#include <vcs_species_thermo.h>

Collaboration diagram for VCS_SPECIES_THERMO:

Public Member Functions
	VCS_SPECIES_THERMO (size_t indexPhase, size_t indexSpeciesPhase)

	VCS_SPECIES_THERMO (const VCS_SPECIES_THERMO &b)

VCS_SPECIES_THERMO &	operator= (const VCS_SPECIES_THERMO &b)

virtual VCS_SPECIES_THERMO *	duplMyselfAsVCS_SPECIES_THERMO ()
	Duplication function for derived classes. More...

virtual double	GStar_R_calc (size_t kspec, double TKelvin, double pres)
	This function calculates the standard state Gibbs free energy for species, kspec, at the temperature TKelvin and pressure, Pres. More...

virtual double	G0_R_calc (size_t kspec, double TKelvin)
	This function calculates the standard state Gibbs free energy for species, kspec, at the temperature TKelvin. More...

virtual double	VolStar_calc (size_t kglob, double TKelvin, double Pres)
	This function calculates the standard state molar volume for species, kspec, at the temperature TKelvin and pressure, Pres,. More...

virtual double	eval_ac (size_t kspec)
	This function evaluates the activity coefficient for species, kspec. More...

Public Attributes
size_t	IndexPhase
	Index of the phase that this species belongs to. More...

size_t	IndexSpeciesPhase
	Index of this species in the current phase. More...

vcs_VolPhase *	OwningPhase
	Pointer to the owning phase object. More...

int	SS0_Model
	Integer representing the models for the species standard state Naught temperature dependence. More...

double	SS0_feSave
	Internal storage of the last calculation of the reference naught Gibbs free energy at SS0_TSave. More...

double	SS0_TSave
	Internal storage of the last temperature used in the calculation of the reference naught Gibbs free energy. More...

double	SS0_T0
	Base temperature used in the VCS_SS0_CONSTANT_CP model. More...

double	SS0_H0
	Base enthalpy used in the VCS_SS0_CONSTANT_CP model. More...

double	SS0_S0
	Base entropy used in the VCS_SS0_CONSTANT_CP model. More...

double	SS0_Cp0
	Base heat capacity used in the VCS_SS0_CONSTANT_CP model. More...

double	SS0_Pref
	Value of the pressure for the reference state. More...

void *	SS0_Params
	Pointer to a list of parameters that is malloced for complicated reference state calculation. More...

int	SSStar_Model
	Integer value representing the star state model. More...

void *	SSStar_Params
	Pointer to a list of parameters that is malloced for complicated reference star state calculation. More...

int	Activity_Coeff_Model
	Integer value representing the activity coefficient model These are defined in vcs_VolPhase.h and start with VCS_AC_... More...

void *	Activity_Coeff_Params
	Pointer to a list of parameters that is malloced for activity coefficient models. More...

int	SSStar_Vol_Model
	Models for the standard state volume of each species. More...

void *	SSStar_Vol_Params
	Pointer to a list of parameters that is malloced for volume models. More...

double	SSStar_Vol0
	parameter that is used in the VCS_SSVOL_CONSTANT model. More...

bool	UseCanteraCalls
	If true, this object will call Cantera to do its member calculations. More...

int	m_VCS_UnitsFormat

Detailed Description

Identifies the thermo model for the species. This structure is shared by volumetric and surface species. However, each will have its own types of thermodynamic models. These quantities all have appropriate units. The units are specified by VCS_UnitsFormat.

Definition at line 36 of file vcs_species_thermo.h.

Member Function Documentation

VCS_SPECIES_THERMO * duplMyselfAsVCS_SPECIES_THERMO ( )

virtual

Duplication function for derived classes.

Definition at line 118 of file vcs_species_thermo.cpp.

Referenced by VCS_SOLVE::vcs_prob_specifyFully().

double GStar_R_calc	(	size_t	kspec,
		double	TKelvin,
		double	pres
	)

virtual

This function calculates the standard state Gibbs free energy for species, kspec, at the temperature TKelvin and pressure, Pres.

Parameters

kspec	species global index
TKelvin	Temperature in Kelvin
pres	pressure is given in units specified by if__ variable.

Returns: standard state free energy in units of Kelvin.

Definition at line 123 of file vcs_species_thermo.cpp.

References VCS_SPECIES_THERMO::G0_R_calc(), vcs_VolPhase::GStar_calc_one(), VCS_SPECIES_THERMO::IndexSpeciesPhase, VCS_SPECIES_THERMO::OwningPhase, plogf, vcs_VolPhase::setState_TP(), VCS_SPECIES_THERMO::SS0_Pref, VCS_SPECIES_THERMO::SSStar_Model, VCS_SPECIES_THERMO::UseCanteraCalls, and VCSnonideal::vcsUtil_gasConstant().

Referenced by vcs_VolPhase::_updateGStar().

double G0_R_calc	(	size_t	kspec,
		double	TKelvin
	)

virtual

This function calculates the standard state Gibbs free energy for species, kspec, at the temperature TKelvin.

Parameters

kglob	species global index.
TKelvin	Temperature in Kelvin

Returns: standard state free energy in Kelvin.

Definition at line 187 of file vcs_species_thermo.cpp.

References vcs_VolPhase::G0_calc_one(), VCS_SPECIES_THERMO::IndexSpeciesPhase, VCS_SPECIES_THERMO::OwningPhase, plogf, vcs_VolPhase::setState_T(), VCS_SPECIES_THERMO::SS0_Cp0, VCS_SPECIES_THERMO::SS0_feSave, VCS_SPECIES_THERMO::SS0_H0, VCS_SPECIES_THERMO::SS0_Model, VCS_SPECIES_THERMO::SS0_T0, VCS_SPECIES_THERMO::SS0_TSave, VCS_SPECIES_THERMO::UseCanteraCalls, and VCSnonideal::vcsUtil_gasConstant().

Referenced by vcs_VolPhase::_updateG0(), and VCS_SPECIES_THERMO::GStar_R_calc().

double VolStar_calc	(	size_t	kglob,
		double	TKelvin,
		double	Pres
	)

virtual

This function calculates the standard state molar volume for species, kspec, at the temperature TKelvin and pressure, Pres,.

Returns: standard state volume in cm**3 per mol. (if__=3) m**3 / kmol

Definition at line 157 of file vcs_species_thermo.cpp.

References Cantera::GasConstant, VCS_SPECIES_THERMO::IndexSpeciesPhase, VCS_SPECIES_THERMO::OwningPhase, plogf, vcs_VolPhase::setState_TP(), VCS_SPECIES_THERMO::SSStar_Vol0, VCS_SPECIES_THERMO::SSStar_Vol_Model, VCS_SPECIES_THERMO::UseCanteraCalls, VCS_SSVOL_IDEALGAS, and vcs_VolPhase::VolStar_calc_one().

Referenced by vcs_VolPhase::_updateVolPM(), and vcs_VolPhase::_updateVolStar().

double eval_ac ( size_t kspec )

virtual

This function evaluates the activity coefficient for species, kspec.

Parameters

kspec index of the species in the global species list within VCS_SOLVE. Phase and local species id can be looked up within object.

Note, T, P and mole fractions are obtained from the single private instance of VCS_SOLVE

Returns: activity coefficient for species kspec

Definition at line 231 of file vcs_species_thermo.cpp.

References vcs_VolPhase::AC_calc_one(), VCS_SPECIES_THERMO::Activity_Coeff_Model, VCS_SPECIES_THERMO::IndexSpeciesPhase, VCS_SPECIES_THERMO::OwningPhase, plogf, and VCS_SPECIES_THERMO::UseCanteraCalls.

Member Data Documentation

size_t IndexPhase

Index of the phase that this species belongs to.

Definition at line 43 of file vcs_species_thermo.h.

Referenced by VCSnonideal::vcs_Cantera_to_vprob().

size_t IndexSpeciesPhase

Index of this species in the current phase.

Definition at line 46 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::eval_ac(), VCS_SPECIES_THERMO::G0_R_calc(), VCS_SPECIES_THERMO::GStar_R_calc(), VCSnonideal::vcs_Cantera_to_vprob(), and VCS_SPECIES_THERMO::VolStar_calc().

vcs_VolPhase* OwningPhase

Pointer to the owning phase object.

Definition at line 49 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::eval_ac(), VCS_SPECIES_THERMO::G0_R_calc(), VCS_SPECIES_THERMO::GStar_R_calc(), VCSnonideal::vcs_Cantera_to_vprob(), and VCS_SPECIES_THERMO::VolStar_calc().

int SS0_Model

Integer representing the models for the species standard state Naught temperature dependence.

They are listed above and start with VCS_SS0_...

Definition at line 54 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::G0_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

double SS0_feSave

Internal storage of the last calculation of the reference naught Gibbs free energy at SS0_TSave.

(always in units of Kelvin)

Definition at line 58 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::G0_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

double SS0_TSave

Internal storage of the last temperature used in the calculation of the reference naught Gibbs free energy.

units = kelvin

Definition at line 62 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::G0_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

double SS0_T0

Base temperature used in the VCS_SS0_CONSTANT_CP model.

Definition at line 65 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::G0_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

double SS0_H0

Base enthalpy used in the VCS_SS0_CONSTANT_CP model.

Definition at line 68 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::G0_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

double SS0_S0

Base entropy used in the VCS_SS0_CONSTANT_CP model.

Definition at line 71 of file vcs_species_thermo.h.

Referenced by VCSnonideal::vcs_Cantera_to_vprob().

double SS0_Cp0

Base heat capacity used in the VCS_SS0_CONSTANT_CP model.

Definition at line 74 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::G0_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

double SS0_Pref

Value of the pressure for the reference state.

defaults to 1.01325E5 = 1 atm

Definition at line 78 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::GStar_R_calc().

void* SS0_Params

Pointer to a list of parameters that is malloced for complicated reference state calculation.

Definition at line 82 of file vcs_species_thermo.h.

int SSStar_Model

Integer value representing the star state model.

Definition at line 85 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::GStar_R_calc(), and VCSnonideal::vcs_Cantera_to_vprob().

void* SSStar_Params

Pointer to a list of parameters that is malloced for complicated reference star state calculation.

Definition at line 89 of file vcs_species_thermo.h.

int Activity_Coeff_Model

Integer value representing the activity coefficient model These are defined in vcs_VolPhase.h and start with VCS_AC_...

Definition at line 93 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::eval_ac(), and VCSnonideal::vcs_Cantera_to_vprob().

void* Activity_Coeff_Params

Pointer to a list of parameters that is malloced for activity coefficient models.

Definition at line 97 of file vcs_species_thermo.h.

Referenced by VCSnonideal::vcs_Cantera_to_vprob().

int SSStar_Vol_Model

Models for the standard state volume of each species.

Definition at line 100 of file vcs_species_thermo.h.

Referenced by VCSnonideal::vcs_Cantera_to_vprob(), and VCS_SPECIES_THERMO::VolStar_calc().

void* SSStar_Vol_Params

Pointer to a list of parameters that is malloced for volume models.

Definition at line 103 of file vcs_species_thermo.h.

Referenced by VCSnonideal::vcs_Cantera_to_vprob().

double SSStar_Vol0

parameter that is used in the VCS_SSVOL_CONSTANT model.

Definition at line 106 of file vcs_species_thermo.h.

Referenced by VCSnonideal::vcs_Cantera_to_vprob(), and VCS_SPECIES_THERMO::VolStar_calc().

bool UseCanteraCalls

If true, this object will call Cantera to do its member calculations.

Definition at line 109 of file vcs_species_thermo.h.

Referenced by VCS_SPECIES_THERMO::eval_ac(), VCS_SPECIES_THERMO::G0_R_calc(), VCS_SPECIES_THERMO::GStar_R_calc(), VCSnonideal::vcs_Cantera_to_vprob(), and VCS_SPECIES_THERMO::VolStar_calc().

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

Public Member Functions

Public Attributes

Detailed Description

Member Function Documentation

Member Data Documentation