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;
};