe().

◆ 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 221 of file PDSS_HKFT.cpp.

References PDSS::m_pres, PDSS::m_temp, PDSS_HKFT::m_waterSS, PDSS_HKFT::molarVolume(), and PDSS_Water::pref_safe().

◆ setState_TP()

void setState_TP ( doublereal  temp,
doublereal  pres 
)
virtual

Set the internal temperature and pressure.

Parameters
tempTemperature (Kelvin)
prespressure (Pascals)

Reimplemented from PDSS.

Definition at line 230 of file PDSS_HKFT.cpp.

References PDSS::setPressure(), and PDSS::setTemperature().

◆ setParent()

void setParent ( VPStandardStateTP phase,
size_t  k 
)
inlinevirtual

Set the parent VPStandardStateTP object of this PDSS object.

This information is only used by certain PDSS subclasses

Parameters
phasePointer to the parent phase
kIndex of this species in the phase

Reimplemented from PDSS.

Definition at line 82 of file PDSS_HKFT.h.

References PDSS_HKFT::m_spindex, and PDSS_HKFT::m_tp.

◆ 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 87 of file PDSS_HKFT.h.

◆ initThermo()

void initThermo ( )
virtual

◆ setDeltaH0()

void setDeltaH0 ( double  dh0)

Set enthalpy of formation at Pr, Tr [J/kmol].

Definition at line 319 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_deltaH_formation_tr_pr, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setDeltaG0()

void setDeltaG0 ( double  dg0)

Set Gibbs free energy of formation at Pr, Tr [J/kmol].

Definition at line 323 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_deltaG_formation_tr_pr, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setS0()

void setS0 ( double  s0)

Set entropy of formation at Pr, Tr [J/kmol/K].

Definition at line 327 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::setParametersFromXML().

◆ set_a()

void set_a ( double *  a)

Set "a" coefficients (array of 4 elements).

Units of each coefficient are [J/kmol/Pa, J/kmol, J*K/kmol/Pa, J*K/kmol]

Definition at line 331 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ set_c()

void set_c ( double *  c)

Set "c" coefficients (array of 2 elements).

Units of each coefficient are [J/kmol/K, J*K/kmol]

Definition at line 338 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ setOmega()

void setOmega ( double  omega)

Set omega [J/kmol].

Definition at line 343 of file PDSS_HKFT.cpp.

References PDSS_HKFT::m_omega_pr_tr, and Cantera::toSI().

Referenced by PDSS_HKFT::setParametersFromXML().

◆ 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 347 of file PDSS_HKFT.cpp.

References XML_Node::attrib(), Cantera::caseInsensitiveEquals(), XML_Node::findByName(), Cantera::fpValueCheck(), Cantera::getFloat(), XML_Node::hasChild(), PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_p0, XML_Node::name(), Cantera::OneAtm, PDSS_HKFT::set_a(), PDSS_HKFT::set_c(), PDSS_HKFT::setDeltaG0(), PDSS_HKFT::setDeltaH0(), PDSS_HKFT::setOmega(), PDSS::setParametersFromXML(), PDSS_HKFT::setS0(), and Cantera::strSItoDbl().

◆ reportParams()

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

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

The following parameters are reported

  • c[0] = m_deltaG_formation_tr_pr;
  • c[1] = m_deltaH_formation_tr_pr;
  • c[2] = m_Mu0_tr_pr;
  • c[3] = m_Entrop_tr_pr;
  • c[4] = m_a1;
  • c[5] = m_a2;
  • c[6] = m_a3;
  • c[7] = m_a4;
  • c[8] = m_c1;
  • c[9] = m_c2;
  • c[10] = m_omega_pr_tr;
Parameters
kindexSpecies index
typeInteger type of the standard type
cVector of coefficients used to set the parameters for the standard state.
minTempoutput - Minimum temperature
maxTempoutput - Maximum temperature
refPressureoutput - reference pressure (Pa).

Reimplemented from PDSS.

Definition at line 710 of file PDSS_HKFT.cpp.

◆ deltaG()

doublereal deltaG ( ) const
private

Main routine that actually calculates the Gibbs free energy difference between the reference state at Tr, Pr and T,P.

This is eEqn. 59 in Johnson et al. (1992).

Definition at line 478 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_Entrop_tr_pr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and Cantera::toSI().

Referenced by PDSS_HKFT::gibbs_mole().

◆ deltaS()

doublereal deltaS ( ) const
private

Main routine that actually calculates the entropy difference between the reference state at Tr, Pr and T,P.

This is Eqn. 61 in Johnson et al. (1992). Actually, there appears to be an error in the latter. This is a correction.

Definition at line 512 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and Cantera::toSI().

Referenced by PDSS_HKFT::entropy_mole().

◆ deltaH()

doublereal deltaH ( ) const
private

Routine that actually calculates the enthalpy difference between the reference state at Tr, Pr and T,P.

This is an extra routine that was added to check the arithmetic

Definition at line 429 of file PDSS_HKFT.cpp.

References PDSS_HKFT::gstar(), PDSS_HKFT::m_a1, PDSS_HKFT::m_a2, PDSS_HKFT::m_a3, PDSS_HKFT::m_a4, PDSS_HKFT::m_c1, PDSS_HKFT::m_c2, PDSS_HKFT::m_charge_j, PDSS_HKFT::m_domega_jdT_prtr, PDSS_HKFT::m_omega_pr_tr, PDSS::m_pres, PDSS_HKFT::m_presR_bar, PDSS::m_temp, PDSS_HKFT::m_waterProps, PDSS_HKFT::m_Y_pr_tr, PDSS_HKFT::m_Z_pr_tr, and Cantera::toSI().

Referenced by PDSS_HKFT::enthalpy_mole2().

◆ ag()

doublereal ag ( const doublereal  temp,
const int  ifunc = 0 
) const
private

Internal formula for the calculation of a_g()

The output of this is in units of Angstroms

Parameters
tempTemperature (K)
ifuncparameters specifying the desired information
  • 0 function value
  • 1 derivative wrt temperature
  • 2 2nd derivative wrt temperature
  • 3 derivative wrt pressure

Definition at line 553 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

◆ bg()

doublereal bg ( const doublereal  temp,
const int  ifunc = 0 
) const
private

Internal formula for the calculation of b_g()

the output of this is unitless

Parameters
tempTemperature (K)
ifuncparameters specifying the desired information
  • 0 function value
  • 1 derivative wrt temperature
  • 2 2nd derivative wrt temperature
  • 3 derivative wrt pressure

Definition at line 567 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::g().

◆ g()

doublereal g ( const doublereal  temp,
const doublereal  pres,
const int  ifunc = 0 
) const
private

function g appearing in the formulation

Function g appearing in the Johnson et al formulation

Parameters
tempTemperature kelvin
presPressure (pascal)
ifuncparameters specifying the desired information
  • 0 function value
  • 1 derivative wrt temperature
  • 2 2nd derivative wrt temperature
  • 3 derivative wrt pressure

Definition at line 615 of file PDSS_HKFT.cpp.

References PDSS_HKFT::ag(), PDSS_HKFT::bg(), PDSS_Water::density(), PDSS_HKFT::m_densWaterSS, PDSS_HKFT::m_waterSS, and PDSS_Water::setState_TP().

Referenced by PDSS_HKFT::gstar().

◆ f()

doublereal f ( const doublereal  temp,
const doublereal  pres,
const int  ifunc = 0 
) const
private

Difference function f appearing in the formulation.

Function f appearing in the Johnson et al formulation of omega_j Eqn. 33 ref

Parameters
tempTemperature kelvin
presPressure (pascal)
ifuncparameters specifying the desired information
  • 0 function value
  • 1 derivative wrt temperature
  • 2 2nd derivative wrt temperature
  • 3 derivative wrt pressure

Definition at line 581 of file PDSS_HKFT.cpp.

Referenced by PDSS_HKFT::gstar().

◆ gstar()

doublereal gstar ( const doublereal  temp,
const doublereal  pres,
const int  ifunc = 0 
) const
private

Evaluate the Gstar value appearing in the HKFT formulation.

Parameters
tempTemperature kelvin
presPressure (pascal)
ifuncparameters specifying the desired information
  • 0 function value
  • 1 derivative wrt temperature
  • 2 2nd derivative wrt temperature
  • 3 derivative wrt pressure

Definition at line 668 of file PDSS_HKFT.cpp.

References PDSS_HKFT::f(), and PDSS_HKFT::g().

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::molarVolume().

◆ LookupGe()

doublereal LookupGe ( const std::string &  elemName)
private

Function to look up Element Free Energies.

This function looks up the argument string in the element database and returns the associated 298 K Gibbs Free energy of the element in its stable state.

Parameters
elemNameString. Only the first 3 characters are significant
Returns
value contains the Gibbs free energy for that element
Exceptions
CanteraErrorIf a match is not found, a CanteraError is thrown as well

Definition at line 676 of file PDSS_HKFT.cpp.

References Phase::elementIndex(), ENTROPY298_UNKNOWN, Phase::entropyElement298(), PDSS_HKFT::m_tp, and Cantera::npos.

Referenced by PDSS_HKFT::convertDGFormation().

◆ convertDGFormation()

void convertDGFormation ( )
private

Translate a Gibbs free energy of formation value to a NIST-based Chemical potential.

Internally, this function is used to translate the input value, m_deltaG_formation_tr_pr, to the internally stored value, m_Mu0_tr_pr.

Definition at line 690 of file PDSS_HKFT.cpp.

References Phase::elementName(), PDSS_HKFT::LookupGe(), PDSS_HKFT::m_charge_j, PDSS_HKFT::m_deltaG_formation_tr_pr, PDSS_HKFT::m_Mu0_tr_pr, PDSS_HKFT::m_spindex, PDSS_HKFT::m_tp, Phase::nAtoms(), Phase::nElements(), and Cantera::toSI().

Referenced by PDSS_HKFT::initThermo().

Member Data Documentation

◆ m_tp

VPStandardStateTP* m_tp
private

◆ m_spindex

size_t m_spindex
private

Index of this species within the parent phase.

Definition at line 143 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::initThermo(), and PDSS_HKFT::setParent().

◆ m_waterSS

PDSS_Water* m_waterSS
private

Water standard state calculator.

derived from the equation of state for water. This object doesn't own the object. Just a shallow pointer.

Definition at line 262 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_R_ref(), PDSS_HKFT::enthalpy_RT_ref(), PDSS_HKFT::entropy_R_ref(), PDSS_HKFT::g(), PDSS_HKFT::gibbs_RT_ref(), PDSS_HKFT::initThermo(), and PDSS_HKFT::molarVolume_ref().

◆ m_densWaterSS

doublereal m_densWaterSS
mutableprivate

density of standard-state water. internal temporary variable

Definition at line 265 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::g(), and PDSS_HKFT::initThermo().

◆ m_waterProps

std::unique_ptr<WaterProps> m_waterProps
private

Pointer to the water property calculator.

Definition at line 268 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::molarVolume().

◆ m_deltaG_formation_tr_pr

doublereal m_deltaG_formation_tr_pr
private

Input value of deltaG of Formation at Tr and Pr (cal gmol-1)

Tr = 298.15 Pr = 1 atm

This is the delta G for the formation reaction of the ion from elements in their stable state at Tr, Pr.

Definition at line 277 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::initThermo(), and PDSS_HKFT::setDeltaG0().

◆ m_deltaH_formation_tr_pr

doublereal m_deltaH_formation_tr_pr
private

Input value of deltaH of Formation at Tr and Pr (cal gmol-1)

Tr = 298.15 Pr = 1 atm

This is the delta H for the formation reaction of the ion from elements in their stable state at Tr, Pr.

Definition at line 286 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::initThermo(), and PDSS_HKFT::setDeltaH0().

◆ m_Mu0_tr_pr

doublereal m_Mu0_tr_pr
private

Value of the Absolute Gibbs Free Energy NIST scale at T_r and P_r.

This is the NIST scale value of Gibbs free energy at T_r = 298.15 and P_r = 1 atm.

J kmol-1

Definition at line 295 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::convertDGFormation(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::gibbs_mole(), and PDSS_HKFT::initThermo().

◆ m_Entrop_tr_pr

doublereal m_Entrop_tr_pr
private

Input value of S_j at Tr and Pr (cal gmol-1 K-1)

Tr = 298.15 Pr = 1 atm

Definition at line 301 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::deltaG(), PDSS_HKFT::enthalpy_mole2(), PDSS_HKFT::entropy_mole(), and PDSS_HKFT::initThermo().

◆ m_a1

doublereal m_a1
private

Input a1 coefficient (cal gmol-1 bar-1)

Definition at line 304 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::molarVolume(), and PDSS_HKFT::set_a().

◆ m_a2

doublereal m_a2
private

Input a2 coefficient (cal gmol-1)

Definition at line 307 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::molarVolume(), and PDSS_HKFT::set_a().

◆ m_a3

doublereal m_a3
private

Input a3 coefficient (cal K gmol-1 bar-1)

Definition at line 310 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::molarVolume(), and PDSS_HKFT::set_a().

◆ m_a4

doublereal m_a4
private

Input a4 coefficient (cal K gmol-1)

Definition at line 313 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::molarVolume(), and PDSS_HKFT::set_a().

◆ m_c1

doublereal m_c1
private

Input c1 coefficient (cal gmol-1 K-1)

Definition at line 316 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), and PDSS_HKFT::set_c().

◆ m_c2

doublereal m_c2
private

Input c2 coefficient (cal K gmol-1)

Definition at line 319 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), and PDSS_HKFT::set_c().

◆ m_omega_pr_tr

doublereal m_omega_pr_tr
private

◆ m_Y_pr_tr

doublereal m_Y_pr_tr
private

y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar

Definition at line 325 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), and PDSS_HKFT::initThermo().

◆ m_Z_pr_tr

doublereal m_Z_pr_tr
private

Z = -1 / relEpsilon at 298.15 and 1 bar.

Definition at line 328 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), and PDSS_HKFT::initThermo().

◆ m_presR_bar

doublereal m_presR_bar
private

Reference pressure is 1 atm in units of bar= 1.0132.

Definition at line 331 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaG(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), PDSS_HKFT::initThermo(), and PDSS_HKFT::PDSS_HKFT().

◆ m_domega_jdT_prtr

doublereal m_domega_jdT_prtr
private

small value that is not quite zero

Definition at line 334 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::cp_mole(), PDSS_HKFT::deltaH(), PDSS_HKFT::deltaS(), and PDSS_HKFT::initThermo().

◆ m_charge_j

doublereal m_charge_j
private

◆ s_InputInconsistencyErrorExit

int s_InputInconsistencyErrorExit = 1
staticprivate

Static variable determining error exiting.

If true, then will error exit if there is an inconsistency in DG0, DH0, and DS0. If not, then will rewrite DH0 to be consistent with the other two.

Definition at line 344 of file PDSS_HKFT.h.

Referenced by PDSS_HKFT::initThermo().


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