AqueousEquilibriumRxnAux Class Reference

Calculates equilibrium species concentration according to the mass action law. More...

#include <AqueousEquilibriumRxnAux.h>

Inheritance diagram for AqueousEquilibriumRxnAux:

Public Member Functions
	AqueousEquilibriumRxnAux (const InputParameters &parameters)

Protected Member Functions
virtual Real	computeValue () override

Protected Attributes
const VariableValue &	_log_k
	Equilibrium constant. More...
const std::vector< Real >	_sto_v
	Stoichiometric coefficients of coupled primary species. More...
std::vector< const VariableValue * >	_vals
	Coupled primary species. More...
std::vector< const VariableValue * >	_gamma_v
	Activity coefficients of coupled primary species. More...
const VariableValue &	_gamma_eq
	Activity coefficient of equilibrium species. More...

Detailed Description

Calculates equilibrium species concentration according to the mass action law.

Definition at line 22 of file AqueousEquilibriumRxnAux.h.

Constructor & Destructor Documentation

AqueousEquilibriumRxnAux()

AqueousEquilibriumRxnAux::AqueousEquilibriumRxnAux

(

const InputParameters &

parameters

)

Definition at line 30 of file AqueousEquilibriumRxnAux.C.

  : AuxKernel(parameters),
    _log_k(coupledValue("log_k")),
    _sto_v(getParam<std::vector<Real>>("sto_v")),
    _gamma_eq(coupledValue("gamma"))
{
  const unsigned int n = coupledComponents("v");
 
  // Check that the correct number of stoichiometric coefficients have been provided
  if (_sto_v.size() != n)
    mooseError("The number of stoichiometric coefficients in sto_v is not equal to the number of "
               "coupled species in ",
               _name);
 
  // Check that the correct number of activity coefficients have been provided (if applicable)
  if (isCoupled("gamma_v"))
    if (coupledComponents("gamma_v") != n)
      mooseError("The number of activity coefficients in gamma_v is not equal to the number of "
                 "coupled species in ",
                 _name);
 
  _vals.resize(n);
  _gamma_v.resize(n);
 
  for (unsigned int i = 0; i < n; ++i)
  {
    _vals[i] = &coupledValue("v", i);
    // If gamma_v has been supplied, use those values, but if not, use the default value
    _gamma_v[i] = (isCoupled("gamma_v") ? &coupledValue("gamma_v", i) : &coupledValue("gamma_v"));
  }
}

Member Function Documentation

computeValue()

Real AqueousEquilibriumRxnAux::computeValue ( )

overrideprotectedvirtual

Definition at line 63 of file AqueousEquilibriumRxnAux.C.

{
  Real conc_product = 1.0;
 
  for (unsigned int i = 0; i < _vals.size(); ++i)
    conc_product *= std::pow((*_gamma_v[i])[_qp] * (*_vals[i])[_qp], _sto_v[i]);
 
  mooseAssert(_gamma_eq[_qp] > 0.0, "Activity coefficient must be greater than zero");
  return std::pow(10.0, _log_k[_qp]) * conc_product / _gamma_eq[_qp];
}

Member Data Documentation

_gamma_eq

const VariableValue& AqueousEquilibriumRxnAux::_gamma_eq

protected

Activity coefficient of equilibrium species.

Definition at line 39 of file AqueousEquilibriumRxnAux.h.

Referenced by computeValue().

_gamma_v

std::vector<const VariableValue *> AqueousEquilibriumRxnAux::_gamma_v

protected

Activity coefficients of coupled primary species.

Definition at line 37 of file AqueousEquilibriumRxnAux.h.

Referenced by AqueousEquilibriumRxnAux(), and computeValue().

_log_k

const VariableValue& AqueousEquilibriumRxnAux::_log_k

protected

Equilibrium constant.

Definition at line 31 of file AqueousEquilibriumRxnAux.h.

Referenced by computeValue().

_sto_v

const std::vector<Real> AqueousEquilibriumRxnAux::_sto_v

protected

Stoichiometric coefficients of coupled primary species.

Definition at line 33 of file AqueousEquilibriumRxnAux.h.

Referenced by AqueousEquilibriumRxnAux(), and computeValue().

_vals

std::vector<const VariableValue *> AqueousEquilibriumRxnAux::_vals

protected

Coupled primary species.

Definition at line 35 of file AqueousEquilibriumRxnAux.h.

Referenced by AqueousEquilibriumRxnAux(), and computeValue().

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The documentation for this class was generated from the following files:

• chemical_reactions/include/auxkernels/AqueousEquilibriumRxnAux.h
• chemical_reactions/src/auxkernels/AqueousEquilibriumRxnAux.C