WaterProps.h

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/**
 *  @file WaterProps.h
 *   Header for a class used to house several approximation
 *   routines for properties of water.
 *  (see @ref thermoprops
 *   and class @link Cantera::WaterProps WaterProps@endlink).
 */
 
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
 
#ifndef CT_WATERPROPS_H
#define CT_WATERPROPS_H
 
 
#include "cantera/base/ct_defs.h"
namespace Cantera
{
class WaterPropsIAPWS;
class PDSS_Water;
 
//! The WaterProps class is used to house several approximation routines for
//! properties of water.
/*!
 * This is a helper class for WaterSSTP and PDSS_Water and does not constitute
 * a complete implementation of a thermo phase by itself (see @ref thermoprops
 * and classes @link Cantera::WaterSSTP WaterSSTP@endlink and
 * @link Cantera::PDSS_Water PDSS_Water@endlink).
 *
 * The class is also a wrapper around the WaterPropsIAPWS class which provides
 * the calculations for the equation of state properties for water.
 *
 * In particular, this class houses methods for the calculation of the dielectric
 * constant of water and the constant A_debye used in the Debye-Huckel and
 * Pitzer activity coefficient calculations.
 */
class WaterProps
{
public:
    //! Default constructor
    WaterProps();
 
    //! Constructor
    /*!
     * @param wptr Pointer to WaterPropsIAPWS object
     */
    WaterProps(WaterPropsIAPWS* wptr);
 
    //! Constructor with pointer to Water PDSS object
    /*!
     * @param wptr Pointer to water standard state object
     */
    WaterProps(PDSS_Water* wptr);
 
    // WaterProps objects are not copyable or assignable
    WaterProps(const WaterProps& b) = delete;
    WaterProps& operator=(const WaterProps& b) = delete;
    virtual ~WaterProps();
 
    //! Simple calculation of water density at atmospheric pressure.
    //! Valid up to boiling point.
    /*!
     * This formulation has no dependence on the pressure and shouldn't be used
     * where accuracy is needed.
     *
     * @param T temperature in kelvin
     * @param P Pressure in pascal
     * @param ifunc changes what's returned
     *
     * @return value returned depends on ifunc value:
     *   - ifunc = 0 Returns the density in kg/m^3
     *   - ifunc = 1 returns the derivative of the density wrt T.
     *   - ifunc = 2 returns the 2nd derivative of the density wrt T
     *   - ifunc = 3 returns the derivative of the density wrt P.
     *
     * Verification:
     *   Agrees with the CRC values (6-10) for up to 4 sig digits.
     *
     * units = returns density in kg m-3.
     */
    static double density_T(double T, double P, int ifunc);
 
    //! Bradley-Pitzer equation for the dielectric constant
    //! of water as a function of temperature and pressure.
    /*!
     * Returns the dimensionless relative dielectric constant and its
     * derivatives.
     *
     * Range of validity: 0 to 350C, 0 to 1 kbar pressure
     *
     * @param T temperature (kelvin)
     * @param P_pascal pressure in pascal
     * @param ifunc changes what's returned from the function
     * @return Depends on the value of ifunc:
     *   - ifunc = 0 return value
     *   - ifunc = 1 return temperature derivative
     *   - ifunc = 2 return temperature second derivative
     *   - ifunc = 3 return pressure first derivative
     *
     * Validation: Numerical experiments indicate that this function agrees with
     * the Archer and Wang data in the CRC p. 6-10 to all 4 significant digits
     * shown (0 to 100C).
     *
     * value at 25C and 1 atm, relEps = 78.38
     */
    double relEpsilon(double T, double P_pascal, int ifunc = 0);
 
    //! ADebye calculates the value of A_Debye as a function of temperature and
    //! pressure according to relations that take into account the temperature
    //! and pressure dependence of the water density and dielectric constant.
    /*!
     * The A_Debye expression appears on the top of the ln actCoeff term in the
     * general Debye-Huckel expression It depends on temperature and pressure.
     * And, therefore, most be recalculated whenever T or P changes. The units
     * returned by this expression are sqrt(kg/gmol).
     *
     * @f[
     *   A_{Debye} = \frac{1}{8 \pi} \sqrt{\frac{2 N_{Avog} \rho_w}{1000}}
     *                     {\left(\frac{e^2}{\epsilon k_{boltz} T}\right)}^{\frac{3}{2}}
     * @f]
     *
     * Nominal value at 25C and 1atm = 1.172576 sqrt(kg/gmol).
     *
     * Based on:
     *    - epsilon/epsilon_0 = 78.54 (water at 25C)
     *    - T = 298.15 K
     *    - B_Debye = 3.28640E9 sqrt(kg/gmol)/m
     *
     * @param T  Temperature (kelvin)
     * @param P  pressure (pascal)
     * @param ifunc Changes what's returned from the routine
     * @returns a double whose meaning depends on ifunc:
     *   - ifunc = 0 return value
     *   - ifunc = 1 return temperature derivative
     *   - ifunc = 2 return temperature second derivative
     *   - ifunc = 3 return pressure first derivative
     *
     * Verification: With the epsRelWater value from the Bradley-Pitzer
     * relation, and the water density from the density_IAPWS() function, The
     * A_Debye computed with this function agrees with the Pitzer table p. 99 to
     * 4 significant digits at 25C. and 20C. (Aphi = ADebye/3)
     */
    double ADebye(double T, double P, int ifunc);
 
    //! Returns the saturation pressure given the temperature
    /*!
     * @param T temperature (kelvin)
     * @returns the saturation pressure (pascal)
     */
    double satPressure(double T);
 
    //! Returns the density of water
    /*!
     * This function sets the internal temperature and pressure
     * of the underlying object at the same time.
     *
     * @param T Temperature (kelvin)
     * @param P pressure (pascal)
     */
    double density_IAPWS(double T, double P);
 
    //! Returns the density of water
    /*!
     * This function uses the internal state of the underlying water object
     */
    double density_IAPWS() const;
 
    //! returns the coefficient of thermal expansion
    /*!
     * @param T Temperature (kelvin)
     * @param P pressure (pascal)
     */
    double coeffThermalExp_IAPWS(double T, double P);
 
    //! Returns the isothermal compressibility of water
    /*!
     * @param T  temperature in kelvin
     * @param P  pressure in pascal
     */
    double isothermalCompressibility_IAPWS(double T, double P);
 
protected:
    //! Pointer to the WaterPropsIAPWS object
    WaterPropsIAPWS* m_waterIAPWS = nullptr;
 
    //! true if we own the WaterPropsIAPWS object
    bool m_own_sub = false;
};
 
}
 
#endif