#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")

	Isotherm ()
	Default constructor. More...

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 (unsigned int n_points, double table_limit)

void	clear_table ()

void	compute (double &c_aqua, double &c_sorbed)

void	interpolate (double &c_aqua, double &c_sorbed)

bool	is_precomputed (void)

double	table_limit (void) const
	Getter for table limit (limit aqueous concentration). More...

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

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

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)

double	get_total_mass (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_
	Concentration in liquid phase for limit of the interpolation table. More...

bool	limited_solubility_on_
	Solubility limit flag. More...

double	solubility_limit_
	Concentration limit in liquid phase (solubility limit). 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_

std::vector< double >	interpolation_table

double	total_mass_step_

Detailed Description

Class describing one isotherm with possibly precalculated interpolation table.

Definition at line 158 of file isotherm.hh.

Member Enumeration Documentation

◆ SorptionType

enum Isotherm::SorptionType

Type of adsorption isotherm.

Enumerator
none
linear
freundlich
langmuir

Definition at line 174 of file isotherm.hh.

Constructor & Destructor Documentation

◆ Isotherm()

Isotherm::Isotherm ( )

Default constructor.

Definition at line 32 of file isotherm.cc.

Member Function Documentation

◆ clear_table()

void Isotherm::clear_table ( )

Clears the interpolation table and resets the table limit. (That means, no interpolation takes place in the computation.)

Definition at line 37 of file isotherm.cc.

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◆ compute()

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

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

Definition at line 68 of file isotherm.cc.

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◆ compute_projection()

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

protected

Update concentrations using interopolation.

Definition at line 100 of file isotherm.cc.

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◆ DECLARE_EXCEPTION() [1/2]

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
	)

◆ DECLARE_EXCEPTION() [2/2]

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"
	)

◆ get_total_mass()

double Isotherm::get_total_mass ( ConcPair conc )

protected

Definition at line 62 of file isotherm.cc.

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◆ interpolate()

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

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 84 of file isotherm.cc.

◆ is_precomputed()

bool Isotherm::is_precomputed ( void )

inline

Returns true if interpolation table is created.

Definition at line 239 of file isotherm.hh.

◆ make_table() [1/3]

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 217 of file isotherm.cc.

◆ make_table() [2/3]

template<>

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

Definition at line 247 of file isotherm.cc.

◆ make_table() [3/3]

void Isotherm::make_table	(	unsigned int	n_points,
		double	table_limit
	)

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

Parameters

n_points	is the size of the table
table_limit	is the limit value of aqueous concentration

Definition at line 259 of file isotherm.cc.

◆ precipitate()

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

protected

Modify concentrations after adsorption for limited solubility.

Definition at line 127 of file isotherm.cc.

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◆ reinit()

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
	)

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	- solubility limit (limit aqueous concentration)
mult_coef	- multiplicative coefficient of the isotherm (all isotherms have one)
second_coef	- possibly second parameter of the isotherm

Definition at line 44 of file isotherm.cc.

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◆ solve_conc() [1/3]

template<class Func >

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

protected

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 137 of file isotherm.cc.

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◆ solve_conc() [2/3]

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

protected

Dispatch isotherm type and use appropriate template.

Definition at line 183 of file isotherm.cc.

◆ solve_conc() [3/3]

template<>

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

Definition at line 177 of file isotherm.cc.

◆ table_limit()

double Isotherm::table_limit ( void ) const

inline

Getter for table limit (limit aqueous concentration).

Definition at line 244 of file isotherm.hh.

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◆ TYPEDEF_ERR_INFO() [1/2]

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

◆ TYPEDEF_ERR_INFO() [2/2]

Isotherm::TYPEDEF_ERR_INFO	(	EI_TotalMass	,
		double
	)

Member Data Documentation

◆ adsorption_type_

enum SorptionType Isotherm::adsorption_type_

protected

Type of isotherm.

Definition at line 274 of file isotherm.hh.

◆ interpolation_table

std::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 309 of file isotherm.hh.

◆ inv_scale_aqua_

double Isotherm::inv_scale_aqua_

protected

reciprocal values

Definition at line 304 of file isotherm.hh.

◆ inv_scale_sorbed_

double Isotherm::inv_scale_sorbed_

protected

Definition at line 304 of file isotherm.hh.

◆ limited_solubility_on_

bool Isotherm::limited_solubility_on_

protected

Solubility limit flag.

Definition at line 293 of file isotherm.hh.

◆ mult_coef_

double Isotherm::mult_coef_

protected

Multiplication parameter of the isotherm.

Definition at line 284 of file isotherm.hh.

◆ rho_aqua_

double Isotherm::rho_aqua_

protected

density of the solvent

Definition at line 298 of file isotherm.hh.

◆ scale_aqua_

double Isotherm::scale_aqua_

protected

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

Definition at line 300 of file isotherm.hh.

◆ scale_sorbed_

double Isotherm::scale_sorbed_

protected

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

Definition at line 302 of file isotherm.hh.

◆ second_coef_

double Isotherm::second_coef_

protected

Optional secod parameter of the isotherm.

Definition at line 287 of file isotherm.hh.

◆ solubility_limit_

double Isotherm::solubility_limit_

protected

Concentration limit in liquid phase (solubility limit).

Definition at line 295 of file isotherm.hh.

◆ table_limit_

double Isotherm::table_limit_

protected

Concentration in liquid phase for limit of the interpolation table.

Definition at line 290 of file isotherm.hh.

◆ total_mass_step_

double Isotherm::total_mass_step_

protected

Step on the rotated X axes (total mass).

Definition at line 313 of file isotherm.hh.

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

/home/runner/work/flow123d/flow123d/src/reaction/isotherm.hh
/home/runner/work/flow123d/flow123d/src/reaction/isotherm.cc

Classes

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Enumeration Documentation

◆ SorptionType

Constructor & Destructor Documentation

◆ Isotherm()

Member Function Documentation

◆ clear_table()

◆ compute()

◆ compute_projection()

◆ DECLARE_EXCEPTION() [1/2]

◆ DECLARE_EXCEPTION() [2/2]

◆ get_total_mass()

◆ interpolate()

◆ is_precomputed()

◆ make_table() [1/3]

◆ make_table() [2/3]

◆ make_table() [3/3]

◆ precipitate()

◆ reinit()

◆ solve_conc() [1/3]

◆ solve_conc() [2/3]

◆ solve_conc() [3/3]

◆ table_limit()

◆ TYPEDEF_ERR_INFO() [1/2]

◆ TYPEDEF_ERR_INFO() [2/2]

Member Data Documentation

◆ adsorption_type_

◆ interpolation_table

◆ inv_scale_aqua_

◆ inv_scale_sorbed_

◆ limited_solubility_on_

◆ mult_coef_

◆ rho_aqua_

◆ scale_aqua_

◆ scale_sorbed_

◆ second_coef_

◆ solubility_limit_

◆ table_limit_

◆ total_mass_step_