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 "KineticDisPreRateAux.h"
      11             : 
      12             : registerMooseObject("ChemicalReactionsApp", KineticDisPreRateAux);
      13             : 
      14             : InputParameters
      15         577 : KineticDisPreRateAux::validParams()
      16             : {
      17         577 :   InputParameters params = AuxKernel::validParams();
      18        1154 :   params.addCoupledVar("log_k", 0.0, "The equilibrium constant of the dissolution reaction");
      19        1154 :   params.addRequiredParam<std::vector<Real>>("sto_v",
      20             :                                              "The stoichiometric coefficients of reactant species");
      21        1154 :   params.addParam<Real>("r_area", 0.1, "Specific reactive surface area in m^2/L solution");
      22        1154 :   params.addParam<Real>("ref_kconst", 6.456542e-8, "Kinetic rate constant in mol/m^2 s");
      23        1154 :   params.addParam<Real>("e_act", 2.91e4, "Activation energy, J/mol");
      24        1154 :   params.addParam<Real>("gas_const", 8.31434, "Gas constant, in J/mol K");
      25        1154 :   params.addParam<Real>("ref_temp", 298.15, "Reference temperature, K");
      26        1154 :   params.addCoupledVar("sys_temp", 298.15, "System temperature, K");
      27        1154 :   params.addCoupledVar("v", "The list of reactant species");
      28         577 :   params.addClassDescription("Kinetic rate of secondary kinetic species");
      29         577 :   return params;
      30           0 : }
      31             : 
      32         311 : KineticDisPreRateAux::KineticDisPreRateAux(const InputParameters & parameters)
      33             :   : AuxKernel(parameters),
      34         311 :     _log_k(coupledValue("log_k")),
      35         622 :     _r_area(getParam<Real>("r_area")),
      36         622 :     _ref_kconst(getParam<Real>("ref_kconst")),
      37         622 :     _e_act(getParam<Real>("e_act")),
      38         622 :     _gas_const(getParam<Real>("gas_const")),
      39         622 :     _ref_temp(getParam<Real>("ref_temp")),
      40         311 :     _sys_temp(coupledValue("sys_temp")),
      41         622 :     _sto_v(getParam<std::vector<Real>>("sto_v")),
      42         933 :     _vals(coupledValues("v"))
      43             : {
      44             :   // Check that the number of stoichiometric coefficients is equal to the number
      45             :   // of reactant species
      46         311 :   if (_sto_v.size() != coupledComponents("v"))
      47           2 :     mooseError(
      48             :         "The number of stoichiometric coefficients in sto_v is not equal to the number of reactant "
      49             :         "species in ",
      50           2 :         _name);
      51         309 : }
      52             : 
      53             : Real
      54      361648 : KineticDisPreRateAux::computeValue()
      55             : {
      56             :   const Real kconst =
      57      361648 :       _ref_kconst * std::exp(_e_act * (1.0 / _ref_temp - 1.0 / _sys_temp[_qp]) / _gas_const);
      58             :   Real omega = 1.0;
      59             : 
      60      361648 :   if (_vals.size() > 0)
      61             :   {
      62     1096160 :     for (unsigned int i = 0; i < _vals.size(); ++i)
      63             :     {
      64      734512 :       if ((*_vals[i])[_qp] < 0.0)
      65       11610 :         omega *= 0.0;
      66             :       else
      67      722902 :         omega *= std::pow((*_vals[i])[_qp], _sto_v[i]);
      68             :     }
      69             :   }
      70             : 
      71      361648 :   const Real saturation_SI = omega / std::pow(10.0, _log_k[_qp]);
      72      723296 :   Real kinetic_rate = _r_area * kconst * (1.0 - saturation_SI);
      73             : 
      74      361648 :   if (std::abs(kinetic_rate) <= 1.0e-12)
      75             :     kinetic_rate = 0.0;
      76             : 
      77      361648 :   return -kinetic_rate;
      78             : }