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             : #include "AqueousEquilibriumRxnAux.h"
      11             : 
      12             : registerMooseObject("ChemicalReactionsApp", AqueousEquilibriumRxnAux);
      13             : 
      14             : InputParameters
      15        1746 : AqueousEquilibriumRxnAux::validParams()
      16             : {
      17        1746 :   InputParameters params = AuxKernel::validParams();
      18        3492 :   params.addCoupledVar("log_k", 0.0, "The equilibrium constant in dissociation form");
      19        3492 :   params.addRequiredParam<std::vector<Real>>("sto_v",
      20             :                                              "The stoichiometric coefficient of reactants");
      21        3492 :   params.addRequiredCoupledVar(
      22             :       "v", "The list of primary species participating in this equilibrium species");
      23        3492 :   params.addCoupledVar("gamma", 1.0, "Activity coefficient of this secondary equilibrium species");
      24        3492 :   params.addCoupledVar("gamma_v", 1.0, "Activity coefficients of coupled primary species");
      25        1746 :   params.addClassDescription("Concentration of secondary equilibrium species");
      26        1746 :   return params;
      27           0 : }
      28             : 
      29         946 : AqueousEquilibriumRxnAux::AqueousEquilibriumRxnAux(const InputParameters & parameters)
      30             :   : AuxKernel(parameters),
      31         946 :     _log_k(coupledValue("log_k")),
      32        1892 :     _sto_v(getParam<std::vector<Real>>("sto_v")),
      33         946 :     _gamma_eq(coupledValue("gamma")),
      34         946 :     _vals(coupledValues("v")),
      35        2838 :     _gamma_v(isCoupled("gamma_v")
      36         946 :                  ? coupledValues("gamma_v") // have value
      37        1884 :                  : std::vector<const VariableValue *>(coupledComponents("v"),
      38        3768 :                                                       &coupledValue("gamma_v"))) // default
      39             : {
      40        1892 :   const unsigned int n = coupledComponents("v");
      41             : 
      42             :   // Check that the correct number of stoichiometric coefficients have been provided
      43         946 :   if (_sto_v.size() != n)
      44           4 :     mooseError("The number of stoichiometric coefficients in sto_v is not equal to the number of "
      45             :                "coupled species in ",
      46           4 :                _name);
      47             : 
      48             :   // Check that the correct number of activity coefficients have been provided (if applicable)
      49        1884 :   if (isCoupled("gamma_v"))
      50           8 :     if (coupledComponents("gamma_v") != n)
      51           4 :       mooseError("The number of activity coefficients in gamma_v is not equal to the number of "
      52             :                  "coupled species in ",
      53           4 :                  _name);
      54         938 : }
      55             : 
      56             : Real
      57      514584 : AqueousEquilibriumRxnAux::computeValue()
      58             : {
      59             :   Real conc_product = 1.0;
      60             : 
      61     1290032 :   for (unsigned int i = 0; i < _vals.size(); ++i)
      62      775448 :     conc_product *= std::pow((*_gamma_v[i])[_qp] * (*_vals[i])[_qp], _sto_v[i]);
      63             : 
      64             :   mooseAssert(_gamma_eq[_qp] > 0.0, "Activity coefficient must be greater than zero");
      65      514584 :   return std::pow(10.0, _log_k[_qp]) * conc_product / _gamma_eq[_qp];
      66             : }