Class that solves a water-filled agglomerate problem in 1D. More...

#include <agglomerate_water_1D.h>

Inheritance diagram for FuelCellShop::MicroScale::WaterAgglomerate:

Collaboration diagram for FuelCellShop::MicroScale::WaterAgglomerate:

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

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

virtual double	aux_volume_fraction ()
	MicroScale object may have extra contribution to volume of layer, e.g. More...

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

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

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

Protected Member Functions
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)

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...

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 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...

Protected Attributes
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...

Instance Delivery
static WaterAgglomerate 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

Detailed Description

Class that solves a water-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.

Input parameters

LIST OF INPUT PARAMETERS FOR THE CLASS.

* ...
* subsection MicroScale
*   subsection WaterAgglomerateNumerical
*      set Relative core charge factor = 0.0 #Factor of ionic charge concentration, fraction of film sulphonic concentration.
*   end
*   subsection Materials
*     subsection Water
*        set Oxygen diffusion coefficient [cm^2/s]= 9.19e-5
*        set Proton diffusion coefficient [cm^2/s]= 9.2e-5
*        set Relative permittivity=60
*     end
*   end
* end
* 

Constructor & Destructor Documentation

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

protected

Constructors.

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

protected

Member Function Documentation

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

inlinevirtual

MicroScale object may have extra contribution to volume of layer, e.g.

water.

The water filled model contributes to the porosity of the CL due to the presence of liquid water in the agglomerate primary pores.

Implements FuelCellShop::MicroScale::MicroScaleBase.

Reimplemented in FuelCellShop::MicroScale::HybridAgglomerate.

References FuelCellShop::MicroScale::SphericalAgglomerateGeometry::epsilon_agg, FuelCellShop::Layer::MultiScaleCL< dim >::get_properties(), and FuelCellShop::MicroScale::MicroScaleBase::layer.

Referenced by FuelCellShop::MicroScale::HybridAgglomerate::aux_volume_fraction().

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virtual SolutionMap FuelCellShop::MicroScale::WaterAgglomerate::compute_current ( )

virtual

Main function of the class used to compute the current over the whole agglomerate at the local operating conditions.

Implements FuelCellShop::MicroScale::MicroScaleBase.

virtual double FuelCellShop::MicroScale::WaterAgglomerate::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 in FuelCellShop::MicroScale::HybridAgglomerate.

double FuelCellShop::MicroScale::WaterAgglomerate::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

*

int FuelCellShop::MicroScale::WaterAgglomerate::cont_cd ( )

protected

Function which implements a continuation based on lambda - modifying the source terms to scale back the equations.

int FuelCellShop::MicroScale::WaterAgglomerate::cont_tolerance	(	double	start_tol,
		double	end_tol
	)

protected

Function which implements a continuation based on the tolerance.

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

inlineprotectedvirtual

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

Implements FuelCellShop::MicroScale::MicroScaleBase.

Reimplemented in FuelCellShop::MicroScale::HybridAgglomerate.

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

inlineprotectedvirtual

Reimplemented from FuelCellShop::MicroScale::NumericalAgglomerateBase.

Reimplemented in FuelCellShop::MicroScale::HybridAgglomerate.

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

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

staticprotected

void FuelCellShop::MicroScale::WaterAgglomerate::dgsub	(	int &	,
		double	[],
		double	[]
	)

protectedvirtual

The derivatives of the boundary conditions.

See COLDAE.f

Implements FuelCell::ApplicationCore::DAEWrapper.

static void FuelCellShop::MicroScale::WaterAgglomerate::dgsub_wrapper	(	int &	,
		double	[],
		double	[]
	)

staticprotected

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

staticprotected

virtual double FuelCellShop::MicroScale::WaterAgglomerate::get_film_thickness ( )

inlineprotectedvirtual

Implements FuelCellShop::MicroScale::AgglomerateBase.

References FuelCellShop::MicroScale::SphericalAgglomerateGeometry::delta_agg.

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

inlinevirtual

Return name of class instance, i.e.

concrete name.

Implements FuelCellShop::MicroScale::MicroScaleBase.

Reimplemented in FuelCellShop::MicroScale::HybridAgglomerate.

References concrete_name.

virtual double FuelCellShop::MicroScale::WaterAgglomerate::get_radius ( )

inlineprotectedvirtual

Implements FuelCellShop::MicroScale::AgglomerateBase.

References FuelCellShop::MicroScale::SphericalAgglomerateGeometry::r_agg.

void FuelCellShop::MicroScale::WaterAgglomerate::gsub	(	int &	,
		double	[],
		double &
	)

protectedvirtual

Define the boundary conditions.

There are 4 boundary conditions. Note that i refers to the ith boundary condition. See COLDAE.f

Implements FuelCell::ApplicationCore::DAEWrapper.

static void FuelCellShop::MicroScale::WaterAgglomerate::gsub_wrapper	(	int &	,
		double	[],
		double &
	)

staticprotected

void FuelCellShop::MicroScale::WaterAgglomerate::guess	(	double &	,
		double	[],
		double	[],
		double	[]
	)

protectedvirtual

The initial guess.

This is optional, but a good idea for this problem. If we do not provide this, CODAE will use a constant of 0.0 for an initial guess.

Implements FuelCell::ApplicationCore::DAEWrapper.

static void FuelCellShop::MicroScale::WaterAgglomerate::guess_wrapper	(	double &	,
		double	[],
		double	[],
		double	[]
	)

staticprotected

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

inlineprotectedvirtual

Reimplemented from FuelCellShop::MicroScale::NumericalAgglomerateBase.

Reimplemented in FuelCellShop::MicroScale::HybridAgglomerate.

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

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void FuelCellShop::MicroScale::WaterAgglomerate::set_structure ( )

protectedvirtual

Set the composition and structure of the agglomerate.

Implements FuelCellShop::MicroScale::MicroScaleBase.

void FuelCellShop::MicroScale::WaterAgglomerate::setup_DAE_solver ( )

protectedvirtual

Setup the variables in the problem required by the DAE Solver.

Implements FuelCell::ApplicationCore::DAEWrapper.

Member Data Documentation

const std::string FuelCellShop::MicroScale::WaterAgglomerate::concrete_name

static

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

double FuelCellShop::MicroScale::WaterAgglomerate::core_charge_factor

protected

Referenced by initialize().

double FuelCellShop::MicroScale::WaterAgglomerate::D_H_NAF

protected

Proton Diffusivity in Nafion and water.

double FuelCellShop::MicroScale::WaterAgglomerate::D_H_Water

protected

double FuelCellShop::MicroScale::WaterAgglomerate::D_O2_N

protected

Oxygen Diffusivity in Nafion and water.

std::vector<std::string> FuelCellShop::MicroScale::WaterAgglomerate::derivative_flags

protected

double FuelCellShop::MicroScale::WaterAgglomerate::DO2_Water

protected

double FuelCellShop::MicroScale::WaterAgglomerate::H_tol

protected

absolute tolerance in proton concentration

double FuelCellShop::MicroScale::WaterAgglomerate::HO2N

protected

Henry's Constant for oxygen in nafion.

double FuelCellShop::MicroScale::WaterAgglomerate::lambda

protected

double FuelCellShop::MicroScale::WaterAgglomerate::lambda2

protected

WaterAgglomerate const* FuelCellShop::MicroScale::WaterAgglomerate::PROTOTYPE

staticprotected

double FuelCellShop::MicroScale::WaterAgglomerate::rel_permittivity_Naf

protected

double FuelCellShop::MicroScale::WaterAgglomerate::rel_permittivity_water

protected

FuelCellShop::Material::LiquidWater FuelCellShop::MicroScale::WaterAgglomerate::water

protected

Object to store information on water, necessary for water filled agglomerate.

Referenced by FuelCellShop::MicroScale::HybridAgglomerate::declare_parameters(), declare_parameters(), FuelCellShop::MicroScale::HybridAgglomerate::initialize(), and initialize().

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

agglomerate_water_1D.h

Public Member Functions

Static Public Attributes

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Instance Delivery

Additional Inherited Members

Detailed Description

Input parameters

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation