Virtual class used to provide the interface for all kinetic/reaction children. More...

#include <base_kinetics.h>

Inheritance diagram for FuelCellShop::Kinetics::BaseKinetics:

Collaboration diagram for FuelCellShop::Kinetics::BaseKinetics:

Public Member Functions
Initalization
void	set_electrolyte_potential (const SolutionVariable &phi)
	Set the electrolyte phase potential.

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

void	set_temperature (const SolutionVariable &temperature)
	Set temperature.

void	set_reactant_concentrations (const std::vector< SolutionVariable > &conc_vec)
	Set reactant concentrations.

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

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

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

virtual void	set_reaction_kinetics (const std::string &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)

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

Information and accessors
std::string	get_reaction_name () const
	Returns the name of the reaction that this kinetics class is using.

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

virtual void	current_density (std::vector< double > &)
	Function to return the value of the current [`A/cm^2`].

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

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.

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

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

Static Public Member Functions
Instance Delivery (Public functions)
static void	declare_Kinetics_parameters (ParameterHandler &param)
	Function used to declare all the data necessary in the parameter files for all BaseKinetics children.

static void	set_Kinetics_parameters (const std::vector< std::string > &name_dvar, const std::vector< double > &value_dvar, ParameterHandler &param)

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.

Protected Types
Instance Delivery (Types)
typedef std::map< std::string, BaseKinetics * >	_mapFactory
	This object is used to store all objects of type BaseKinetics.

Protected Member Functions
Instance Delivery (Private functions)
virtual boost::shared_ptr < FuelCellShop::Kinetics::BaseKinetics >	create_replica ()
	This member function is used to create an object of type BaseKinetics.

Constructors, destructor, and initalization
	BaseKinetics ()
	Constructor.

virtual	~BaseKinetics ()
	Destructor.

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

virtual void	set_parameters (const std::vector< std::string > &name_dvar, const std::vector< double > &value_dvar, ParameterHandler &param) const

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

Static Protected Member Functions
Instance Delivery (Private and static)
static _mapFactory *	get_mapFactory ()

Protected Attributes
Universal constants
double	R
	Universal gas constant.

double	F
	Universal Farday's constant.

double	K
	Boltzmann constant.

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

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.

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

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

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

Material objects and other internal data/methods
bool	kin_param_initialized
	Boolean variable to determine whether init_kin_param has been already called or not.

std::string	name_reaction_kinetics
	String with the reaction name for which the class returns kinetic parameters.

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

unsigned int	n_quad
	Number of quadrature points in the cell.

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.

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.

virtual void	init_kin_param ()=0
	Pure abstract method used to initialize certain kinetics parameters which are normally constant, e.g.

Detailed Description

Virtual class used to provide the interface for all kinetic/reaction children.

The main purpose of kinetic objects is to calculate the rate of the reaction. In the case of fuel cells, instead of the rate we return the current that is produced per unit area of catalyst in the electrode.

To use this class, first the object needs to be initialized by doing two very important things:

Assign the materials to be used by the class using the member functions: set_catalyst and set_electrolyte
Initialize the solution variables using the member functions: set_electrolyte_potential, set_solid_potential and so on.

No object of type BaseKinetics should ever be created, instead this class is used to initialize pointers of type BaseKinetics and to provide a common interface for all Kinetics classes.

The class has a database of children such that it will declare all necessary parameters for all children in the input file, read the input file, create the appropriate children and return a pointer to BaseKinetics with the children selected.

Usage Details:

In order to create a kinetics object within an reactive layer, the following steps need to be taken.

First, in the CatalystLayer object .h file that needs a kinetics object, create a pointer to a BaseKinetics object, i.e.

boost::shared_ptr<FuelCellShop::Kinetics::BaseKinetics<dim> >ORR;

This pointer object will be available anywhere inside the reactive layer. Because we do not want to worry about deleting the pointer afterwards, we use a Boost pointer which has its own memory management algorithms. See the Boost website for more information

Once the pointer is available, we need to do three things in the reactive layer

Call declare_Kinetics_parameters in the reactive layer declare_parameters() member function. This member function is used to define all parameters that can be read from the input file

Call set_Kinetics_parameters in the reactive layer set_parameters() member function. This member function is used only if either a parameteric or an optimization study is used. set_***_parameter member functions are used to link a parameter in the input file to a design variable name used by Dakota. If you are only implementing an analysis program this is not necessary.

Call create_Kinetics and initialize. The former member function will fill the pointer created above with the appropriate gas diffusion layer you have selected in the input file. Then, initialize reads from the input file all the data from the file in order to setup the object.

The object is ready for use now.

Here is a code example from ???:

Author: M. Moore, 2011-12; M. Bhaiya, 2013; M. Secanell, 2013

Member Typedef Documentation

typedef std::map< std::string, BaseKinetics* > FuelCellShop::Kinetics::BaseKinetics::_mapFactory

protected

This object is used to store all objects of type BaseKinetics.

Constructor & Destructor Documentation

FuelCellShop::Kinetics::BaseKinetics::BaseKinetics ( )

inlineprotected

Constructor.

References Constants::F(), Constants::K(), and Constants::R().

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virtual FuelCellShop::Kinetics::BaseKinetics::~BaseKinetics ( )

inlineprotectedvirtual

Destructor.

Member Function Documentation

virtual void FuelCellShop::Kinetics::BaseKinetics::compute_coverages	(	const std::string &	name_species,
		std::vector< double > &	coverage
	)		const

inlinevirtual

Used to return the coverage of the intermediate species if they are computed.

static boost::shared_ptr<FuelCellShop::Kinetics::BaseKinetics > FuelCellShop::Kinetics::BaseKinetics::create_Kinetics	(	ParameterHandler &	param,
		std::string	kinetics_name
	)

inlinestatic

Function called in create_CatalystLayer and used to select the appropriate BaseKinetics type that will be used in the layer.

The name of the kinetics object to be used is provided in kinetics_name.

The name of the kinetics object is provided in the ParameterHandler in the CatalystLayer subsection as follows:

subsection Catalyst Layer Properties <- This name is the name of the catalyst layer subsection where the kinetics are taking place.
(...)
  set Kinetics type = TafelKinetics 
(...)
end

current options are [ TafelKinetics | DualPathKinetics | BVKinetics ]

References get_mapFactory().

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

inlineprotectedvirtual

This member function is used to create an object of type BaseKinetics.

Warning: This class MUST be redeclared in every child.

Reimplemented in FuelCellShop::Kinetics::DualPathKinetics, FuelCellShop::Kinetics::TafelKinetics, and FuelCellShop::Kinetics::ButlerVolmerKinetics.

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

inlinevirtual

Function to return the value of the current [A/cm^2].

Reimplemented in FuelCellShop::Kinetics::TafelKinetics, FuelCellShop::Kinetics::ButlerVolmerKinetics, and FuelCellShop::Kinetics::DualPathKinetics.

References FuelCellShop::Material::BaseMaterial::name.

static void FuelCellShop::Kinetics::BaseKinetics::declare_Kinetics_parameters ( ParameterHandler & param )

inlinestatic

Function used to declare all the data necessary in the parameter files for all BaseKinetics children.

References declare_parameters(), and get_mapFactory().

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virtual void FuelCellShop::Kinetics::BaseKinetics::declare_parameters ( ParameterHandler & ) const

inlineprotectedvirtual

Declare parameters for a parameter file.

Reimplemented in FuelCellShop::Kinetics::DualPathKinetics, FuelCellShop::Kinetics::ButlerVolmerKinetics, and FuelCellShop::Kinetics::TafelKinetics.

Referenced by declare_Kinetics_parameters().

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

inlinevirtual

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 in FuelCellShop::Kinetics::TafelKinetics, FuelCellShop::Kinetics::ButlerVolmerKinetics, and FuelCellShop::Kinetics::DualPathKinetics.

FuelCellShop::Material::CatalystBase* FuelCellShop::Kinetics::BaseKinetics::get_cat ( ) const

inline

Function to get pointer to catalyst class.

This function is basically needed by thermal source class.

static _mapFactory* FuelCellShop::Kinetics::BaseKinetics::get_mapFactory ( )

inlinestaticprotected

Referenced by create_Kinetics(), declare_Kinetics_parameters(), and set_Kinetics_parameters().

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std::string FuelCellShop::Kinetics::BaseKinetics::get_reaction_name ( ) const

inline

Returns the name of the reaction that this kinetics class is using.

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

protectedpure virtual

Pure abstract method used to initialize certain kinetics parameters which are normally constant, e.g.

reference concentrations, reaction order etc. This function is necessarily required to be reimplemented in all of the child kinetics classes.

Implemented in FuelCellShop::Kinetics::DualPathKinetics, FuelCellShop::Kinetics::TafelKinetics, and FuelCellShop::Kinetics::ButlerVolmerKinetics.

virtual void FuelCellShop::Kinetics::BaseKinetics::initialize ( ParameterHandler & )

inlineprotectedvirtual

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

Reimplemented in FuelCellShop::Kinetics::DualPathKinetics, FuelCellShop::Kinetics::ButlerVolmerKinetics, and FuelCellShop::Kinetics::TafelKinetics.

virtual void FuelCellShop::Kinetics::BaseKinetics::O_coverage ( std::vector< double > & ) const

inlinevirtual

Used to return the coverage of the intermediate species if they are computed.

Deprecated:

virtual void FuelCellShop::Kinetics::BaseKinetics::OH_coverage ( std::vector< double > & ) const

inlinevirtual

Used to return the coverage of the intermediate species if they are computed.

Deprecated:

void FuelCellShop::Kinetics::BaseKinetics::set_catalyst ( FuelCellShop::Material::CatalystBase * cat_in )

inline

Set a pointer to the catalyst that will be used.

The catalyst is specified at the application level and passed to the kinetics class using this function.

void FuelCellShop::Kinetics::BaseKinetics::set_derivative_flags ( const std::vector< VariableNames > & flags )

inline

Set the variables for which you would like to compute the derivaitives.

void FuelCellShop::Kinetics::BaseKinetics::set_electrolyte ( FuelCellShop::Material::PolymerElectrolyteBase * electrolyte_in )

inline

Member function used to set the electrolyte pointer to that used by the application.

Needed so that conversion from molar fraction to concentration can be done. (Henry's constant in particular is needed).

void FuelCellShop::Kinetics::BaseKinetics::set_electrolyte_potential ( const SolutionVariable & phi )

inline

Set the electrolyte phase potential.

The potential should be in Volts.

References FuelCellShop::SolutionVariable::get_variablename(), and protonic_electrical_potential.

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static void FuelCellShop::Kinetics::BaseKinetics::set_Kinetics_parameters	(	const std::vector< std::string > &	name_dvar,
		const std::vector< double > &	value_dvar,
		ParameterHandler &	param
	)

inlinestatic

References get_mapFactory().

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void FuelCellShop::Kinetics::BaseKinetics::set_p_t ( const double & P_Tot )

inline

Set the total gas pressure [Pascals] in the cell.

virtual void FuelCellShop::Kinetics::BaseKinetics::set_parameters	(	const std::vector< std::string > &	name_dvar,
		const std::vector< double > &	value_dvar,
		ParameterHandler &	param
	)		const

inlineprotectedvirtual

Reimplemented in FuelCellShop::Kinetics::DualPathKinetics, FuelCellShop::Kinetics::ButlerVolmerKinetics, and FuelCellShop::Kinetics::TafelKinetics.

void FuelCellShop::Kinetics::BaseKinetics::set_reactant_concentrations ( const std::vector< SolutionVariable > & conc_vec )

inline

Set reactant concentrations.

The concentrations should be in \( mol/cm^3 \). It should be ensured that no molar fractions are set using this method.

References hydrogen_molar_fraction, oxygen_molar_fraction, and water_molar_fraction.

virtual void FuelCellShop::Kinetics::BaseKinetics::set_reaction_kinetics ( const std::string & name )

inlinevirtual

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)

Reimplemented in FuelCellShop::Kinetics::DualPathKinetics.

void FuelCellShop::Kinetics::BaseKinetics::set_solid_potential ( const SolutionVariable & phi )

inline

Set the solid phase potential.

The potential should be in Volts.

References electronic_electrical_potential, and FuelCellShop::SolutionVariable::get_variablename().

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void FuelCellShop::Kinetics::BaseKinetics::set_temperature ( const SolutionVariable & temperature )

inline

Set temperature.

The temperature should be in Kelvin.

References FuelCellShop::SolutionVariable::get_variablename(), and temperature_of_REV.

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Member Data Documentation

FuelCellShop::Material::CatalystBase* FuelCellShop::Kinetics::BaseKinetics::catalyst

protected

Pointer to the catalyst object that is created at the application level and passed to the kinetics class using the set_catalyst function.

std::vector<VariableNames> FuelCellShop::Kinetics::BaseKinetics::derivative_flags

protected

Flags for derivatives: These flags are used to request derivatives which are computed using the derivative_current function.

FuelCellShop::Material::PolymerElectrolyteBase* FuelCellShop::Kinetics::BaseKinetics::electrolyte

protected

Pointer to the electrolyte object created in the application that is used to calculate the properties of the electrolyte in the catalyst layer.

double FuelCellShop::Kinetics::BaseKinetics::F

protected

Universal Farday's constant.

double FuelCellShop::Kinetics::BaseKinetics::K

protected

Boltzmann constant.

bool FuelCellShop::Kinetics::BaseKinetics::kin_param_initialized

protected

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

unsigned int FuelCellShop::Kinetics::BaseKinetics::n_quad

protected

Number of quadrature points in the cell.

std::string FuelCellShop::Kinetics::BaseKinetics::name_reaction_kinetics

protected

String with the reaction name for which the class returns kinetic parameters.

double FuelCellShop::Kinetics::BaseKinetics::p_total

protected

Total gas pressure [Pascals] in the cell for isobaric case.

SolutionVariable FuelCellShop::Kinetics::BaseKinetics::phi_m

protected

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

SolutionVariable FuelCellShop::Kinetics::BaseKinetics::phi_s

protected

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

double FuelCellShop::Kinetics::BaseKinetics::R

protected

Universal gas constant.

std::map< VariableNames, SolutionVariable > FuelCellShop::Kinetics::BaseKinetics::reactants_map

protected

Map of SolutionVariables storing a pointer to the solution vector storing the concentration of each one of the reactants implemented.

SolutionVariable FuelCellShop::Kinetics::BaseKinetics::T

protected

Struct stroing a pointer to the solution vector for the temperature.

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

base_kinetics.h

Public Member Functions

Static Public Member Functions

Protected Types

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Material objects and other internal data/methods

Detailed Description

Usage Details:

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation