IdealSolnGasVPSS.h

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/**
 *  @file IdealSolnGasVPSS.h
 * Definition file for a derived class of ThermoPhase that assumes either
 * an ideal gas or ideal solution approximation and handles
 * variable pressure standard state methods for calculating
 * thermodynamic properties (see \ref thermoprops and
 * class \link Cantera::IdealSolnGasVPSS IdealSolnGasVPSS\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_IDEALSOLNGASVPSS_H
#define CT_IDEALSOLNGASVPSS_H

#include "VPStandardStateTP.h"

namespace Cantera
{

/**
 * @ingroup thermoprops
 *
 * An ideal solution or an ideal gas approximation of a phase. Uses variable
 * pressure standard state methods for calculating thermodynamic properties.
 */
class IdealSolnGasVPSS : public VPStandardStateTP
{
public:
    /*!
     * @name Constructors and Duplicators for IdealSolnGasVPSS
     */
    //! @{

    IdealSolnGasVPSS();

    /// Create an object from an XML input file
    IdealSolnGasVPSS(const std::string& infile, std::string id="");

    //@}
    //! @name  Utilities (IdealSolnGasVPSS)
    //@{

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

    //! Set this phase to represent an ideal gas
    void setGasMode() { m_idealGas = true; }

    //! Set this phase to represent an ideal liquid or solid solution
    void setSolnMode() { m_idealGas = false; }

    //! Set the standard concentration model
    /*
     * Does not apply to the ideal gas case. Must be one of 'unity',
     * 'molar_volume', or 'solvent_volume'.
     */
    void setStandardConcentrationModel(const std::string& model);

    //! @}
    //! @name Molar Thermodynamic Properties
    //! @{

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

    //! @}
    //! @name Mechanical Properties
    //! @{

    void setPressure(doublereal p);

    virtual doublereal isothermalCompressibility() const;

protected:
    /**
     * Calculate the density of the mixture using the partial molar volumes and
     * mole fractions as input. The formula for this is
     *
     * \f[
     * \rho = \frac{\sum_k{X_k W_k}}{\sum_k{X_k V_k}}
     * \f]
     *
     * where \f$X_k\f$ are the mole fractions, \f$W_k\f$ are the molecular
     * weights, and \f$V_k\f$ are the pure species molar volumes.
     *
     * Note, the basis behind this formula is that in an ideal solution the
     * partial molar volumes are equal to the species standard state molar
     * volumes. The species molar volumes may be functions of temperature and
     * pressure.
     */
    virtual void calcDensity();
    //! @}

public:
    virtual void getActivityConcentrations(doublereal* c) const;

    //! Returns the standard concentration \f$ C^0_k \f$, which is used to
    //! normalize the generalized concentration.
    /*!
     * This is defined as the concentration by which the generalized
     * concentration is normalized to produce the activity. In many cases, this
     * quantity will be the same for all species in a phase. Since the activity
     * for an ideal gas mixture is simply the mole fraction, for an ideal gas
     * \f$ C^0_k = P/\hat R T \f$.
     *
     * @param k Optional parameter indicating the species. The default
     *          is to assume this refers to species 0.
     * @return
     *   Returns the standard Concentration in units of m3 kmol-1.
     */
    virtual doublereal standardConcentration(size_t k=0) const;

    //! Get the array of non-dimensional activity coefficients at the current
    //! solution temperature, pressure, and solution concentration.
    /*!
     *  For ideal gases, the activity coefficients are all equal to one.
     *
     * @param ac Output vector of activity coefficients. Length: m_kk.
     */
    virtual void getActivityCoefficients(doublereal* ac) const;


    /// @name  Partial Molar Properties of the Solution
    //@{

    virtual void getChemPotentials(doublereal* mu) const;
    virtual void getPartialMolarEnthalpies(doublereal* hbar) const;
    virtual void getPartialMolarEntropies(doublereal* sbar) const;
    virtual void getPartialMolarIntEnergies(doublereal* ubar) const;
    virtual void getPartialMolarCp(doublereal* cpbar) const;
    virtual void getPartialMolarVolumes(doublereal* vbar) const;
    //@}

public:
    //! @name Initialization Methods - For Internal use
    /*!
     * The following methods are used in the process of constructing the phase
     * and setting its parameters from a specification in an input file. They
     * are not normally used in application programs. To see how they are used,
     * see importPhase().
     */
    //@{

    virtual bool addSpecies(shared_ptr<Species> spec);
    virtual void setParametersFromXML(const XML_Node& thermoNode);
    virtual void initThermo();
    virtual void setToEquilState(const doublereal* lambda_RT);
    virtual void initThermoXML(XML_Node& phaseNode, const std::string& id);

    //@}

protected:
    //! boolean indicating what ideal solution this is
    /*!
     *  - 1 = ideal gas
     *  - 0 = ideal soln
     */
    int m_idealGas;

    //! form of the generalized concentrations
    /*!
     *    - 0 unity (default)
     *    - 1 1/V_k
     *    - 2 1/V_0
     */
    int m_formGC;

    //! Temporary storage - length = m_kk.
    vector_fp m_pp;
};
}

#endif