Detailed Description

Definition at line 18 of file UNIFAC.h.

#include <UNIFAC.h>

Public Member Functions
	UNIFACMixture (const UNIFACLibrary::UNIFACParameterLibrary &library, const double T_r)

void	set_interaction_parameters ()
	Set all the interaction parameters between groups. More...

void	set_interaction_parameter (const std::size_t mgi1, const std::size_t mgi2, const std::string &parameter, const double value)

double	get_interaction_parameter (const std::size_t mgi1, const std::size_t mgi2, const std::string &parameter)
	Get one of the mgi-mgi interaction pairs. More...

void	set_mole_fractions (const std::vector< double > &z)
	Set the mole fractions of the components in the mixtures (not the groups) More...

const std::vector< double > &	get_mole_fractions ()
	Get the mole fractions of the components in the mixtures (not the groups) More...

void	set_temperature (const double T)
	Set the temperature of the components in the mixtures (not the groups) More...

double	get_temperature () const
	Get the temperature. More...

double	Psi (std::size_t sgi1, std::size_t sgi2) const

double	theta_pure (std::size_t i, std::size_t sgi) const

void	activity_coefficients (double tau, const std::vector< double > &z, std::vector< double > &gamma)

double	ln_gamma_R (const double tau, std::size_t i, std::size_t itau)

std::size_t	group_count (std::size_t i, std::size_t sgi) const

void	add_component (const UNIFACLibrary::Component &comp)
	Add a component with the defined groups defined by (count, sgi) pairs. More...

void	set_components (const std::string &identifier_type, std::vector< std::string > identifiers)

const std::vector< UNIFACLibrary::Component > &	get_components ()

void	set_pure_data ()
	Calculate the parameters X and theta for the pure components, which does not depend on temperature nor molar fraction. More...

void	set_Q_k (const size_t sgi, const double value)
	Modify the surface parameter Q_k of the sub group sgi. More...

double	get_Q_k (const size_t sgi) const
	Get the surface parameter Q_k of the sub group sgi. More...

Constructor & Destructor Documentation

◆ UNIFACMixture()

UNIFAC::UNIFACMixture::UNIFACMixture	(	const UNIFACLibrary::UNIFACParameterLibrary &	library,
		const double	T_r
	)

inline

Definition at line 54 of file UNIFAC.h.

Member Function Documentation

◆ activity_coefficients()

void UNIFAC::UNIFACMixture::activity_coefficients	(	double	tau,
		const std::vector< double > &	z,
		std::vector< double > &	gamma
	)

Definition at line 218 of file UNIFAC.cpp.

◆ add_component()

void UNIFAC::UNIFACMixture::add_component ( const UNIFACLibrary::Component & comp )

Add a component with the defined groups defined by (count, sgi) pairs.

Definition at line 250 of file UNIFAC.cpp.

◆ get_components()

const std::vector<UNIFACLibrary::Component>& UNIFAC::UNIFACMixture::get_components ( )

inline

Definition at line 98 of file UNIFAC.h.

◆ get_interaction_parameter()

double UNIFAC::UNIFACMixture::get_interaction_parameter	(	const std::size_t	mgi1,
		const std::size_t	mgi2,
		const std::string &	parameter
	)

Get one of the mgi-mgi interaction pairs.

Definition at line 37 of file UNIFAC.cpp.

◆ get_mole_fractions()

const std::vector<double>& UNIFAC::UNIFACMixture::get_mole_fractions ( void )

inline

Get the mole fractions of the components in the mixtures (not the groups)

Definition at line 71 of file UNIFAC.h.

◆ get_Q_k()

double UNIFAC::UNIFACMixture::get_Q_k ( const size_t sgi ) const

Get the surface parameter Q_k of the sub group sgi.

Modify the surface parameter Q_k of the sub group sgi.

Definition at line 324 of file UNIFAC.cpp.

◆ get_temperature()

double UNIFAC::UNIFACMixture::get_temperature ( ) const

inline

Get the temperature.

Definition at line 79 of file UNIFAC.h.

◆ group_count()

std::size_t UNIFAC::UNIFACMixture::group_count	(	std::size_t	i,
		std::size_t	sgi
	)		const

Definition at line 122 of file UNIFAC.cpp.

◆ ln_gamma_R()

double UNIFAC::UNIFACMixture::ln_gamma_R	(	const double	tau,
		std::size_t	i,
		std::size_t	itau
	)

Definition at line 201 of file UNIFAC.cpp.

◆ Psi()

double UNIFAC::UNIFACMixture::Psi	(	std::size_t	sgi1,
		std::size_t	sgi2
	)		const

Definition at line 101 of file UNIFAC.cpp.

◆ set_components()

void UNIFAC::UNIFACMixture::set_components	(	const std::string &	identifier_type,
		std::vector< std::string >	identifiers
	)

Calculate the parameters X and theta for the pure components, which does not depend on temperature nor molar fraction

Definition at line 257 of file UNIFAC.cpp.

◆ set_interaction_parameter()

void UNIFAC::UNIFACMixture::set_interaction_parameter	(	const std::size_t	mgi1,
		const std::size_t	mgi2,
		const std::string &	parameter,
		const double	value
	)

Definition at line 25 of file UNIFAC.cpp.

◆ set_interaction_parameters()

void UNIFAC::UNIFACMixture::set_interaction_parameters ( )

Set all the interaction parameters between groups.

Parameters

subgroups A vector of the set of the unique Group forming the mixture - these permutations represent the set of posisble binary interactions

Definition at line 3 of file UNIFAC.cpp.

◆ set_mole_fractions()

void UNIFAC::UNIFACMixture::set_mole_fractions ( const std::vector< double > & z )

Set the mole fractions of the components in the mixtures (not the groups)

Calculations for each group in the total mixture

Now come back through and divide by the sum(z_i*count) for this fluid

Now come back through and divide by the sum(X*Q) for this fluid

Definition at line 55 of file UNIFAC.cpp.

◆ set_pure_data()

void UNIFAC::UNIFACMixture::set_pure_data ( )

Calculate the parameters X and theta for the pure components, which does not depend on temperature nor molar fraction.

Now come back through and divide by the total # groups for this fluid

Now come back through and divide by the sum(X*Q) for this fluid

Definition at line 275 of file UNIFAC.cpp.

◆ set_Q_k()

void UNIFAC::UNIFACMixture::set_Q_k	(	const size_t	sgi,
		const double	value
	)

Modify the surface parameter Q_k of the sub group sgi.

Re-calculate the parameters X and theta for the pure components, which does not depend on temperature nor molar fraction

Definition at line 310 of file UNIFAC.cpp.

◆ set_temperature()

void UNIFAC::UNIFACMixture::set_temperature ( const double T )

Set the temperature of the components in the mixtures (not the groups)

Definition at line 136 of file UNIFAC.cpp.

◆ theta_pure()

double UNIFAC::UNIFACMixture::theta_pure	(	std::size_t	i,
		std::size_t	sgi
	)		const

Definition at line 132 of file UNIFAC.cpp.

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

src/Backends/Cubics/UNIFAC.h
src/Backends/Cubics/UNIFAC.cpp

Detailed Description

Public Member Functions

Constructor & Destructor Documentation

◆ UNIFACMixture()

Member Function Documentation

◆ activity_coefficients()

◆ add_component()

◆ get_components()

◆ get_interaction_parameter()

◆ get_mole_fractions()

◆ get_Q_k()

◆ get_temperature()

◆ group_count()

◆ ln_gamma_R()

◆ Psi()

◆ set_components()

◆ set_interaction_parameter()

◆ set_interaction_parameters()

◆ set_mole_fractions()

◆ set_pure_data()

◆ set_Q_k()

◆ set_temperature()

◆ theta_pure()