GeochemistryActivityCoefficientsDebyeHuckel.h

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//* This file is part of the MOOSE framework
//* https://mooseframework.inl.gov
//*
//* All rights reserved, see COPYRIGHT for full restrictions
//* https://github.com/idaholab/moose/blob/master/COPYRIGHT
//*
//* Licensed under LGPL 2.1, please see LICENSE for details
//* https://www.gnu.org/licenses/lgpl-2.1.html
 
#pragma once
 
#include "GeochemistryActivityCoefficients.h"
#include "GeochemistryIonicStrength.h"
#include "EquilibriumConstantInterpolator.h"
 
struct DebyeHuckelParameters
{
  Real A;
  Real B;
  Real Bdot;
  Real a_water;
  Real b_water;
  Real c_water;
  Real d_water;
  Real a_neutral;
  Real b_neutral;
  Real c_neutral;
  Real d_neutral;
 
  DebyeHuckelParameters()
    : A(0.5092),
      B(0.3283),
      Bdot(0.035),
      a_water(1.45397),
      b_water(0.022357),
      c_water(0.0093804),
      d_water(-0.0005262),
      a_neutral(0.1127),
      b_neutral(-0.01049),
      c_neutral(0.001545),
      d_neutral(0.0)
  {
  }
 
  bool operator==(const DebyeHuckelParameters & rhs) const
  {
    return (A == rhs.A) && (B == rhs.B) && (Bdot == rhs.Bdot) && (a_water == rhs.a_water) &&
           (b_water == rhs.b_water) && (c_water == rhs.c_water) && (d_water == rhs.d_water) &&
           (a_neutral == rhs.a_neutral) && (b_neutral == rhs.b_neutral) &&
           (c_neutral == rhs.c_neutral) && (d_neutral == rhs.d_neutral);
  };
};
 
class GeochemistryActivityCoefficientsDebyeHuckel : public GeochemistryActivityCoefficients
{
public:
  GeochemistryActivityCoefficientsDebyeHuckel(const GeochemistryIonicStrength & is_calculator,
                                              const GeochemicalDatabaseReader & db);
 
  void setInternalParameters(Real temperature,
                             const ModelGeochemicalDatabase & mgd,
                             const std::vector<Real> & basis_species_molality,
                             const std::vector<Real> & eqm_species_molality,
                             const std::vector<Real> & kin_species_molality) override;
 
  Real waterActivity() const override;
 
  void buildActivityCoefficients(const ModelGeochemicalDatabase & mgd,
                                 std::vector<Real> & basis_activity_coef,
                                 std::vector<Real> & eqm_activity_coef) const override;
 
  const DebyeHuckelParameters & getDebyeHuckel() const;
 
  Real getIonicStrength() const;
 
  Real getStoichiometricIonicStrength() const;
 
private:
  const unsigned _numT;
 
  const GeochemistryDebyeHuckel _database_dh_params;
 
  const GeochemistryNeutralSpeciesActivity _database_dh_water;
 
  const GeochemistryNeutralSpeciesActivity _database_dh_neutral;
 
  const GeochemistryIonicStrength & _is_calculator;
 
  Real _ionic_strength;
 
  Real _sqrt_ionic_strength;
 
  Real _stoichiometric_ionic_strength;
 
  unsigned _num_basis;
 
  unsigned _num_eqm;
 
  DebyeHuckelParameters _dh;
 
  EquilibriumConstantInterpolator _interp_A;
 
  EquilibriumConstantInterpolator _interp_B;
 
  EquilibriumConstantInterpolator _interp_Bdot;
 
  EquilibriumConstantInterpolator _interp_a_water;
 
  EquilibriumConstantInterpolator _interp_b_water;
 
  EquilibriumConstantInterpolator _interp_c_water;
 
  EquilibriumConstantInterpolator _interp_d_water;
 
  EquilibriumConstantInterpolator _interp_a_neutral;
 
  EquilibriumConstantInterpolator _interp_b_neutral;
 
  EquilibriumConstantInterpolator _interp_c_neutral;
 
  EquilibriumConstantInterpolator _interp_d_neutral;
};