Line data    Source code

       1             : //* This file is part of the MOOSE framework
       2             : //* https://mooseframework.inl.gov
       3             : //*
       4             : //* All rights reserved, see COPYRIGHT for full restrictions
       5             : //* https://github.com/idaholab/moose/blob/master/COPYRIGHT
       6             : //*
       7             : //* Licensed under LGPL 2.1, please see LICENSE for details
       8             : //* https://www.gnu.org/licenses/lgpl-2.1.html
       9             : 
      10             : #pragma once
      11             : 
      12             : #include "GeochemistryActivityCoefficients.h"
      13             : #include "GeochemistryIonicStrength.h"
      14             : #include "EquilibriumConstantInterpolator.h"
      15             : 
      16             : struct DebyeHuckelParameters
      17             : {
      18             :   Real A;
      19             :   Real B;
      20             :   Real Bdot;
      21             :   Real a_water;
      22             :   Real b_water;
      23             :   Real c_water;
      24             :   Real d_water;
      25             :   Real a_neutral;
      26             :   Real b_neutral;
      27             :   Real c_neutral;
      28             :   Real d_neutral;
      29             : 
      30             :   DebyeHuckelParameters()
      31        1209 :     : A(0.5092),
      32        1209 :       B(0.3283),
      33        1209 :       Bdot(0.035),
      34        1209 :       a_water(1.45397),
      35        1209 :       b_water(0.022357),
      36        1209 :       c_water(0.0093804),
      37        1209 :       d_water(-0.0005262),
      38        1209 :       a_neutral(0.1127),
      39        1209 :       b_neutral(-0.01049),
      40        1209 :       c_neutral(0.001545),
      41        1209 :       d_neutral(0.0)
      42             :   {
      43             :   }
      44             : 
      45             :   bool operator==(const DebyeHuckelParameters & rhs) const
      46             :   {
      47             :     return (A == rhs.A) && (B == rhs.B) && (Bdot == rhs.Bdot) && (a_water == rhs.a_water) &&
      48             :            (b_water == rhs.b_water) && (c_water == rhs.c_water) && (d_water == rhs.d_water) &&
      49             :            (a_neutral == rhs.a_neutral) && (b_neutral == rhs.b_neutral) &&
      50             :            (c_neutral == rhs.c_neutral) && (d_neutral == rhs.d_neutral);
      51             :   };
      52             : };
      53             : 
      54             : /**
      55             :  * Computes activity coefficients for non-minerals and non-gases (since these species do not have
      56             :  * activity coefficients). Also computes the activity of water.  Uses a Debye-Huckel model
      57             :  */
      58             : class GeochemistryActivityCoefficientsDebyeHuckel : public GeochemistryActivityCoefficients
      59             : {
      60             : public:
      61             :   /**
      62             :    * @param method Method used by this class to compute activity coefficients and activity of water
      63             :    * @param is_calculator Calculates ionic strengths
      64             :    * @param db Original geochemistry database: used to find the temperature interpolation type,
      65             :    * Debye-Huckel params, etc
      66             :    */
      67             :   GeochemistryActivityCoefficientsDebyeHuckel(const GeochemistryIonicStrength & is_calculator,
      68             :                                               const GeochemicalDatabaseReader & db);
      69             : 
      70             :   void setInternalParameters(Real temperature,
      71             :                              const ModelGeochemicalDatabase & mgd,
      72             :                              const std::vector<Real> & basis_species_molality,
      73             :                              const std::vector<Real> & eqm_species_molality,
      74             :                              const std::vector<Real> & kin_species_molality) override;
      75             : 
      76             :   Real waterActivity() const override;
      77             : 
      78             :   void buildActivityCoefficients(const ModelGeochemicalDatabase & mgd,
      79             :                                  std::vector<Real> & basis_activity_coef,
      80             :                                  std::vector<Real> & eqm_activity_coef) const override;
      81             : 
      82             :   /**
      83             :    * @return the Debye-Huckel parameters
      84             :    */
      85             :   const DebyeHuckelParameters & getDebyeHuckel() const;
      86             : 
      87             :   /// Return the current value of ionic strength
      88             :   Real getIonicStrength() const;
      89             : 
      90             :   /// Return the current value of stoichiometric ionic strength
      91             :   Real getStoichiometricIonicStrength() const;
      92             : 
      93             : private:
      94             :   /// number of temperature points in the database file
      95             :   const unsigned _numT;
      96             : 
      97             :   /// Debye-Huckel parameters found in the database
      98             :   const GeochemistryDebyeHuckel _database_dh_params;
      99             : 
     100             :   /// Debye-Huckel parameters found in the database for computing the water activities
     101             :   const GeochemistryNeutralSpeciesActivity _database_dh_water;
     102             : 
     103             :   /// Debye-Huckel parameters found in the database for computing the neutral (CO2) activities
     104             :   const GeochemistryNeutralSpeciesActivity _database_dh_neutral;
     105             : 
     106             :   /// ionic-strength calculator
     107             :   const GeochemistryIonicStrength & _is_calculator;
     108             : 
     109             :   /// current value of ionic strength
     110             :   Real _ionic_strength;
     111             : 
     112             :   /// current value of sqrt(ionic strength)
     113             :   Real _sqrt_ionic_strength;
     114             : 
     115             :   /// current value of stoichiometric ionic strength
     116             :   Real _stoichiometric_ionic_strength;
     117             : 
     118             :   /// number of basis species
     119             :   unsigned _num_basis;
     120             : 
     121             :   /// number of equilibrium species
     122             :   unsigned _num_eqm;
     123             : 
     124             :   /// Debye-Huckel parameters
     125             :   DebyeHuckelParameters _dh;
     126             : 
     127             :   /// Interpolator object for the Debye-Huckel parameter A
     128             :   EquilibriumConstantInterpolator _interp_A;
     129             : 
     130             :   /// Interpolator object for the Debye-Huckel parameter B
     131             :   EquilibriumConstantInterpolator _interp_B;
     132             : 
     133             :   /// Interpolator object for the Debye-Huckel parameter Bdot
     134             :   EquilibriumConstantInterpolator _interp_Bdot;
     135             : 
     136             :   /// Interpolator object for the Debye-Huckel parameter a_water
     137             :   EquilibriumConstantInterpolator _interp_a_water;
     138             : 
     139             :   /// Interpolator object for the Debye-Huckel parameter b_water
     140             :   EquilibriumConstantInterpolator _interp_b_water;
     141             : 
     142             :   /// Interpolator object for the Debye-Huckel parameter c_water
     143             :   EquilibriumConstantInterpolator _interp_c_water;
     144             : 
     145             :   /// Interpolator object for the Debye-Huckel parameter d_water
     146             :   EquilibriumConstantInterpolator _interp_d_water;
     147             : 
     148             :   /// Interpolator object for the Debye-Huckel parameter a_neutral
     149             :   EquilibriumConstantInterpolator _interp_a_neutral;
     150             : 
     151             :   /// Interpolator object for the Debye-Huckel parameter b_neutral
     152             :   EquilibriumConstantInterpolator _interp_b_neutral;
     153             : 
     154             :   /// Interpolator object for the Debye-Huckel parameter c_neutral
     155             :   EquilibriumConstantInterpolator _interp_c_neutral;
     156             : 
     157             :   /// Interpolator object for the Debye-Huckel parameter d_neutral
     158             :   EquilibriumConstantInterpolator _interp_d_neutral;
     159             : };