#include <isotherm.hh>

Collaboration diagram for Isotherm:

Classes
struct	ConcPair
	Pair of soluted and adsorbed concentration. More...

Public Types
enum	SorptionType { none = 0, linear = 1, freundlich = 2, langmuir = 3 }
	Type of adsorption isotherm. More...

Public Member Functions
	TYPEDEF_ERR_INFO (EI_BoostMessage, std::string)

	DECLARE_EXCEPTION (ExcBoostSolver,<< "The Boost solver of nonlinear equation did not converge in sorption model.\n"<< "Check input at the following address for possible user error: \t"<< Input::EI_Address::val<< "\n""Solver message: \n"<< EI_BoostMessage::val)

	TYPEDEF_ERR_INFO (EI_TotalMass, double)

	DECLARE_EXCEPTION (ExcNegativeTotalMass,<< "The total mass in sorption model became negative during the computation (value: "<< EI_TotalMass::val<< ").\n"<< "Check input at the following address for possible user error: \t"<< Input::EI_Address::val<< "\n")

void	reinit (enum SorptionType sorption_type, bool limited_solubility_on, double aqua_density, double scale_aqua, double scale_sorbed, double c_aqua_limit, double mult_coef, double second_coef)

void	make_table (int n_points)

void	compute (double &c_aqua, double &c_sorbed)

void	interpolate (double &c_aqua, double &c_sorbed)

bool	is_precomputed (void)

template<>
Isotherm::ConcPair	solve_conc (Isotherm::ConcPair c_pair, const None &isotherm)

template<>
void	make_table (const None &isotherm, int n_steps)

template<>
Isotherm::ConcPair	solve_conc (Isotherm::ConcPair c_pair, const None &isotherm)

Protected Member Functions
template<class Func >
void	make_table (const Func &isotherm, int n_points)

template<class Func >
ConcPair	solve_conc (ConcPair c_pair, const Func &isotherm)

ConcPair	solve_conc (ConcPair conc)

ConcPair	compute_projection (ConcPair conc)

ConcPair	precipitate (ConcPair conc)

Protected Attributes
enum SorptionType	adsorption_type_
	Type of isotherm. More...

double	mult_coef_
	Multiplication parameter of the isotherm. More...

double	second_coef_
	Optional secod parameter of the isotherm. More...

double	table_limit_

bool	limited_solubility_on_
	Solubility limit flag. More...

double	rho_aqua_
	density of the solvent More...

double	scale_aqua_
	coefficient that convert soluted concentration to mass; porosity = k_W, originally rho_aqua*porosity = k_W More...

double	scale_sorbed_
	coefficient that convert adsorbed molar concentration to mass; molar_weight * rho_rock * (1 - porosity) = k_H More...

double	inv_scale_aqua_
	reciprocal values More...

double	inv_scale_sorbed_

vector< double >	interpolation_table

double	total_mass_step_

Detailed Description

Class describing one isotherm with possibly precalculated interpolation table.

Definition at line 146 of file isotherm.hh.

Member Enumeration Documentation

enum Isotherm::SorptionType

Type of adsorption isotherm.

Enumerator
none
linear
freundlich
langmuir

Definition at line 162 of file isotherm.hh.

Member Function Documentation

void Isotherm::compute	(	double &	c_aqua,
		double &	c_sorbed
	)

inline

Direct calculation of the equilibrium adsorption using a non-linear solver. reinit has to be called just before this method.

Definition at line 344 of file isotherm.hh.

Isotherm::ConcPair Isotherm::compute_projection ( Isotherm::ConcPair c_pair )

inlineprotected

Update concentrations using interopolation.

Definition at line 370 of file isotherm.hh.

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Isotherm::DECLARE_EXCEPTION	(	ExcBoostSolver	,
		<< "The Boost solver of nonlinear equation did not converge in sorption model.\n"<< "Check input at the following address for possible user error: \t"<< Input::EI_Address::val<< "\n""Solver message: \n"<< EI_BoostMessage::val
	)

Isotherm::DECLARE_EXCEPTION	(	ExcNegativeTotalMass	,
		<< "The total mass in sorption model became negative during the computation (value: "<< EI_TotalMass::val<< ").\n"<< "Check input at the following address for possible user error: \t"<< Input::EI_Address::val<< "\n"
	)

void Isotherm::interpolate	(	double &	c_aqua,
		double &	c_sorbed
	)

inline

Use interpolation to determine equilibrium state. Assumes previous call to make_table. If total mass is larger then table limit we either call precipitate (limit_solubility_on) or use direct computation.

Definition at line 358 of file isotherm.hh.

bool Isotherm::is_precomputed ( void )

inline

Returns true if interpolation table is created.

Definition at line 216 of file isotherm.hh.

void Isotherm::make_table	(	const None &	isotherm,
		int	n_steps
	)

Definition at line 54 of file isotherm.cc.

void Isotherm::make_table ( int n_points )

Create interpolation table for isotherm in rotated coordinate system with X axes given by total mass in both phases. Size of the table is the only parameter. Currently we support only linear interpolation. reinit has to be called just before this method.

Definition at line 11 of file isotherm.cc.

template<class Func >

void Isotherm::make_table	(	const Func &	isotherm,
		int	n_points
	)

protected

Implementation of interpolation construction for particular isotherm functor. Specialized for sorption 'none' - creates empty table.

Definition at line 473 of file isotherm.hh.

Isotherm::ConcPair Isotherm::precipitate ( Isotherm::ConcPair c_pair )

inlineprotected

Modify concentrations after adsorption for limited solubility.

Definition at line 395 of file isotherm.hh.

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void Isotherm::reinit	(	enum SorptionType	sorption_type,
		bool	limited_solubility_on,
		double	aqua_density,
		double	scale_aqua,
		double	scale_sorbed,
		double	c_aqua_limit,
		double	mult_coef,
		double	second_coef
	)

inline

Setting adsorption parameters for general isotherm. These parameters are then used either for creation of the interpolation table via make_table method or just one adsorption is computed through compute method. Provided parameters are:

Parameters

sorption_type	- type of isotherm
limited_solubility_on	- true if `c_aqua_limit` is solubility limit
aqua_density	- density of the liquid phase
scale_aqua	- generalized porosity, fraction of the space with liquid phase
scale_sorbed	- fraction of the space with the solid to which we adsorp
c_aqua_limit	- limit for interpolation table, possibly solubility limit
mult_coef	- multiplicative coefficient of the isotherm (all isotherms have one)
second_coef	- possibly second parameter of the isotherm

Definition at line 326 of file isotherm.hh.

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template<>

Isotherm::ConcPair Isotherm::solve_conc	(	Isotherm::ConcPair	c_pair,
		const None &	isotherm
	)

Definition at line 49 of file isotherm.cc.

template<class Func >

Isotherm::ConcPair Isotherm::solve_conc	(	Isotherm::ConcPair	c_pair,
		const Func &	isotherm
	)

inlineprotected

Find new values for concentrations in c_pair that has same total mass and lies on the isotherm (functor object). Specialized for sorption 'none' - returns unchanged c_pair.

Definition at line 404 of file isotherm.hh.

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Isotherm::ConcPair Isotherm::solve_conc ( Isotherm::ConcPair conc )

inlineprotected

Dispatch isotherm type and use appropriate template.

Definition at line 439 of file isotherm.hh.

template<>

Isotherm::ConcPair Isotherm::solve_conc	(	Isotherm::ConcPair	c_pair,
		const None &	isotherm
	)

Isotherm::TYPEDEF_ERR_INFO	(	EI_BoostMessage	,
		std::string
	)

Isotherm::TYPEDEF_ERR_INFO	(	EI_TotalMass	,
		double
	)

Member Data Documentation

enum SorptionType Isotherm::adsorption_type_

protected

Type of isotherm.

Definition at line 252 of file isotherm.hh.

vector<double> Isotherm::interpolation_table

protected

Interpolation table of isotherm in the rotated coordinates. The X axes of rotated system is total mass, the Y axes is perpendicular.

Definition at line 280 of file isotherm.hh.

double Isotherm::inv_scale_aqua_

protected

reciprocal values

Definition at line 275 of file isotherm.hh.

double Isotherm::inv_scale_sorbed_

protected

Definition at line 275 of file isotherm.hh.

bool Isotherm::limited_solubility_on_

protected

Solubility limit flag.

Definition at line 266 of file isotherm.hh.

double Isotherm::mult_coef_

protected

Multiplication parameter of the isotherm.

Definition at line 255 of file isotherm.hh.

double Isotherm::rho_aqua_

protected

density of the solvent

Definition at line 269 of file isotherm.hh.

double Isotherm::scale_aqua_

protected

coefficient that convert soluted concentration to mass; porosity = k_W, originally rho_aqua*porosity = k_W

Definition at line 271 of file isotherm.hh.

double Isotherm::scale_sorbed_

protected

coefficient that convert adsorbed molar concentration to mass; molar_weight * rho_rock * (1 - porosity) = k_H

Definition at line 273 of file isotherm.hh.

double Isotherm::second_coef_

protected

Optional secod parameter of the isotherm.

Definition at line 258 of file isotherm.hh.

double Isotherm::table_limit_

protected

Definition at line 263 of file isotherm.hh.

double Isotherm::total_mass_step_

protected

Step on the rotated X axes (total mass).

Definition at line 284 of file isotherm.hh.

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

/home/cygwin64/F123-windows-release/flow123d/src/reaction/isotherm.hh
/home/cygwin64/F123-windows-release/flow123d/src/reaction/isotherm.cc

Classes

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Enumeration Documentation

Member Function Documentation

Member Data Documentation