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Isotherm Class Reference

#include <isotherm.hh>

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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

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_pointsis the size of the table
table_limitis 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: