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 "EquilibriumConstantAux.h"
      11             : 
      12             : registerMooseObject("ChemicalReactionsApp", EquilibriumConstantAux);
      13             : 
      14             : InputParameters
      15         123 : EquilibriumConstantAux::validParams()
      16             : {
      17         123 :   InputParameters params = AuxKernel::validParams();
      18         246 :   params.addCoupledVar(
      19             :       "temperature", 298.15, "The temperature of the aqueous phase (K). Default is 298.15K");
      20         246 :   params.addRequiredParam<std::vector<Real>>(
      21             :       "temperature_points", "Temperature points where log(Keq) data is evaluated (K)");
      22         246 :   params.addRequiredParam<std::vector<Real>>(
      23             :       "logk_points", "log(Keq) data evaluated at each value of temperature_points");
      24         123 :   params.addClassDescription(
      25             :       "Equilibrium constant for a given equilibrium species (in form log10(Keq))");
      26         123 :   return params;
      27           0 : }
      28             : 
      29          66 : EquilibriumConstantAux::EquilibriumConstantAux(const InputParameters & parameters)
      30             :   : AuxKernel(parameters),
      31          66 :     _temperature(coupledValue("temperature")),
      32         132 :     _temperature_points(getParam<std::vector<Real>>("temperature_points")),
      33         198 :     _logk_points(getParam<std::vector<Real>>("logk_points"))
      34             : {
      35             :   // Check that the number of temperature_points and logk_points are equal
      36          66 :   if (_temperature_points.size() != _logk_points.size())
      37           0 :     mooseError("The number of temperature_points and logk_points must be equal in ", _name);
      38             : 
      39          66 :   if (_temperature_points.size() >= 5)
      40             :   {
      41             :     // If there at least 5 values, then use the Maier-Kelley fit
      42          44 :     _logk = std::make_unique<EquilibriumConstantFit>(_temperature_points, _logk_points);
      43          22 :     _logk->generate();
      44             :   }
      45          44 :   else if ((_temperature_points.size() >= 2) && (_temperature_points.size() <= 4))
      46             :   {
      47             :     // If between 2 and 4 values are provided, use a linear fit
      48          44 :     _linear_logk = std::make_unique<PolynomialFit>(_temperature_points, _logk_points, 1);
      49          22 :     _linear_logk->generate();
      50             :   }
      51          66 : }
      52             : 
      53             : Real
      54        6732 : EquilibriumConstantAux::computeValue()
      55             : {
      56        6732 :   if (_temperature_points.size() == 1)
      57        2244 :     return -_logk_points[0];
      58             : 
      59        4488 :   if (_temperature_points.size() > 5)
      60        2244 :     return -_logk->sample(_temperature[_qp]);
      61             : 
      62        2244 :   return -_linear_logk->sample(_temperature[_qp]);
      63             : }