Time derivative of primary species in given equilibrium species. More...

#include <CoupledBEEquilibriumSub.h>

Inheritance diagram for CoupledBEEquilibriumSub:

Public Member Functions
	CoupledBEEquilibriumSub (const InputParameters &parameters)

Protected Member Functions
virtual Real	computeQpResidual () override

virtual Real	computeQpJacobian () override

virtual Real	computeQpOffDiagJacobian (unsigned int jvar) override

Private Attributes
const Real	_weight
	Weight of the equilibrium species in the total primary species. More...

const VariableValue &	_log_k
	Equilibrium constant for the equilibrium species. More...

const Real	_sto_u
	Stoichiometric coefficient of the primary species in the equilibrium species. More...

const std::vector< Real >	_sto_v
	Stoichiometric coefficients of the coupled primary species in the equilibrium species. More...

const VariableValue &	_gamma_u
	Activity coefficient of primary species in the equilibrium species. More...

const VariableValue &	_gamma_u_old
	Old activity coefficient of primary species in the equilibrium species. More...

std::vector< const VariableValue * >	_gamma_v
	Activity coefficients of coupled primary species in the equilibrium species. More...

std::vector< const VariableValue * >	_gamma_v_old
	Old activity coefficients of coupled primary species in the equilibrium species. More...

const VariableValue &	_gamma_eq
	Activity coefficient of equilibrium species. More...

const VariableValue &	_gamma_eq_old
	Old activity coefficient of equilibrium species. More...

const MaterialProperty< Real > &	_porosity
	Porosity. More...

std::vector< unsigned int >	_vars
	Coupled primary species variable numbers. More...

std::vector< const VariableValue * >	_v_vals
	Coupled primary species concentrations. More...

std::vector< const VariableValue * >	_v_vals_old
	Old values of coupled primary species concentrations. More...

const VariableValue &	_u_old
	Old value of the primary species concentration. More...

Detailed Description

Time derivative of primary species in given equilibrium species.

Definition at line 22 of file CoupledBEEquilibriumSub.h.

Constructor & Destructor Documentation

◆ CoupledBEEquilibriumSub()

CoupledBEEquilibriumSub::CoupledBEEquilibriumSub ( const InputParameters & parameters )

Definition at line 37 of file CoupledBEEquilibriumSub.C.

   : TimeDerivative(parameters),
     _weight(getParam<Real>("weight")),
     _log_k(coupledValue("log_k")),
     _sto_u(getParam<Real>("sto_u")),
     _sto_v(getParam<std::vector<Real>>("sto_v")),
     _gamma_u(coupledValue("gamma_u")),
     _gamma_u_old(coupledValueOld("gamma_u")),
     _gamma_eq(coupledValue("gamma_eq")),
     _gamma_eq_old(coupledValueOld("gamma_eq")),
     _porosity(getMaterialProperty<Real>("porosity")),
     _u_old(valueOld())
 {
   const unsigned int n = coupledComponents("v");
  
   // Check that the correct number of coupled values 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);
  
   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);
  
   _vars.resize(n);
   _v_vals.resize(n);
   _v_vals_old.resize(n);
   _gamma_v.resize(n);
   _gamma_v_old.resize(n);
  
   for (unsigned int i = 0; i < _vars.size(); ++i)
   {
     _vars[i] = coupled("v", i);
     _v_vals[i] = &coupledValue("v", i);
     _v_vals_old[i] = &coupledValueOld("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"));
     _gamma_v_old[i] =
         (isCoupled("gamma_v") ? &coupledValueOld("gamma_v", i) : &coupledValue("gamma_v"));
   }
 }

Member Function Documentation

◆ computeQpJacobian()

Real CoupledBEEquilibriumSub::computeQpJacobian ( )

overrideprotectedvirtual

Definition at line 104 of file CoupledBEEquilibriumSub.C.

 {
   Real val_new = std::pow(10.0, _log_k[_qp]) * _sto_u * _gamma_u[_qp] *
                  std::pow(_gamma_u[_qp] * _u[_qp], _sto_u - 1.0) * _phi[_j][_qp] / _gamma_eq[_qp];
  
   for (unsigned int i = 0; i < _vars.size(); ++i)
     val_new *= std::pow((*_gamma_v[i])[_qp] * (*_v_vals[i])[_qp], _sto_v[i]);
  
   return _porosity[_qp] * _test[_i][_qp] * _weight * val_new / _dt;
 }

◆ computeQpOffDiagJacobian()

Real CoupledBEEquilibriumSub::computeQpOffDiagJacobian ( unsigned int jvar )

overrideprotectedvirtual

Definition at line 116 of file CoupledBEEquilibriumSub.C.

 {
   // If no coupled species, return 0
   if (_v_vals.size() == 0)
     return 0.0;
  
   // If jvar is not one of the coupled species, return 0
   if (std::find(_vars.begin(), _vars.end(), jvar) == _vars.end())
     return 0.0;
  
   Real val_new =
       std::pow(10.0, _log_k[_qp]) * std::pow(_gamma_u[_qp] * _u[_qp], _sto_u) / _gamma_eq[_qp];
  
   for (unsigned int i = 0; i < _vars.size(); ++i)
   {
     if (jvar == _vars[i])
       val_new *= _sto_v[i] * (*_gamma_v[i])[_qp] *
                  std::pow((*_gamma_v[i])[_qp] * (*_v_vals[i])[_qp], _sto_v[i] - 1.0) *
                  _phi[_j][_qp];
     else
       val_new *= std::pow((*_gamma_v[i])[_qp] * (*_v_vals[i])[_qp], _sto_v[i]);
   }
  
   return _porosity[_qp] * _test[_i][_qp] * _weight * val_new / _dt;
 }

◆ computeQpResidual()

Real CoupledBEEquilibriumSub::computeQpResidual ( )

overrideprotectedvirtual

Definition at line 83 of file CoupledBEEquilibriumSub.C.

 {
   mooseAssert(_gamma_eq[_qp] > 0.0, "Activity coefficient must be greater than zero");
  
   // Contribution due to primary species that this kernel acts on
   Real val_new =
       std::pow(10.0, _log_k[_qp]) * std::pow(_gamma_u[_qp] * _u[_qp], _sto_u) / _gamma_eq[_qp];
   Real val_old = std::pow(10.0, _log_k[_qp]) * std::pow(_gamma_u_old[_qp] * _u_old[_qp], _sto_u) /
                  _gamma_eq_old[_qp];
  
   // Contribution due to coupled primary species
   for (unsigned int i = 0; i < _vars.size(); ++i)
   {
     val_new *= std::pow((*_gamma_v[i])[_qp] * (*_v_vals[i])[_qp], _sto_v[i]);
     val_old *= std::pow((*_gamma_v_old[i])[_qp] * (*_v_vals_old[i])[_qp], _sto_v[i]);
   }
  
   return _porosity[_qp] * _weight * _test[_i][_qp] * (val_new - val_old) / _dt;
 }

Member Data Documentation

◆ _gamma_eq

const VariableValue& CoupledBEEquilibriumSub::_gamma_eq

private

Activity coefficient of equilibrium species.

Definition at line 50 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), and computeQpResidual().

◆ _gamma_eq_old

const VariableValue& CoupledBEEquilibriumSub::_gamma_eq_old

private

Old activity coefficient of equilibrium species.

Definition at line 52 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpResidual().

◆ _gamma_u

const VariableValue& CoupledBEEquilibriumSub::_gamma_u

private

Activity coefficient of primary species in the equilibrium species.

Definition at line 42 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), and computeQpResidual().

◆ _gamma_u_old

const VariableValue& CoupledBEEquilibriumSub::_gamma_u_old

private

Old activity coefficient of primary species in the equilibrium species.

Definition at line 44 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpResidual().

◆ _gamma_v

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

private

Activity coefficients of coupled primary species in the equilibrium species.

Definition at line 46 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), computeQpResidual(), and CoupledBEEquilibriumSub().

◆ _gamma_v_old

std::vector<const VariableValue *> CoupledBEEquilibriumSub::_gamma_v_old

private

Old activity coefficients of coupled primary species in the equilibrium species.

Definition at line 48 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpResidual(), and CoupledBEEquilibriumSub().

◆ _log_k

const VariableValue& CoupledBEEquilibriumSub::_log_k

private

Equilibrium constant for the equilibrium species.

Definition at line 36 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), and computeQpResidual().

◆ _porosity

const MaterialProperty<Real>& CoupledBEEquilibriumSub::_porosity

private

Porosity.

Definition at line 54 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), and computeQpResidual().

◆ _sto_u

const Real CoupledBEEquilibriumSub::_sto_u

private

Stoichiometric coefficient of the primary species in the equilibrium species.

Definition at line 38 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), and computeQpResidual().

◆ _sto_v

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

private

Stoichiometric coefficients of the coupled primary species in the equilibrium species.

Definition at line 40 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), computeQpResidual(), and CoupledBEEquilibriumSub().

◆ _u_old

const VariableValue& CoupledBEEquilibriumSub::_u_old

private

Old value of the primary species concentration.

Definition at line 62 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpResidual().

◆ _v_vals

std::vector<const VariableValue *> CoupledBEEquilibriumSub::_v_vals

private

Coupled primary species concentrations.

Definition at line 58 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), computeQpResidual(), and CoupledBEEquilibriumSub().

◆ _v_vals_old

std::vector<const VariableValue *> CoupledBEEquilibriumSub::_v_vals_old

private

Old values of coupled primary species concentrations.

Definition at line 60 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpResidual(), and CoupledBEEquilibriumSub().

◆ _vars

std::vector<unsigned int> CoupledBEEquilibriumSub::_vars

private

Coupled primary species variable numbers.

Definition at line 56 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), computeQpResidual(), and CoupledBEEquilibriumSub().

◆ _weight

const Real CoupledBEEquilibriumSub::_weight

private

Weight of the equilibrium species in the total primary species.

Definition at line 34 of file CoupledBEEquilibriumSub.h.

Referenced by computeQpJacobian(), computeQpOffDiagJacobian(), and computeQpResidual().

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

chemical_reactions/include/kernels/CoupledBEEquilibriumSub.h
chemical_reactions/src/kernels/CoupledBEEquilibriumSub.C

Public Member Functions

Protected Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ CoupledBEEquilibriumSub()

Member Function Documentation

◆ computeQpJacobian()

◆ computeQpOffDiagJacobian()

◆ computeQpResidual()

Member Data Documentation

◆ _gamma_eq

◆ _gamma_eq_old

◆ _gamma_u

◆ _gamma_u_old

◆ _gamma_v

◆ _gamma_v_old

◆ _log_k

◆ _porosity

◆ _sto_u

◆ _sto_v

◆ _u_old

◆ _v_vals

◆ _v_vals_old

◆ _vars

◆ _weight