SingleSpeciesTP.h

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/**
 *  @file SingleSpeciesTP.h
 *  Header for the SingleSpeciesTP class, which is a filter class for ThermoPhase,
 *  that eases the construction of single species phases
 *  ( see \ref thermoprops and class \link Cantera::SingleSpeciesTP SingleSpeciesTP\endlink).
 */

// This file is part of Cantera. See License.txt in the top-level directory or
// at http://www.cantera.org/license.txt for license and copyright information.

#ifndef CT_SINGLESPECIESTP_H
#define CT_SINGLESPECIESTP_H

#include "ThermoPhase.h"

namespace Cantera
{

/**
 * @ingroup thermoprops
 *
 * The SingleSpeciesTP class is a filter class for ThermoPhase. What it does is
 * to simplify the construction of ThermoPhase objects by assuming that the
 * phase consists of one and only one type of species. In other words, it's a
 * stoichiometric phase. However, no assumptions are made concerning the
 * thermodynamic functions or the equation of state of the phase. Therefore it's
 * an incomplete description of the thermodynamics. The complete description
 * must be made in a derived class of SingleSpeciesTP.
 *
 * Several different groups of thermodynamic functions are resolved at this
 * level by this class. For example, All partial molar property routines call
 * their single species standard state equivalents. All molar solution
 * thermodynamic routines call the single species standard state equivalents.
 * Activities routines are resolved at this level, as there is only one species.
 *
 * It is assumed that the reference state thermodynamics may be obtained by a
 * pointer to a populated species thermodynamic property manager class (see
 * ThermoPhase::m_spthermo). How to relate pressure changes to the reference
 * state thermodynamics is again left open to implementation.
 *
 * Mole fraction and Mass fraction vectors are assumed to be equal to x[0] = 1
 * y[0] = 1, respectively. Simplifications to the interface of setState_TPY()
 * and setState_TPX() functions result and are made within the class.
 *
 * Note, this class can handle the thermodynamic description of one phase of one
 * species. It can not handle the description of phase equilibrium between two
 * phases of a stoichiometric compound (e.g. water liquid and water vapor, below
 * the critical point). However, it may be used to describe the thermodynamics
 * of one phase of such a compound even past the phase equilibrium point, up to
 * the point where the phase itself ceases to be a stable phase.
 *
 * This class doesn't do much at the initialization level. Its
 * SingleSpeciesTP::initThermo() member does check that one and only one species
 * has been defined to occupy the phase.
 */
class SingleSpeciesTP : public ThermoPhase
{
public:
    //! Base empty constructor.
    SingleSpeciesTP();

    virtual std::string type() const {
        return "SingleSpecies";
    }

    /**
     * @name  Molar Thermodynamic Properties of the Solution
     *
     * These functions are resolved at this level, by reference to the partial
     * molar functions and standard state functions for species 0. Derived
     * classes don't need to supply entries for these functions.
     * @{
     */

    virtual doublereal enthalpy_mole() const;
    virtual doublereal intEnergy_mole() const;
    virtual doublereal entropy_mole() const;
    virtual doublereal gibbs_mole() const;
    virtual doublereal cp_mole() const;
    virtual doublereal cv_mole() const;

    /**
     * @}
     * @name Activities, Standard State, and Activity Concentrations
     *
     * The activity \f$a_k\f$ of a species in solution is related to the
     * chemical potential by \f[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \f]
     * The quantity \f$\mu_k^0(T)\f$ is the chemical potential at unit activity,
     * which depends only on temperature.
     * @{
     */

    /**
     * Get the array of non-dimensional activities at the current solution
     * temperature, pressure, and solution concentration.
     *
     * We redefine this function to just return 1.0 here.
     *
     * @param a   Output vector of activities. Length: 1.
     */
    virtual void getActivities(doublereal* a) const {
        a[0] = 1.0;
    }

    virtual void getActivityCoefficients(doublereal* ac) const {
        ac[0] = 1.0;
    }

    //@}
    /// @name  Partial Molar Properties of the Solution
    ///
    /// These functions are resolved at this level, by reference to the partial
    /// molar functions and standard state functions for species 0. Derived
    /// classes don't need to supply entries for these functions.
    //@{

    //! Get the array of non-dimensional species chemical potentials. These are
    //! partial molar Gibbs free energies.
    /*!
     *  These are the phase, partial molar, and the standard state dimensionless
     *  chemical potentials.
     *  \f$ \mu_k / \hat R T \f$.
     *
     * Units: unitless
     *
     * @param murt  On return, Contains the chemical potential / RT of the
     *              single species and the phase. Units are unitless. Length = 1
     */
    virtual void getChemPotentials_RT(doublereal* murt) const;

    //! Get the array of chemical potentials
    /*!
     * These are the phase, partial molar, and the standard state chemical
     * potentials.
     *     \f$ \mu(T,P) = \mu^0_k(T,P) \f$.
     *
     * @param mu   On return, Contains the chemical potential of the single
     *             species and the phase. Units are J / kmol . Length = 1
     */
    virtual void getChemPotentials(doublereal* mu) const;

    //! Get the species partial molar enthalpies. Units: J/kmol.
    /*!
     * These are the phase enthalpies.  \f$ h_k \f$.
     *
     * @param hbar    Output vector of species partial molar enthalpies.
     *                Length: 1. units are J/kmol.
     */
    virtual void getPartialMolarEnthalpies(doublereal* hbar) const;

    //! Get the species partial molar internal energies. Units: J/kmol.
    /*!
     * These are the phase internal energies.  \f$ u_k \f$.
     *
     * @param ubar On return, Contains the internal energy of the single species
     *             and the phase. Units are J / kmol . Length = 1
     */
    virtual void getPartialMolarIntEnergies(doublereal* ubar) const;

    //! Get the species partial molar entropy. Units: J/kmol K.
    /*!
     * This is the phase entropy.  \f$ s(T,P) = s_o(T,P) \f$.
     *
     * @param sbar On return, Contains the entropy of the single species and the
     *             phase. Units are J / kmol / K . Length = 1
     */
    virtual void getPartialMolarEntropies(doublereal* sbar) const;

    //! Get the species partial molar Heat Capacities. Units: J/ kmol /K.
    /*!
     * This is the phase heat capacity.  \f$ Cp(T,P) = Cp_o(T,P) \f$.
     *
     * @param cpbar On return, Contains the heat capacity of the single species
     *              and the phase. Units are J / kmol / K . Length = 1
     */
    virtual void getPartialMolarCp(doublereal* cpbar) const;

    //! Get the species partial molar volumes. Units: m^3/kmol.
    /*!
     * This is the phase molar volume.  \f$ V(T,P) = V_o(T,P) \f$.
     *
     * @param vbar On return, Contains the molar volume of the single species
     *             and the phase. Units are m^3 / kmol. Length = 1
     */
    virtual void getPartialMolarVolumes(doublereal* vbar) const;

    //@}
    /// @name  Properties of the Standard State of the Species in the Solution
    /// These functions are the primary way real properties are
    /// supplied to derived thermodynamics classes of SingleSpeciesTP.
    /// These functions must be supplied in derived classes. They
    /// are not resolved at the SingleSpeciesTP level.
    //@{

    virtual void getPureGibbs(doublereal* gpure) const;

    //! Get the molar volumes of each species in their standard states at the
    //! current *T* and *P* of the solution.
    /*!
     *   units = m^3 / kmol
     *
     * We resolve this function at this level, by assigning the molecular weight
     * divided by the phase density
     *
     * @param vbar On output this contains the standard volume of the species
     *             and phase (m^3/kmol). Vector of length 1
     */
    virtual void getStandardVolumes(doublereal* vbar) const;

    //@}
    /// @name Thermodynamic Values for the Species Reference State
    ///
    /// Almost all functions in this group are resolved by this class. The
    /// internal energy function is not given by this class, since it would
    /// involve a specification of the equation of state.
    //@{

    virtual void getEnthalpy_RT_ref(doublereal* hrt) const;
    virtual void getGibbs_RT_ref(doublereal* grt) const;
    virtual void getGibbs_ref(doublereal* g) const;
    virtual void getEntropy_R_ref(doublereal* er) const;
    virtual void getCp_R_ref(doublereal* cprt) const;

    /**
     * @name Setting the State
     *
     * These methods set all or part of the thermodynamic state.
     * @{
     */

    //! Mass fractions are fixed, with Y[0] = 1.0.
    virtual void setMassFractions(const doublereal* const y) {};

    //! Mole fractions are fixed, with x[0] = 1.0.
    virtual void setMoleFractions(const doublereal* const x) {};

    virtual void setState_HP(double h, double p, double tol=1e-9);
    virtual void setState_UV(double u, double v, double tol=1e-9);
    virtual void setState_SP(double s, double p, double tol=1e-9);
    virtual void setState_SV(double s, double v, double tol=1e-9);
    //@}

    virtual bool addSpecies(shared_ptr<Species> spec);

protected:
    //! The current pressure of the solution (Pa). It gets initialized to 1 atm.
    doublereal m_press;

    // Reference pressure (Pa). Must be the same for all species. Defaults to
    // 1 atm.
    doublereal m_p0;

    //! Dimensionless enthalpy at the (mtlast, m_p0)
    mutable double m_h0_RT;
    //! Dimensionless heat capacity at the (mtlast, m_p0)
    mutable double m_cp0_R;
    //! Dimensionless entropy at the (mtlast, m_p0)
    mutable double m_s0_R;

    /**
     * @internal This crucial internal routine calls the species thermo update
     *        program to calculate new species Cp0, H0, and S0 whenever the
     *        temperature has changed.
     */
    void _updateThermo() const;
};

}

#endif