Class that solves a Hybrid (water/ionomer filled) agglomerate problem in 1D. More...

#include <agglomerate_hybrid_1D.h>

Inheritance diagram for FuelCellShop::MicroScale::HybridAgglomerate:

Collaboration diagram for FuelCellShop::MicroScale::HybridAgglomerate:

Public Member Functions
virtual std::string	get_name ()
	Return name of class instance, i.e. More...

virtual double	aux_volume_fraction ()
	Functions directly inherited from parent. More...

virtual void	print_properties ()
	Print out key agglomerate information (name, radius, film thickness, porosity). More...

Public Member Functions inherited from FuelCellShop::MicroScale::WaterAgglomerate
virtual SolutionMap	compute_current ()
	Main function of the class used to compute the current over the whole agglomerate at the local operating conditions. More...

Public Member Functions inherited from FuelCellShop::MicroScale::AgglomerateBase
virtual	~AgglomerateBase ()

virtual std::vector< double >	compute_derivative_current ()
	Function to compute the derivative of the current density at the local operating conditions. More...

virtual bool	has_derivatives ()
	Returns true if the class instance can calculate current density derivatives. More...

virtual void	set_solution (const std::map< VariableNames, SolutionVariable > &, const VariableNames &, const int &)
	Function for setting the solution map(reactant concentration, phi_s, phi_m, etc.). More...

Public Member Functions inherited from FuelCellShop::MicroScale::MicroScaleBase
virtual	~MicroScaleBase ()
	Destructor. More...

Public Member Functions inherited from FuelCell::ApplicationCore::DAEWrapper
	DAEWrapper ()
	Constructor. More...

	~DAEWrapper ()
	Destructor. More...

double	integrate (double lb, double ub, std::vector< double > &W, std::vector< double > &F)
	Member function that integrates a solution between a lower and upper bound. More...

void	get_quadrature_points (double lb, double ub, std::vector< double > &X, std::vector< double > &W, FuelCell::ApplicationCore::DAESolver *prob)
	Function that obtains the gaussian quadrature points and weights. More...

void	verbosity (int i)
	Set the verbosity variable (controls output to screen) More...

void	DAE_Error (int flag)
	Indicates error in the solve function. More...

void	clear_memory ()

Static Public Attributes
static const std::string	concrete_name

Static Public Attributes inherited from FuelCellShop::MicroScale::WaterAgglomerate
static const std::string	concrete_name

Protected Member Functions
void	set_structure ()
	Functions directly inherited from parent. More...

	HybridAgglomerate (int verbose=1)
	Constructors. More...

	HybridAgglomerate (std::string concrete_name)

virtual void	declare_parameters (ParameterHandler &param) const

virtual void	initialize (ParameterHandler &param)

double	compute_thickness_agg ()
	Member function to compute the thickness of the agglomerate thin film based on the radius and structure. More...

virtual double	compute_epsilon_agg ()
	Compute the volume fraction of nafion inside the agglomerate given the catalyst layer ionomer volume fraction , $\epsilon_N$ ; size of the agglomerate, $r_{agg}$ ; and, porosity inside the agglomerate, $\epsilon_{agg}$ , the necessary ionomer thin film thickness is computed such that the correct volume fractions are obtained. More...

void	fsub (double &, double[], double[], double[])
	Define the DAE function. More...

void	dfsub (double &, double[], double[], double[])
	The Jacobian of fsub. More...

Protected Member Functions inherited from FuelCellShop::MicroScale::WaterAgglomerate
int	cont_tolerance (double start_tol, double end_tol)
	Function which implements a continuation based on the tolerance. More...

int	cont_cd ()
	Function which implements a continuation based on lambda - modifying the source terms to scale back the equations. More...

void	setup_DAE_solver ()
	Setup the variables in the problem required by the DAE Solver. More...

virtual double	get_film_thickness ()

virtual double	get_radius ()

void	set_structure ()
	Set the composition and structure of the agglomerate. More...

	WaterAgglomerate (int verbose=1)
	Constructors. More...

	WaterAgglomerate (std::string concrete_name)

double	compute_thickness_agg ()
	Member function to compute the thickness of the agglomerate thin film based on the radius and structure. More...

void	fsub (double &, double[], double[], double[])
	Define the DAE function. More...

void	dfsub (double &, double[], double[], double[])
	The Jacobian of fsub. More...

void	gsub (int &, double[], double &)
	Define the boundary conditions. More...

void	dgsub (int &, double[], double[])
	The derivatives of the boundary conditions. More...

void	guess (double &, double[], double[], double[])
	The initial guess. More...

Protected Member Functions inherited from FuelCellShop::MicroScale::NumericalAgglomerateBase
void	setAV (double newAV)

	NumericalAgglomerateBase ()
	Constructor. More...

	~NumericalAgglomerateBase ()
	Destructor. More...

void	update_initial_solution ()

void	save_initial_solution ()

double	getAV (double location)

bool	use_initial_data (double z[], const double &x)

virtual void	make_thread_safe (ParameterHandler &param, unsigned int thread_index)

Protected Member Functions inherited from FuelCellShop::MicroScale::AgglomerateBase
void	_initialize_film_porosity ()

	AgglomerateBase ()

Protected Member Functions inherited from FuelCellShop::MicroScale::MicroScaleBase
void	set_layer (FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *_layer)

	MicroScaleBase ()

Protected Member Functions inherited from FuelCellShop::MicroScale::SphericalAgglomerateGeometry
	SphericalAgglomerateGeometry ()

virtual double	compute_thickness_agg (FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *layer)
	Member function to compute the thickness of the agglomerate thin film based on the radius and structure. More...

virtual double	compute_epsilon_agg (FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *layer)
	Compute the volume fraction of nafion inside the agglomerate given the catalyst layer ionomer volume fraction , $\epsilon_N$ ; size of the agglomerate, $r_{agg}$ ; and, porosity inside the agglomerate, $\epsilon_{agg}$ , the necessary ionomer thin film thickness is computed such that the correct volume fractions are obtained. More...

virtual double	compute_epsilon_N (const double delta_agg, const double thickness_agg) const
	Function used to compute the amount of electrolyte in the catalyst layer. More...

virtual double	compute_depsilonN_dthickness (const double thickness_agg) const
	Function to compute $\frac{\partial \epsilon_N^{cat}}{\partial thickness_{agg}}$ This function should only be used to calculate the thin film thickness using Newton's method. More...

virtual double	compute_depsilonN_depsilon_agg (FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *layer) const
	Function to compute $\frac{\partial \epsilon_N^{cat}}{\partial \epsilon_{agg}}$ This function should only be used to calculate the thin film thickness using Newton's method. More...

virtual double	compute_n (FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *layer) const
	Member function to compute the number of agglomerates. More...

virtual double	compute_dn_depsilon_agg (FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *layer) const
	Compute the derivative of n with respect to the porosity of the agglomerate. More...

Static Protected Member Functions
static void	fsub_wrapper (double &, double[], double[], double[])

static void	dfsub_wrapper (double &, double[], double[], double[])

Static Protected Member Functions inherited from FuelCellShop::MicroScale::WaterAgglomerate
static void	fsub_wrapper (double &, double[], double[], double[])

static void	dfsub_wrapper (double &, double[], double[], double[])

static void	gsub_wrapper (int &, double[], double &)

static void	dgsub_wrapper (int &, double[], double[])

static void	guess_wrapper (double &, double[], double[], double[])

Static Protected Member Functions inherited from FuelCellShop::MicroScale::MicroScaleBase
static _mapFactory *	get_mapFactory ()
	This member function is used to create an object of type MicroScaleBase. More...

Private Attributes
double	hybrid_interface
	Object inheritted from water filled agglomerate. More...

double	hybrid_core_volume_fraction

Instance Delivery
static HybridAgglomerate const *	PROTOTYPE

virtual boost::shared_ptr < FuelCellShop::MicroScale::MicroScaleBase >	create_replica ()
	This member function is used to create an object of type MicroScaleBase. More...

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

static boost::shared_ptr < FuelCellShop::MicroScale::MicroScaleBase >	create_MicroStructure (ParameterHandler &param, FuelCellShop::Layer::MultiScaleCL< deal_II_dimension > *layer)
	Function used to select the appropriate MicroScale type as specified in the ParameterHandler under line. More...

Protected Types inherited from FuelCellShop::MicroScale::AgglomerateBase
typedef FuelCellShop::Layer::MultiScaleCL < deal_II_dimension > ::Properties	CLPropNames

typedef std::map< CLPropNames, double >	CL_Properties

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

Protected Types inherited from FuelCellShop::MicroScale::SphericalAgglomerateGeometry
typedef FuelCellShop::Layer::MultiScaleCL < deal_II_dimension > ::Properties	CLPropNames

typedef std::map< CLPropNames, double >	CL_Properties

Protected Attributes inherited from FuelCellShop::MicroScale::WaterAgglomerate
FuelCellShop::Material::LiquidWater	water
	Object to store information on water, necessary for water filled agglomerate. More...

double	D_H_NAF
	Proton Diffusivity in Nafion and water. More...

double	D_H_Water

double	D_O2_N
	Oxygen Diffusivity in Nafion and water. More...

double	DO2_Water

double	HO2N
	Henry's Constant for oxygen in nafion. More...

double	rel_permittivity_water

double	rel_permittivity_Naf

double	core_charge_factor

std::vector< std::string >	derivative_flags

double	H_tol
	absolute tolerance in proton concentration More...

double	lambda

double	lambda2

Protected Attributes inherited from FuelCellShop::MicroScale::NumericalAgglomerateBase
std::vector< std::vector < double > >	final_results

std::vector< std::vector < double > >	initial_solution

std::vector< std::string >	column_names

double	R_tol

Protected Attributes inherited from FuelCellShop::MicroScale::AgglomerateBase
boost::shared_ptr < FuelCellShop::Material::CatalystBase >	catalyst
	Boost shared pointer to catalyst object. More...

boost::shared_ptr < FuelCellShop::Material::PolymerElectrolyteBase >	electrolyte
	Boost shared pointer to electrolyte object. More...

boost::shared_ptr < FuelCellShop::Kinetics::BaseKinetics >	kinetics
	Boost shared pointer to kinetics object. More...

std::map< VariableNames, SolutionVariable >	solutions
	Member data for storing solutions. More...

std::vector< VariableNames >	sol_names

VariableNames	reactant

VariableNames	tempReactantName

int	sol_index

double	permittivity_0
	Constants. More...

double	F

double	R

double	P

double	AV

double	c_R

bool	has_derivatives_

double	c_H

double	phi_M

double	phi_S

double	interface

double	D_R_N

double	H_R_N
	Henry's Constant for primary reactant in nafion, [Pa cm^3/mol]. More...

std::string	fixed_agg_variable

Protected Attributes inherited from FuelCellShop::MicroScale::MicroScaleBase
FuelCellShop::Layer::MultiScaleCL < deal_II_dimension > *	layer

Protected Attributes inherited from FuelCellShop::MicroScale::SphericalAgglomerateGeometry
double	pi

double	r_agg

double	delta_agg

double	epsilon_agg

double	n_agg

Protected Attributes inherited from FuelCell::ApplicationCore::DAEWrapper
int	n_mesh
	Number of mesh points. More...

double *	mesh
	Array of mesh points. More...

int	n_colloc
	Number of collocation points. More...

int	n_output
	Output integer variable. More...

int	n_comp
	number of PDEs More...

int	n_y
	number of Algebraic constraints More...

int *	mm
	array of integers storing the order of each PDE More...

int	m_star
	Integer representing the total number of variables given by $\sum mm[i]$ . More...

double	boundary_0
	Left boundary point. More...

double	boundary_1
	Right boundary point. More...

double *	zeta
	Array of boundary points. More...

FuelCell::ApplicationCore::DAESolver *	prob
	DAE problem solver object. More...

double *	fixpnt
	Array of fixed points on the mesh. More...

int *	ltol

double *	tol

double	cm_to_m
	Convert from centimetres to metres. More...

double	cm2_to_m2
	Convert from centimetres squared to metres squared. More...

double	cm3_to_m3
	Convert from centimetres cubed to metres cubed. More...

Static Protected Attributes inherited from FuelCellShop::MicroScale::WaterAgglomerate
static WaterAgglomerate const *	PROTOTYPE

Detailed Description

Class that solves a Hybrid (water/ionomer filled) agglomerate problem in 1D.

This class uses the DAE solver interface to solve the problem using COLDAE (included in the contrib folder) to solve a boundary value problem.

Constructor & Destructor Documentation

FuelCellShop::MicroScale::HybridAgglomerate::HybridAgglomerate ( int verbose = 1 )

protected

Constructors.

FuelCellShop::MicroScale::HybridAgglomerate::HybridAgglomerate ( std::string concrete_name )

protected

Member Function Documentation

virtual double FuelCellShop::MicroScale::HybridAgglomerate::aux_volume_fraction ( )

inlinevirtual

Functions directly inherited from parent.

-double compute_current ( double &E_r) -virtual std::string get_name() MicroScale object may have extra contribution to volume of layer, e.g. water.

The assumption of a hybrid core means that this contribution is different than in the pure water filled case, thus it is reimplemented here.

Reimplemented from FuelCellShop::MicroScale::WaterAgglomerate.

References FuelCellShop::MicroScale::WaterAgglomerate::aux_volume_fraction(), and hybrid_core_volume_fraction.

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virtual double FuelCellShop::MicroScale::HybridAgglomerate::compute_epsilon_agg ( )

protectedvirtual

Compute the volume fraction of nafion inside the agglomerate given the catalyst layer ionomer volume fraction , $\epsilon_N$ ; size of the agglomerate, $r_{agg}$ ; and, porosity inside the agglomerate, $\epsilon_{agg}$ , the necessary ionomer thin film thickness is computed such that the correct volume fractions are obtained.

A Newton loop is used in order to obtain the correct value for the agglomerate porosity, $\epsilon_{agg}$ .

Note: compute_thickness_agg and compute_epsilon_agg are mutually exclusive and the selection between using one method or the other depends on the inpu parameter:
* set Constant agglomerate parameter [Thickness | Porosity] = Thickness

* set Agglomerate porosity = 0.25 #specify if Porosity is selected in variable above

* set Thickness of the agglomerate film [nm] = 80 #specify if Thickness is selected in property above

*

Reimplemented from FuelCellShop::MicroScale::WaterAgglomerate.

double FuelCellShop::MicroScale::HybridAgglomerate::compute_thickness_agg ( )

protected

Member function to compute the thickness of the agglomerate thin film based on the radius and structure.

For a given ionomer volume fraction, $\epsilon_N$ ; size of the agglomerate, $r_{agg}$ ; and, porosity inside the agglomerate, $\epsilon_{agg}$ , the necessary ionomer thin film thickness is computed such that the correct volume fractions are obtained.

A Newton loop is used in order to obtain the correct value for the thickness of the agglomerate film, $\delta_{agg}$

Note: compute_thickness_agg and compute_epsilon_agg are mutually exclusive and the selection between using one method or the other depends on the inpu parameter:
* set Constant agglomerate parameter [Thickness | Porosity] = Thickness

* set Agglomerate porosity = 0.25 #specify if Porosity is selected in variable above

* set Thickness of the agglomerate film [nm] = 80 #specify if Thickness is selected in property above

*

virtual boost::shared_ptr<FuelCellShop::MicroScale::MicroScaleBase> FuelCellShop::MicroScale::HybridAgglomerate::create_replica ( )

inlineprotectedvirtual

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

Reimplemented from FuelCellShop::MicroScale::WaterAgglomerate.

virtual void FuelCellShop::MicroScale::HybridAgglomerate::declare_parameters ( ParameterHandler & param ) const

inlineprotectedvirtual

Reimplemented from FuelCellShop::MicroScale::WaterAgglomerate.

References concrete_name, FuelCellShop::Material::LiquidWater::declare_parameters(), FuelCellShop::MicroScale::NumericalAgglomerateBase::declare_parameters(), and FuelCellShop::MicroScale::WaterAgglomerate::water.

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void FuelCellShop::MicroScale::HybridAgglomerate::dfsub	(	double &	,
		double	[],
		double	[],
		double	[]
	)

protectedvirtual

The Jacobian of fsub.

Until we decide on how to get AD support in FCST, we must enter the Jacobian in manually. Note that a one-dimensional array must be passed back to COLDAE. However, it is easier to define a two-dimensional array as the matrix (see COLDAE.f). After, use c_to_for_matrix to convert it to the correct one-dimensional array.

Implements FuelCell::ApplicationCore::DAEWrapper.

static void FuelCellShop::MicroScale::HybridAgglomerate::dfsub_wrapper	(	double &	,
		double	[],
		double	[],
		double	[]
	)

staticprotected

void FuelCellShop::MicroScale::HybridAgglomerate::fsub	(	double &	,
		double	[],
		double	[],
		double	[]
	)

protectedvirtual

Define the DAE function.

In this case,it is simply a system of ODES. COLDAE allows for the system to be defined as a system of 2 mixed-order ODEs. See COLDAE.f for additional information about how to define fsub. In particular, see COLDAE.f for the meaning of z and y. Note that because a BVP is solved, y is not used.

Implements FuelCell::ApplicationCore::DAEWrapper.

static void FuelCellShop::MicroScale::HybridAgglomerate::fsub_wrapper	(	double &	,
		double	[],
		double	[],
		double	[]
	)

staticprotected

virtual std::string FuelCellShop::MicroScale::HybridAgglomerate::get_name ( )

inlinevirtual

Return name of class instance, i.e.

concrete name.

Reimplemented from FuelCellShop::MicroScale::WaterAgglomerate.

References concrete_name.

virtual void FuelCellShop::MicroScale::HybridAgglomerate::initialize ( ParameterHandler & param )

inlineprotectedvirtual

Reimplemented from FuelCellShop::MicroScale::WaterAgglomerate.

References concrete_name, hybrid_core_volume_fraction, FuelCellShop::Material::LiquidWater::initialize(), FuelCellShop::MicroScale::NumericalAgglomerateBase::initialize(), and FuelCellShop::MicroScale::WaterAgglomerate::water.

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virtual void FuelCellShop::MicroScale::HybridAgglomerate::print_properties ( )

virtual

Print out key agglomerate information (name, radius, film thickness, porosity).

Reimplemented from FuelCellShop::MicroScale::AgglomerateBase.

void FuelCellShop::MicroScale::HybridAgglomerate::set_structure ( )

protectedvirtual

Functions directly inherited from parent.

-int cont_tolerance (double start_tol, double end_tol) -int cont_cd () -void setup_DAE_solver () -virtual double get_film_thickness() -virtual double get_radius() -void gsub ( int &, double [], double & ) -static void gsub_wrapper ( int &, double [], double & ) -void dgsub ( int &, double [], double [] ) -static void dgsub_wrapper ( int &, double [], double [] ) -void guess ( double &, double [], double [], double [] ) -static void guess_wrapper ( double &, double [], double [], double [] )Set the composition and structure of the agglomerate

Structure is different to the pure water filled case, hence it is reimplemented here.

Implements FuelCellShop::MicroScale::MicroScaleBase.

Member Data Documentation

const std::string FuelCellShop::MicroScale::HybridAgglomerate::concrete_name

static

Referenced by declare_parameters(), get_name(), and initialize().

double FuelCellShop::MicroScale::HybridAgglomerate::hybrid_core_volume_fraction

private

Referenced by aux_volume_fraction(), and initialize().

double FuelCellShop::MicroScale::HybridAgglomerate::hybrid_interface

private

Object inheritted from water filled agglomerate.

-FuelCellShop::Material::LiquidWater water

Transport Parameters Proton Diffusivity in Nafion and water -double D_H_NAF -double D_H_Water

Oxygen Diffusivity in Nafion and water

double D_O2_N -double DO2_Water

Henry's Constant for oxygen in nafion -double HO2N -double rel_permittivity_water -double rel_permittivity_Naf -std::vector<std::string> derivative_flags

absolute tolerance in proton concentration double H_tol

HybridAgglomerate const* FuelCellShop::MicroScale::HybridAgglomerate::PROTOTYPE

staticprotected

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

agglomerate_hybrid_1D.h

Public Member Functions

Static Public Attributes

Protected Member Functions

Static Protected Member Functions

Private Attributes

Instance Delivery

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation