PorousFlowAqueousPreDisChemistry.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 "PorousFlowMaterialVectorBase.h"
 
class PorousFlowAqueousPreDisChemistry : public PorousFlowMaterialVectorBase
{
public:
  static InputParameters validParams();
 
  PorousFlowAqueousPreDisChemistry(const InputParameters & parameters);
 
protected:
  void initQpStatefulProperties() override;
  void computeQpProperties() override;
  Real stoichiometry(unsigned reaction_num, unsigned primary_num) const;
 
  virtual void computeQpReactionRates();
 
  void findZeroConcentration(unsigned & zero_conc_index, unsigned & zero_count) const;
 
  virtual void dQpReactionRate_dprimary(unsigned reaction_num, std::vector<Real> & drr) const;
 
  virtual Real dQpReactionRate_dT(unsigned reaction_num) const;
 
  Real rateConstantQp(unsigned reaction_num) const;
 
  const MaterialProperty<Real> & _porosity_old;
 
  const unsigned int _aq_ph;
 
  const MaterialProperty<std::vector<Real>> & _saturation;
 
  const MaterialProperty<Real> & _temperature;
 
  const MaterialProperty<std::vector<Real>> & _dtemperature_dvar;
 
  const unsigned int _num_primary;
 
  const unsigned int _num_reactions;
 
  const bool _equilibrium_constants_as_log10;
 
  const unsigned _num_equilibrium_constants;
 
  std::vector<const VariableValue *> _equilibrium_constants;
 
  const std::vector<Real> _primary_activity_coefficients;
 
  const std::vector<Real> _reactions;
 
  std::vector<unsigned int> _primary_var_num;
 
  std::vector<const VariableValue *> _primary;
 
  // Old values of the mineral species concentrations
  const MaterialProperty<std::vector<Real>> & _sec_conc_old;
 
  std::vector<Real> _mineral_sat;
 
  std::vector<bool> _bounded_rate;
 
  MaterialProperty<std::vector<Real>> & _reaction_rate;
 
  MaterialProperty<std::vector<std::vector<Real>>> & _dreaction_rate_dvar;
 
  const std::vector<Real> _r_area;
 
  const std::vector<Real> _molar_volume;
 
  const std::vector<Real> _ref_kconst;
 
  const std::vector<Real> _e_act;
 
  const Real _gas_const;
 
  const Real _one_over_ref_temp;
 
  const std::vector<Real> _theta_exponent;
 
  const std::vector<Real> _eta_exponent;
 
  std::vector<const VariableValue *> _initial_conc;
};