vcs_species_thermo.h

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//! @file vcs_species_thermo.h

/*
 * Copyright (2005) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */

#ifndef VCS_SPECIES_THERMO_H
#define VCS_SPECIES_THERMO_H

#include <cstdlib>

namespace VCSnonideal
{

class vcs_VolPhase;

// Models for the species standard state Naught temperature dependence
#define VCS_SS0_NOTHANDLED    -1
#define VCS_SS0_CONSTANT       0
//#define VCS_SS0_NASA_POLY      1
#define VCS_SS0_CONSTANT_CP    2

// Models for the species standard state extra pressure dependence
#define VCS_SSSTAR_NOTHANDLED    -1
#define VCS_SSSTAR_CONSTANT       0
#define VCS_SSSTAR_IDEAL_GAS      1

/*!
 *  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.
 */
class VCS_SPECIES_THERMO
{
    /*
     * All objects are public for ease of development
     */
public:
    //! Index of the phase that this species belongs to.
    size_t IndexPhase;

    //! Index of this species in the current phase.
    size_t IndexSpeciesPhase;

    //! Pointer to the owning phase object.
    vcs_VolPhase* OwningPhase;

    //! Integer representing the models for the species standard state
    //! Naught temperature dependence. They are listed above and start
    //! with VCS_SS0_...
    int    SS0_Model;

    //! Internal storage of the last calculation of the reference naught Gibbs
    //! free energy at SS0_TSave. (always in units of Kelvin)
    double SS0_feSave;

    //! Internal storage of the last temperature used in the calculation of the
    //! reference naught Gibbs free energy. units = kelvin
    double SS0_TSave;

    //! Base temperature used in the VCS_SS0_CONSTANT_CP model
    double SS0_T0;

    //! Base enthalpy used in the VCS_SS0_CONSTANT_CP model
    double SS0_H0;

    //! Base entropy used in the VCS_SS0_CONSTANT_CP model
    double SS0_S0;

    //! Base heat capacity used in the VCS_SS0_CONSTANT_CP model
    double SS0_Cp0;

    //! Value of the pressure for the reference state.
    //!  defaults to 1.01325E5 = 1 atm
    double SS0_Pref;

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

    //! Integer value representing the star state model.
    int SSStar_Model;

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

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

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

    //! Models for the standard state volume of each species
    int SSStar_Vol_Model;

    //! Pointer to a list of parameters that is malloced for volume models
    void* SSStar_Vol_Params;

    //! parameter that is used in the VCS_SSVOL_CONSTANT model.
    double SSStar_Vol0;

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

    int m_VCS_UnitsFormat;

    VCS_SPECIES_THERMO(size_t indexPhase, size_t indexSpeciesPhase);
    virtual ~VCS_SPECIES_THERMO();

    VCS_SPECIES_THERMO(const VCS_SPECIES_THERMO& b);
    VCS_SPECIES_THERMO& operator=(const VCS_SPECIES_THERMO& b);

    //! Duplication function for derived classes.
    virtual VCS_SPECIES_THERMO* duplMyselfAsVCS_SPECIES_THERMO();

    /**
     * This function calculates the standard state Gibbs free energy
     * for species, kspec, at the temperature TKelvin and pressure, Pres.
     *
     * @param kspec     species global index
     * @param TKelvin   Temperature in Kelvin
     * @param pres      pressure is given in units specified by if__ variable.
     *
     * @return standard state free energy in units of Kelvin.
     */
    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
     *
     *  @param kglob    species global index.
     *  @param TKelvin  Temperature in Kelvin
     *
     *  @return standard state free energy in Kelvin.
     */
    virtual double G0_R_calc(size_t kspec, double TKelvin);

    /**
     *  This function calculates the standard state molar volume
     *  for species, kspec, at the temperature TKelvin and pressure, Pres,
     *
     * @return standard state volume in cm**3 per mol.
     *                   (if__=3)                     m**3 / kmol
     */
    virtual double VolStar_calc(size_t kglob, double TKelvin, double Pres);

    /**
     *  This function evaluates the activity coefficient for species, kspec
     *
     *  @param 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
     *
     * @return activity coefficient for species kspec
     */
    virtual double eval_ac(size_t kspec);
};

}

#endif