This class implements the interface to compute the properties of a "standard" catalyst. More...

#include <catalyst_base.h>

Inheritance diagram for FuelCellShop::Material::CatalystBase:

Collaboration diagram for FuelCellShop::Material::CatalystBase:

Public Member Functions
Initializaton
virtual void	set_reaction_kinetics (const std::string)
	Member function used to specify the reaction for which the kinetic parameters are needed.

Accessors and Info
virtual void	alpha_anodic (double &) const
	Return anodic transfer coefficient for the reaction specified using set_reaction_kinetics method.

virtual void	derivative_alpha_anodic (std::vector< double > &) const
	Return derivative of anodic transfer coefficient for the reaction specified using set_reaction_kinetics method with respect to the solution and design parameters specified using set_derivative_flags method.

virtual void	alpha_cathodic (double &) const
	Return cathodic transfer coefficient for the reaction specified using set_reaction_kinetics method.

virtual void	derivative_alpha_cathodic (std::vector< double > &) const
	Return derivative of cathodic transfer coefficient for the reaction specified using set_reaction_kinetics method with respect to the solution and design parameters specified using set_derivative_flags method.

virtual double	exchange_current_density (const double &) const
	Compute the exchange current density [`A/cm^2`] for the reaction specified using set_reaction_kinetics method.

virtual double	derivative_exchange_current_density (const double &) const
	Compute the derivative of exchange current density [`A/cm^2`] w.r.t temperature [`Kelvin`] for the reaction specified using set_reaction_kinetics method.

virtual void	reference_concentration (const std::vector< VariableNames > &, std::map< VariableNames, double > &) const
	Compute the reference concentration for the reaction specified using set_reaction_kinetics method.

virtual double	voltage_cell_th (const double &) const
	Compute the theroretical cell voltage [`Volts`] as a function of temperature, for the reaction specified using set_reaction_kinetics method.

virtual double	dvoltage_cell_th_dT (const double &) const
	Compute the derivative of theoretical cell voltage [`Volts`] w.r.t temperature [`Kelvin`], for the reaction specified using set_reaction_kinetics method.

virtual void	reaction_order (const std::vector< VariableNames > &, std::map< VariableNames, double > &) const
	Compute the reaction order of the electrochemical reaction with respect to each species involved in the reaction specified using set_reaction_kinetics method.

std::string	get_reaction_name () const
	Member function to return the name of the reaction set in the catalyst material class.

double	get_density () const
	Obtain the density [`gm/cm^3`].

Public Member Functions inherited from FuelCellShop::Material::BaseMaterial
void	set_derivative_flags (const std::vector< VariableNames > &flags)
	Set the variables for which you would like to compute the derivatives.

const std::string &	name_material ()
	Return the name of the layer.

virtual void	print_material_properties () const
	This function prints out the material properties.

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

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

static boost::shared_ptr < FuelCellShop::Material::CatalystBase >	create_Catalyst (ParameterHandler &param, std::string catalyst_name)
	Function called in create_CatalystLayer and used to select the appropriate CatalystBase children that will be used in the layer.

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

Protected Member Functions
Constructors, destructor, and parameter initalization
	CatalystBase (std::string name)
	Constructor.

	CatalystBase ()
	Constructor.

virtual	~CatalystBase ()
	Destructor.

virtual void	declare_parameters (ParameterHandler &param) 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)
	Member function used to change the values in the parameter file for a given list of parameters.

virtual void	initialize (ParameterHandler &param)
	Initialize parameters.

Instance Delivery (Private functions)
virtual boost::shared_ptr < FuelCellShop::Material::CatalystBase >	create_replica ()
	This member function is used to create an object of type CatalystBase.

Protected member functions:
virtual bool	check_reaction_implementation (const std::string) const
	Check that whether a particular reaction is implemented in the class or not.

Protected Member Functions inherited from FuelCellShop::Material::BaseMaterial
	BaseMaterial ()
	Constructor.

	BaseMaterial (const std::string &name)
	Constructor.

virtual	~BaseMaterial ()
	Destructor.

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

Protected Attributes
Internal variables
std::string	name_reaction_kinetics
	Reaction name for which the class returns kinetic parameters.

double	density
	Density of catalyst particles [`gm/cm^3`].

Protected Attributes inherited from FuelCellShop::Material::BaseMaterial
const std::string	name
	Name of the layer.

std::vector< VariableNames >	derivative_flags
	Flags for derivatives: These flags are used to request derivatives.

Detailed Description

This class implements the interface to compute the properties of a "standard" catalyst.

Note that there are many types of catalyst such as platinum, ruthinium, core-shell Pt alloys and non-precious metal alloys. This class serves a common interface for each one of these types. It implements member functions to declare the parameter file for each catalyst, read the parameter file and select the appropriate catalysts based on the user input.

The properties of each catalyst are implemented in the children classes. The most important properties that define our catalyst are the activity and reaction order parameters. Therefore, before the layer can be used, the reaction that it is catalyzing should be specified.

After the reaction is known, the class return the exchange current density, transfer coefficient, reaction order etc. for the type of catalysts. If the reaction is a multi-step reaction, it might return additional parameters such as the free-energies of activation for each elementary reaction.

This class should never be used in an application. Instead, the class is used inside FuelCellShop::Kinetics::BaseKinetics objects. To use the class, follow the instructions below.

Usage Details:

Author: M. Bhaiya, 2012-13; M. Secanell, 2013

Member Typedef Documentation

typedef std::map< std::string, FuelCellShop::Material::CatalystBase* > FuelCellShop::Material::CatalystBase::_mapFactory

protected

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

Constructor & Destructor Documentation

FuelCellShop::Material::CatalystBase::CatalystBase ( std::string name )

inlineprotected

Constructor.

Deprecated:

FuelCellShop::Material::CatalystBase::CatalystBase ( )

inlineprotected

Constructor.

virtual FuelCellShop::Material::CatalystBase::~CatalystBase ( )

inlineprotectedvirtual

Destructor.

Member Function Documentation

virtual void FuelCellShop::Material::CatalystBase::alpha_anodic ( double & ) const

inlinevirtual

Return anodic transfer coefficient for the reaction specified using set_reaction_kinetics method.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

virtual void FuelCellShop::Material::CatalystBase::alpha_cathodic ( double & ) const

inlinevirtual

Return cathodic transfer coefficient for the reaction specified using set_reaction_kinetics method.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

virtual bool FuelCellShop::Material::CatalystBase::check_reaction_implementation ( const std::string ) const

inlineprotectedvirtual

Check that whether a particular reaction is implemented in the class or not.

It takes a std::string as an input argument, against which the check is done. For Developers: As more reactions are implemented in the class, this method should be extended. Moreover, it is recommended to use this method in set_reaction_kinetics method as an assertation check.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

static boost::shared_ptr<FuelCellShop::Material::CatalystBase > FuelCellShop::Material::CatalystBase::create_Catalyst	(	ParameterHandler &	param,
		std::string	catalyst_name
	)

inlinestatic

Function called in create_CatalystLayer and used to select the appropriate CatalystBase children that will be used in the layer.

The name of the CatalystBase children object to be used is provided in catalyst_name.

The name of the CatalystBase children 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 Catalyst type = Platinum
(...)
end

current options are [ Platinum ]

References get_mapFactory().

Here is the call graph for this function:

virtual boost::shared_ptr<FuelCellShop::Material::CatalystBase > FuelCellShop::Material::CatalystBase::create_replica ( )

inlineprotectedvirtual

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

Warning: This class MUST be redeclared in every child.

Reimplemented in FuelCellShop::Material::Platinum.

static void FuelCellShop::Material::CatalystBase::declare_Catalyst_parameters ( ParameterHandler & param )

inlinestatic

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

References get_mapFactory().

Here is the call graph for this function:

virtual void FuelCellShop::Material::CatalystBase::declare_parameters ( ParameterHandler & param ) const

inlineprotectedvirtual

Declare parameters for a parameter file.

Warning: This is a PureFunction and it does not declare anything, so please do not call this function in the children.

Reimplemented from FuelCellShop::Material::BaseMaterial.

Reimplemented in FuelCellShop::Material::Platinum.

virtual void FuelCellShop::Material::CatalystBase::derivative_alpha_anodic ( std::vector< double > & ) const

inlinevirtual

Return derivative of anodic transfer coefficient for the reaction specified using set_reaction_kinetics method with respect to the solution and design parameters specified using set_derivative_flags method.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

virtual void FuelCellShop::Material::CatalystBase::derivative_alpha_cathodic ( std::vector< double > & ) const

inlinevirtual

Return derivative of cathodic transfer coefficient for the reaction specified using set_reaction_kinetics method with respect to the solution and design parameters specified using set_derivative_flags method.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

virtual double FuelCellShop::Material::CatalystBase::derivative_exchange_current_density ( const double & ) const

inlinevirtual

Compute the derivative of exchange current density [A/cm^2] w.r.t temperature [Kelvin] for the reaction specified using set_reaction_kinetics method.

It takes temperature [Kelvin] as an input argument by reference and returns the derivative.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

virtual double FuelCellShop::Material::CatalystBase::dvoltage_cell_th_dT ( const double & ) const

inlinevirtual

Compute the derivative of theoretical cell voltage [Volts] w.r.t temperature [Kelvin], for the reaction specified using set_reaction_kinetics method.

It takes temperature [Kelvin] as an input argument and returns the derivative.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

virtual double FuelCellShop::Material::CatalystBase::exchange_current_density ( const double & ) const

inlinevirtual

Compute the exchange current density [A/cm^2] for the reaction specified using set_reaction_kinetics method.

It takes temperature [Kelvin] as an input argument by reference and returns the exchange current density [A/cm^2].

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

double FuelCellShop::Material::CatalystBase::get_density ( ) const

inline

Obtain the density [gm/cm^3].

References density.

static _mapFactory* FuelCellShop::Material::CatalystBase::get_mapFactory ( )

inlinestaticprotected

Referenced by create_Catalyst(), declare_Catalyst_parameters(), and set_Catalyst_parameters().

Here is the caller graph for this function:

std::string FuelCellShop::Material::CatalystBase::get_reaction_name ( ) const

inline

Member function to return the name of the reaction set in the catalyst material class.

References name_reaction_kinetics.

virtual void FuelCellShop::Material::CatalystBase::initialize ( ParameterHandler & param )

inlineprotectedvirtual

Initialize parameters.

Warning: This is a PureFunction and it does not declare anything, so please do not call this function in the children.

Reimplemented from FuelCellShop::Material::BaseMaterial.

Reimplemented in FuelCellShop::Material::Platinum.

virtual void FuelCellShop::Material::CatalystBase::reaction_order	(	const std::vector< VariableNames > &	,
		std::map< VariableNames, double > &
	)		const

inlinevirtual

Compute the reaction order of the electrochemical reaction with respect to each species involved in the reaction specified using set_reaction_kinetics method.

The reaction might depend on more than one species, therefore this class returns a std::map of reaction orders referenced using VariableNames as Key. This map is returned by reference (second argument). It takes a vector of VariableNames as first argument, corresponding to those solution variables for whose reaction orders are required.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

virtual void FuelCellShop::Material::CatalystBase::reference_concentration	(	const std::vector< VariableNames > &	,
		std::map< VariableNames, double > &
	)		const

inlinevirtual

Compute the reference concentration for the reaction specified using set_reaction_kinetics method.

The reaction might depend on more than one species, therefore this class returns a std::map of reference concentrations referenced using VariableNames as Key. This map is returned by reference (second argument). It takes a vector of VariableNames as first argument, corresponding to those solution variables for whose reference concentrations are required.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

static void FuelCellShop::Material::CatalystBase::set_Catalyst_parameters	(	const std::vector< std::string > &	name_dvar,
		const std::vector< double > &	value_dvar,
		ParameterHandler &	param
	)

inlinestatic

References get_mapFactory().

Here is the call graph for this function:

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

inlineprotectedvirtual

Member function used to change the values in the parameter file for a given list of parameters.

name_dvar should ideally contain the string as it would appear in the input file, i.e. "alpha_c_ORR"
value_dvar contains the value that the variable should be set at
param is the ParameterHandler that contains all the information that has been read from file
Warning
This is a PureFunction and it does not declare anything, so please do not call this function in the children.

Reimplemented from FuelCellShop::Material::BaseMaterial.

Reimplemented in FuelCellShop::Material::Platinum.

virtual void FuelCellShop::Material::CatalystBase::set_reaction_kinetics ( const std::string )

inlinevirtual

Member function used to specify the reaction for which the kinetic parameters are needed.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

virtual double FuelCellShop::Material::CatalystBase::voltage_cell_th ( const double & ) const

inlinevirtual

Compute the theroretical cell voltage [Volts] as a function of temperature, for the reaction specified using set_reaction_kinetics method.

It takes temperature [Kelvin] as an input argument and returns the voltage.

Note: This is an abstract virtual function. Please look at the child classes for its reimplementations (if any).

Reimplemented in FuelCellShop::Material::Platinum.

Member Data Documentation

double FuelCellShop::Material::CatalystBase::density

protected

Density of catalyst particles [gm/cm^3].

Referenced by get_density().

std::string FuelCellShop::Material::CatalystBase::name_reaction_kinetics

protected

Reaction name for which the class returns kinetic parameters.

Referenced by get_reaction_name(), and FuelCellShop::Material::Platinum::set_reaction_kinetics().

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

catalyst_base.h

Public Member Functions

Static Public Member Functions

Protected Types

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Detailed Description

Usage Details:

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation