type, public :: GeGCModelParameters

GeGCModelParameters

$G^E$ group contribution model parameters container

Description

Type to represent a UNIFAC like models parameters. The type must be provided with the subgroups ids, maingroups ids, subgroups Rs, subgroups Qs, subgroups maingroups, and maingroups interaction parameters. Specifically, the type requires $a_{ij}$ , $b_{ij}$ , and $c_{ij}$ for the maingroups interaction parameters. In the case of the classic UNIFAC model that only requires $a_{ij}$ parameters, the $b_{ij}$ and $c_{ij}$ must be set as null matrixes. The documentation and source code of yaeos UNIFACParameters function could be consulted to understand how to instantiate a GeGCModelParameters object with the classic liquid-vapor UNIFAC parameters defined in DDBST.

References

Dortmund Data Bank Software & Separation Technology

Components

Type	Visibility	Attributes		Name
real(kind=pr),	public,	allocatable	::	maingroups_aij(:,:)	Maingroup $a_{ij}$ interaction parameters matrix
real(kind=pr),	public,	allocatable	::	maingroups_bij(:,:)	Maingroup $b_{ij}$ interaction parameters matrix
real(kind=pr),	public,	allocatable	::	maingroups_cij(:,:)	Maingroup $c_{ij}$ interaction parameters matrix
integer,	public,	allocatable	::	maingroups_ids(:)	ID of each model’s maingroup
real(kind=pr),	public,	allocatable	::	subgroups_Qs(:)	$Q$ value of each subgroup
real(kind=pr),	public,	allocatable	::	subgroups_Rs(:)	$R$ value of each subgroup
integer,	public,	allocatable	::	subgroups_ids(:)	ID of each model’s subgroup
integer,	public,	allocatable	::	subgroups_maingroups(:)	Maingroup of each subgroup

Type-Bound Procedures

procedure, public :: check_consistency

public subroutine check_consistency(self)

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters),	intent(in)			::	self

procedure, public :: get_maingroup_index

public function get_maingroup_index(self, maingroup_id) result(maingroup_idx)

Get index of the maingoup with id: maingoup_id

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	maingroup_id	ID of the subgroup

Return Value integer

Index of the maingroup on the self%maingroups_ids vector

procedure, public :: get_maingroups_aij

public function get_maingroups_aij(self, maingroup_i_id, maingroup_j_id) result(aij)

Get the interaction parameter $a_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	maingroup_i_id	ID of the maingroup `i`
integer,	intent(in)	::	maingroup_j_id	ID of the maingroup `j`

Return Value real(kind=pr)

Interaction parameter $a_{ij}$

procedure, public :: get_maingroups_bij

public function get_maingroups_bij(self, maingroup_i_id, maingroup_j_id) result(bij)

Get the interaction parameter $b_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	maingroup_i_id	ID of the maingroup `i`
integer,	intent(in)	::	maingroup_j_id	ID of the maingroup `j`

Return Value real(kind=pr)

Interaction parameter $b_{ij}$

procedure, public :: get_maingroups_cij

public function get_maingroups_cij(self, maingroup_i_id, maingroup_j_id) result(cij)

Get the interaction parameter $c_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	maingroup_i_id	ID of the maingroup `i`
integer,	intent(in)	::	maingroup_j_id	ID of the maingroup `j`

Return Value real(kind=pr)

Interaction parameter $c_{ij}$

procedure, public :: get_subgroup_Q

public function get_subgroup_Q(self, subgroup_id) result(subgroup_Q)

Get the subgroup’s $Q$ value

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value real(kind=pr)

$Q$ value of the subgroup

procedure, public :: get_subgroup_R

public function get_subgroup_R(self, subgroup_id) result(subgroup_R)

Get the subgroup’s $R$ value

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value real(kind=pr)

$R$ value of the subgroup

procedure, public :: get_subgroup_index

public function get_subgroup_index(self, subgroup_id) result(subgroup_idx)

Get index of the subgroup with id: subgroup_id

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value integer

Index of the subgroup on the self%subgroups_ids vector

procedure, public :: get_subgroup_maingroup

public function get_subgroup_maingroup(self, subgroup_id) result(subgroup_maingroup)

Get the subgroup’s maingroup

Arguments

Type	Intent	Optional	Attributes		Name
class(GeGCModelParameters)				::	self
integer,	intent(in)			::	subgroup_id	ID of the subgroup

Return Value integer

Maingroup of the subgroup

procedure, public :: get_subgroups_aij

public function get_subgroups_aij(self, subgroup_i_id, subgroup_j_id) result(aij)

Get the interaction parameter $a_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	subgroup_i_id	ID of the subgroup `i`
integer,	intent(in)	::	subgroup_j_id	ID of the subgroup `j`

Return Value real(kind=pr)

Interaction parameter $a_{ij}$

procedure, public :: get_subgroups_bij

public function get_subgroups_bij(self, subgroup_i_id, subgroup_j_id) result(bij)

Get the interaction parameter $b_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	subgroup_i_id	ID of the subgroup `i`
integer,	intent(in)	::	subgroup_j_id	ID of the subgroup `j`

Return Value real(kind=pr)

Interaction parameter $b_{ij}$

procedure, public :: get_subgroups_cij

public function get_subgroups_cij(self, subgroup_i_id, subgroup_j_id) result(cij)

Get the interaction parameter $c_{ij}$

Arguments

Type	Intent		Name
class(GeGCModelParameters)		::	self
integer,	intent(in)	::	subgroup_i_id	ID of the subgroup `i`
integer,	intent(in)	::	subgroup_j_id	ID of the subgroup `j`

Return Value real(kind=pr)

Interaction parameter $c_{ij}$

GeGCModelParameters Derived Type

Contents

Variables

Type-Bound Procedures

type, public :: GeGCModelParameters

GeGCModelParameters

Description

References

Components

Type-Bound Procedures

procedure, public :: check_consistency

public subroutine check_consistency(self)

Arguments

procedure, public :: get_maingroup_index

public function get_maingroup_index(self, maingroup_id) result(maingroup_idx)

Arguments

Return Value integer

procedure, public :: get_maingroups_aij

public function get_maingroups_aij(self, maingroup_i_id, maingroup_j_id) result(aij)

Arguments

Return Value real(kind=pr)

procedure, public :: get_maingroups_bij

public function get_maingroups_bij(self, maingroup_i_id, maingroup_j_id) result(bij)

Arguments

Return Value real(kind=pr)

procedure, public :: get_maingroups_cij

public function get_maingroups_cij(self, maingroup_i_id, maingroup_j_id) result(cij)

Arguments

Return Value real(kind=pr)

procedure, public :: get_subgroup_Q

public function get_subgroup_Q(self, subgroup_id) result(subgroup_Q)

Arguments

Return Value real(kind=pr)

procedure, public :: get_subgroup_R

public function get_subgroup_R(self, subgroup_id) result(subgroup_R)

Arguments

Return Value real(kind=pr)

procedure, public :: get_subgroup_index

public function get_subgroup_index(self, subgroup_id) result(subgroup_idx)

Arguments

Return Value integer

procedure, public :: get_subgroup_maingroup

public function get_subgroup_maingroup(self, subgroup_id) result(subgroup_maingroup)

Arguments

Return Value integer

procedure, public :: get_subgroups_aij

public function get_subgroups_aij(self, subgroup_i_id, subgroup_j_id) result(aij)

Arguments

Return Value real(kind=pr)

procedure, public :: get_subgroups_bij

public function get_subgroups_bij(self, subgroup_i_id, subgroup_j_id) result(bij)

Arguments

Return Value real(kind=pr)

procedure, public :: get_subgroups_cij

public function get_subgroups_cij(self, subgroup_i_id, subgroup_j_id) result(cij)

Arguments

Return Value real(kind=pr)