yaeos__models_ge_gc_td Module

Uses

- yaeos__constants
- yaeos__models_ge_group_contribution_groups

Abstract Interfaces

abstract interface

public subroutine temperature_dependence(self, systems_groups, T, psi, dpsi_dt, dpsi_dt2)

temperature_dependence interface

Interface subroutine for UNIFAC models temperature dependent functions

Arguments

Type	Intent	Optional	Attributes		Name
class(PsiFunction)				::	self	PsiFunction type variable
class(Groups)				::	systems_groups	Groups type variable containig all the system’s groups. See the `groups_stew` variable on the `UNIFAC` documentation.
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	psi(:,:)	$\psi(T)$
real(kind=pr),	intent(out),	optional		::	dpsi_dt(:,:)	$\frac{d \psi (T)}{dT}$
real(kind=pr),	intent(out),	optional		::	dpsi_dt2(:,:)	$\frac{d^2 \psi (T)}{dT^2}$

Derived Types

type, public, abstract :: PsiFunction

UNIFAC $\psi(T)$ functions abstract type

Read more…

Type-Bound Procedures

procedure(temperature_dependence), public, deferred :: psi

type, public, extends(PsiFunction) :: QuadraticPsi

Components

Type	Visibility	Attributes		Name		Initial
real(kind=pr),	public,	allocatable	::	Aij(:,:)
real(kind=pr),	public,	allocatable	::	Bij(:,:)
real(kind=pr),	public,	allocatable	::	Cij(:,:)

Type-Bound Procedures

procedure, public :: psi => Quadratic_temperature_dependence

type, public, extends(PsiFunction) :: UNIFACPsi

$\psi_{ij}(T) = \exp(-\frac{A_{ij}}{T})$

Components

Type	Visibility	Attributes		Name		Initial
real(kind=pr),	public,	allocatable	::	Aij(:,:)

Type-Bound Procedures

procedure, public :: psi => UNIFAC_temperature_dependence

Subroutines

public subroutine Quadratic_temperature_dependence(self, systems_groups, T, psi, dpsi_dt, dpsi_dt2)

Read more…

Arguments

Type	Intent	Optional	Attributes		Name
class(QuadraticPsi)				::	self	$\psi$ function
class(Groups)				::	systems_groups	Groups in the system
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	psi(:,:)	$\psi$
real(kind=pr),	intent(out),	optional		::	dpsi_dt(:,:)	$\frac{d \psi}{dT}$
real(kind=pr),	intent(out),	optional		::	dpsi_dt2(:,:)	$\frac{d^2 \psi}{dT^2}$

public subroutine UNIFAC_temperature_dependence(self, systems_groups, T, psi, dpsi_dt, dpsi_dt2)

Implementation of the $\psi(T)$ function of the UNIFAC model.

Arguments

Type	Intent	Optional	Attributes		Name
class(UNIFACPsi)				::	self	$\psi$ function
class(Groups)				::	systems_groups	Groups in the system
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	psi(:,:)	$\psi$
real(kind=pr),	intent(out),	optional		::	dpsi_dt(:,:)	$\frac{d \psi}{dT}$
real(kind=pr),	intent(out),	optional		::	dpsi_dt2(:,:)	$\frac{d^2 \psi}{dT^2}$