This class defines a simple Tafel kinetic model. More...

#include <tafel_kinetics.h>

Inheritance diagram for FuelCellShop::Kinetics::TafelKinetics:

Collaboration diagram for FuelCellShop::Kinetics::TafelKinetics:

Public Member Functions
Constructor, destructor and initialization
	TafelKinetics ()
	Constructor. More...

	TafelKinetics (const bool)
	Constructor for PROTOTYPE. More...

	~TafelKinetics ()
	Destructor. More...

virtual void	declare_parameters (ParameterHandler &param) const
	Declare parameters for a parameter file. More...

virtual void	initialize (ParameterHandler &param)
	Member function used to read in data and initialize the necessary data to compute the coefficients. More...

Computational Methods
virtual void	current_density (std::vector< double > &)
	Member function that computes the current, at every quadrature point in the cell. More...

virtual void	derivative_current (std::map< VariableNames, std::vector< double > > &)
	Function to return the derivative of the current density w.r.t solution variables. More...

Public Member Functions inherited from FuelCellShop::Kinetics::BaseKinetics
virtual	~BaseKinetics ()
	Destructor. More...

virtual bool	has_coverage (const VariableNames &type)

void	set_electrolyte_potential (const SolutionVariable &phi)
	Set the electrolyte phase potential. More...

void	set_solid_potential (const SolutionVariable &phi)
	Set the solid phase potential. More...

void	set_temperature (const SolutionVariable &temperature)
	Set temperature. More...

void	set_reactant_concentrations (const std::vector< SolutionVariable > &conc_vec)
	Set reactant concentrations at the catalyst/electrolyte interface. More...

void	set_derivative_flags (const std::vector< VariableNames > &flags)
	Set the variables for which you would like to compute the derivaitives. More...

void	set_catalyst (FuelCellShop::Material::CatalystBase *cat_in)
	Set a pointer to the catalyst that will be used. More...

void	set_electrolyte (FuelCellShop::Material::PolymerElectrolyteBase *electrolyte_in)
	Member function used to set the electrolyte pointer to that used by the application. More...

virtual void	set_reaction_kinetics (const ReactionNames name)
	Member function used to specify the reaction for which the kinetic parameters are needed, for example for a Platinum catalyst, we can specify that we need the kinetic parameters for either the oxygen reduction reaction (ORR) or the hydrogen oxidation reaction (HOR) More...

void	set_p_t (const double &P_Tot)
	Set the total gas pressure [`Pascals`] in the cell. More...

ReactionNames	get_reaction_name () const
	Returns the name of the reaction that this kinetics class is using. More...

FuelCellShop::Material::CatalystBase *	get_cat () const
	Function to get pointer to catalyst class. More...

virtual void	compute_coverages (const std::string &name_species, std::vector< double > &coverage) const
	Used to return the coverage of the intermediate species if they are computed. More...

virtual void	OH_coverage (std::vector< double > &) const
	Used to return the coverage of the intermediate species if they are computed. More...

virtual void	O_coverage (std::vector< double > &) const
	Used to return the coverage of the intermediate species if they are computed. More...

Static Public Attributes
Instance Delivery (Public variables)
static const std::string	concrete_name
	Concrete name used for objects of this class. More...

Instance Delivery
static TafelKinetics const *	PROTOTYPE
	Create prototype for the layer. More...

virtual boost::shared_ptr < FuelCellShop::Kinetics::BaseKinetics >	create_replica ()
	This member function is used to create an object of type gas diffusion layer. More...

Kinetics parameters
double	alpha_c
	Cathodic transfer coefficient. More...

std::map< VariableNames, double >	ref_conc
	Map of reference concentrations. More...

std::map< VariableNames, double >	gamma
	Map of reaction orders. More...

virtual void	init_kin_param ()
	Method used to initialize reference concentrations, reactions orders and cathodic transfer coefficient for the reaction, and number of quadrature points in the cell. More...

double	negative_concentration_correction (double concentration, double gamma, bool derivative=true) const
	If any of the oxygen concentrations are negative, make the ORR reaction negative. More...

Additional Inherited Members
Static Public Member Functions inherited from FuelCellShop::Kinetics::BaseKinetics
static void	declare_Kinetics_parameters (ParameterHandler &param)
	Function used to declare all the data necessary in the parameter files for all BaseKinetics children. More...

static boost::shared_ptr < FuelCellShop::Kinetics::BaseKinetics >	create_Kinetics (ParameterHandler &param, std::string kinetics_name)
	Function called in create_CatalystLayer and used to select the appropriate BaseKinetics type that will be used in the layer. More...

Protected Types inherited from FuelCellShop::Kinetics::BaseKinetics
typedef std::map< std::string, BaseKinetics * >	_mapFactory
	This object is used to store all objects of type BaseKinetics. More...

Protected Member Functions inherited from FuelCellShop::Kinetics::BaseKinetics
	BaseKinetics ()
	Constructor. More...

Static Protected Member Functions inherited from FuelCellShop::Kinetics::BaseKinetics
static _mapFactory *	get_mapFactory ()

Protected Attributes inherited from FuelCellShop::Kinetics::BaseKinetics
double	R
	Universal gas constant. More...

double	F
	Universal Farday's constant. More...

double	K
	Boltzmann constant. More...

double	p_total
	Total gas pressure [`Pascals`] in the cell for isobaric case. More...

std::map< VariableNames, SolutionVariable >	reactants_map
	Map of SolutionVariables storing a pointer to the solution vector storing the concentration of each one of the reactants implemented. More...

SolutionVariable	phi_m
	Struct storing a pointer to the solution vector for the electrolyte potential. More...

SolutionVariable	phi_s
	Struct stroing a pointer to the solution vector for the electronic/solid potential. More...

SolutionVariable	T
	Struct stroing a pointer to the solution vector for the temperature. More...

bool	kin_param_initialized
	Boolean variable to determine whether init_kin_param has been already called or not. More...

ReactionNames	name_reaction_kinetics
	Enumeration with the reaction name for which the class returns kinetic parameters. More...

std::vector< VariableNames >	derivative_flags
	Flags for derivatives: These flags are used to request derivatives which are computed using the derivative_current function. More...

unsigned int	n_quad
	Number of quadrature points in the cell. More...

FuelCellShop::Material::CatalystBase *	catalyst
	Pointer to the catalyst object that is created at the application level and passed to the kinetics class using the set_catalyst function. More...

FuelCellShop::Material::PolymerElectrolyteBase *	electrolyte
	Pointer to the electrolyte object created in the application that is used to calculate the properties of the electrolyte in the catalyst layer. More...

Detailed Description

This class defines a simple Tafel kinetic model.

The model is based on the following equation

$i = i_0 \left( \frac{c_R}{c^{ref}_R} \right)^\gamma exp \left[\frac{-\alpha_c RT}{nF} \left(\phi_s - \phi_m - E_0 \right)\right]$

where $ c_R $ and $c^{ref}_R$ are the reactant concentration and reference concentration respectively, $\gamma$ is the reaction order, $\alpha_c$ is the cathodic transfer coefficient (usually between .5 and 1 for elementary (single electron transfer) reactions), $\phi_s$ and $\phi_m$ are the solid and electrolyte potentials and $ E_0 $ is the open cell voltage for the electrochemical reaction.

In the parameter file there are no parameters to specify since the kinetics parameters are given by the catalyst used.

Usage Details:

Author: M. Moore, 2011-12; M. Bhaiya, 2012-13; M. Secanell, 2006-13; V. Zingan, 2012-2014

Constructor & Destructor Documentation

FuelCellShop::Kinetics::TafelKinetics::TafelKinetics ( )

Constructor.

FuelCellShop::Kinetics::TafelKinetics::TafelKinetics ( const bool )

Constructor for PROTOTYPE.

Warning: For internal use only

FuelCellShop::Kinetics::TafelKinetics::~TafelKinetics ( )

Destructor.

Member Function Documentation

virtual boost::shared_ptr<FuelCellShop::Kinetics::BaseKinetics > FuelCellShop::Kinetics::TafelKinetics::create_replica ( )

inlineprotectedvirtual

This member function is used to create an object of type gas diffusion layer.

Warning: This class MUST be redeclared in every child.

Reimplemented from FuelCellShop::Kinetics::BaseKinetics.

virtual void FuelCellShop::Kinetics::TafelKinetics::current_density ( std::vector< double > & )

virtual

Member function that computes the current, at every quadrature point in the cell.

Reimplemented from FuelCellShop::Kinetics::BaseKinetics.

virtual void FuelCellShop::Kinetics::TafelKinetics::declare_parameters ( ParameterHandler & param ) const

virtual

Declare parameters for a parameter file.

Remarks: This method current doesn't implement anything.

Reimplemented from FuelCellShop::Kinetics::BaseKinetics.

virtual void FuelCellShop::Kinetics::TafelKinetics::derivative_current ( std::map< VariableNames, std::vector< double > > & )

virtual

Function to return the derivative of the current density w.r.t solution variables.

It returns a map of vectors containing derivative w.r.t solution variables / design variables set using set_derivative_flags method. Each vector can be accessed by using Key of the map, which correpsonds to the VariableNames (solution/design variable). This method takes input map by reference, hence the map is needed to be created at application/equation level with default arguments and passed inside this method.

Reimplemented from FuelCellShop::Kinetics::BaseKinetics.

virtual void FuelCellShop::Kinetics::TafelKinetics::init_kin_param ( )

inlineprotectedvirtual

Method used to initialize reference concentrations, reactions orders and cathodic transfer coefficient for the reaction, and number of quadrature points in the cell.

Implements FuelCellShop::Kinetics::BaseKinetics.

virtual void FuelCellShop::Kinetics::TafelKinetics::initialize ( ParameterHandler & param )

virtual

Member function used to read in data and initialize the necessary data to compute the coefficients.

Remarks: This method currently doesn't implement anything.

Reimplemented from FuelCellShop::Kinetics::BaseKinetics.

double FuelCellShop::Kinetics::TafelKinetics::negative_concentration_correction	(	double	concentration,
		double	gamma,
		bool	derivative = `true`
	)		const

inlineprotected

If any of the oxygen concentrations are negative, make the ORR reaction negative.

Note: This is used to stabilize the code at low O2 concentrations

Member Data Documentation

double FuelCellShop::Kinetics::TafelKinetics::alpha_c

protected

Cathodic transfer coefficient.

const std::string FuelCellShop::Kinetics::TafelKinetics::concrete_name

static

Concrete name used for objects of this class.

This name is used when setting up the subsection where the data is stored in the input file.

The data will be stored under

* subsection concrete_name
*
* end
* 

std::map< VariableNames, double > FuelCellShop::Kinetics::TafelKinetics::gamma

protected

Map of reaction orders.

TafelKinetics const* FuelCellShop::Kinetics::TafelKinetics::PROTOTYPE

staticprotected

Create prototype for the layer.

std::map< VariableNames, double > FuelCellShop::Kinetics::TafelKinetics::ref_conc

protected

Map of reference concentrations.

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

tafel_kinetics.h

Public Member Functions

Static Public Attributes

Instance Delivery

Kinetics parameters

Additional Inherited Members

Detailed Description

Usage Details:

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation