KineticDisPreRateAux Class Reference

Calculate the kinetic mineral species kinetic rate according to transient state theory rate law. More...

#include <KineticDisPreRateAux.h>

Inheritance diagram for KineticDisPreRateAux:

Public Member Functions
	KineticDisPreRateAux (const InputParameters &parameters)
virtual	~KineticDisPreRateAux ()

Protected Member Functions
virtual Real	computeValue () override

Protected Attributes
const VariableValue &	_log_k
	Equilibrium constant at reference temperature. More...
const Real	_r_area
	Specific reactive surface area, m^2/L solution. More...
const Real	_ref_kconst
	Reference kinetic rate constant. More...
const Real	_e_act
	Activation energy. More...
const Real	_gas_const
	Gas constant, 8.314 J/mol/K. More...
const Real	_ref_temp
	Reference temperature. More...
const VariableValue &	_sys_temp
	Actual system temperature. More...
const std::vector< Real >	_sto_v
	Stoichiometric coefficients for involved primary species. More...
std::vector< const VariableValue * >	_vals
	Coupled primary species concentrations. More...

Detailed Description

Calculate the kinetic mineral species kinetic rate according to transient state theory rate law.

Definition at line 23 of file KineticDisPreRateAux.h.

Constructor & Destructor Documentation

KineticDisPreRateAux()

KineticDisPreRateAux::KineticDisPreRateAux

(

const InputParameters &

parameters

)

Definition at line 33 of file KineticDisPreRateAux.C.

  : AuxKernel(parameters),
    _log_k(coupledValue("log_k")),
    _r_area(getParam<Real>("r_area")),
    _ref_kconst(getParam<Real>("ref_kconst")),
    _e_act(getParam<Real>("e_act")),
    _gas_const(getParam<Real>("gas_const")),
    _ref_temp(getParam<Real>("ref_temp")),
    _sys_temp(coupledValue("sys_temp")),
    _sto_v(getParam<std::vector<Real>>("sto_v"))
{
  const unsigned int n = coupledComponents("v");
 
  // Check that the number of stoichiometric coefficients is equal to the number
  // of reactant species
  if (_sto_v.size() != n)
    mooseError(
        "The number of stoichiometric coefficients in sto_v is not equal to the number of reactant "
        "species in ",
        _name);
 
  _vals.resize(n);
  for (unsigned int i = 0; i < n; ++i)
    _vals[i] = &coupledValue("v", i);
}

~KineticDisPreRateAux()

virtual KineticDisPreRateAux::~KineticDisPreRateAux ( )

inlinevirtual

Definition at line 28 of file KineticDisPreRateAux.h.

{}

Member Function Documentation

computeValue()

Real KineticDisPreRateAux::computeValue ( )

overrideprotectedvirtual

Reimplemented in KineticDisPreConcAux.

Definition at line 60 of file KineticDisPreRateAux.C.

{
  const Real kconst =
      _ref_kconst * std::exp(_e_act * (1.0 / _ref_temp - 1.0 / _sys_temp[_qp]) / _gas_const);
  Real omega = 1.0;
 
  if (_vals.size() > 0)
  {
    for (unsigned int i = 0; i < _vals.size(); ++i)
    {
      if ((*_vals[i])[_qp] < 0.0)
        omega *= 0.0;
      else
        omega *= std::pow((*_vals[i])[_qp], _sto_v[i]);
    }
  }
 
  const Real saturation_SI = omega / std::pow(10.0, _log_k[_qp]);
  Real kinetic_rate = _r_area * kconst * (1.0 - saturation_SI);
 
  if (std::abs(kinetic_rate) <= 1.0e-12)
    kinetic_rate = 0.0;
 
  return -kinetic_rate;
}

Referenced by KineticDisPreConcAux::computeValue().

Member Data Documentation

_e_act

const Real KineticDisPreRateAux::_e_act

protected

Activation energy.

Definition at line 40 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_gas_const

const Real KineticDisPreRateAux::_gas_const

protected

Gas constant, 8.314 J/mol/K.

Definition at line 42 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_log_k

const VariableValue& KineticDisPreRateAux::_log_k

protected

Equilibrium constant at reference temperature.

Definition at line 34 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_r_area

const Real KineticDisPreRateAux::_r_area

protected

Specific reactive surface area, m^2/L solution.

Definition at line 36 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_ref_kconst

const Real KineticDisPreRateAux::_ref_kconst

protected

Reference kinetic rate constant.

Definition at line 38 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_ref_temp

const Real KineticDisPreRateAux::_ref_temp

protected

Reference temperature.

Definition at line 44 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_sto_v

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

protected

Stoichiometric coefficients for involved primary species.

Definition at line 48 of file KineticDisPreRateAux.h.

Referenced by computeValue(), and KineticDisPreRateAux().

_sys_temp

const VariableValue& KineticDisPreRateAux::_sys_temp

protected

Actual system temperature.

Definition at line 46 of file KineticDisPreRateAux.h.

Referenced by computeValue().

_vals

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

protected

Coupled primary species concentrations.

Definition at line 50 of file KineticDisPreRateAux.h.

Referenced by computeValue(), and KineticDisPreRateAux().

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

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