yaeos__models_ge Module

Excess Gibbs Models.

Uses

- yaeos__constants
- yaeos__models_base

Abstract Interfaces

abstract interface

public subroutine excess_gibbs(self, n, T, Ge, GeT, GeT2, Gen, GeTn, Gen2)

Calculate Excess Gibbs and its derivatives.

Arguments

Type	Intent	Optional	Attributes		Name
class(GeModel),	intent(in)			::	self	Model
real(kind=pr),	intent(in)			::	n(:)	Moles vector
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	Ge	Excess Gibbs free energy
real(kind=pr),	intent(out),	optional		::	GeT	$\frac{dG^E}{dT}$
real(kind=pr),	intent(out),	optional		::	GeT2	$\frac{d^2G^E}{dT^2}$
real(kind=pr),	intent(out),	optional		::	Gen(size(n))	$\frac{dG^E}{dn}$
real(kind=pr),	intent(out),	optional		::	GeTn(size(n))	$\frac{d^2G^E}{dTdn}$
real(kind=pr),	intent(out),	optional		::	Gen2(size(n),size(n))	$\frac{d^2G^E}{dn^2}$

Derived Types

type, public, abstract, extends(BaseModel) :: GeModel

Excess Gibbs energy model.

Components

Type	Visibility	Attributes		Name		Initial
type(Substances),	public		::	components			Substances contained in the module

Type-Bound Procedures

procedure, public :: excess_enthalpy
procedure, public :: excess_entropy
procedure(excess_gibbs), public, deferred :: excess_gibbs
procedure, public :: ln_activity_coefficient

Subroutines

public subroutine excess_enthalpy(self, n, T, He, HeT, Hen)

Calculate Excess enthalpy and its derivatives.

Arguments

Type	Intent	Optional	Attributes		Name
class(GeModel),	intent(in)			::	self	Model
real(kind=pr),	intent(in)			::	n(:)	Moles vector
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	He	Excess enthalpy
real(kind=pr),	intent(out),	optional		::	HeT	$\frac{dH^E}{dT}$
real(kind=pr),	intent(out),	optional		::	Hen(:)	$\frac{dH^E}{dn}$

public subroutine excess_entropy(self, n, T, Se, SeT, Sen)

Calculate Excess entropy and its derivatives.

Arguments

Type	Intent	Optional	Attributes		Name
class(GeModel),	intent(in)			::	self	Model
real(kind=pr),	intent(in)			::	n(:)	Moles vector
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	Se	Excess entropy
real(kind=pr),	intent(out),	optional		::	SeT	$\frac{dS^E}{dT}$
real(kind=pr),	intent(out),	optional		::	Sen(:)	$\frac{dS^E}{dn}$

public subroutine ln_activity_coefficient(self, n, T, lngamma, dlngammadT, dlngammadn)

Calculate natural logarithm of activity coefficients.

Arguments

Type	Intent	Optional	Attributes		Name
class(GeModel),	intent(in)			::	self	Model
real(kind=pr),	intent(in)			::	n(:)	Moles vector
real(kind=pr),	intent(in)			::	T	Temperature [K]
real(kind=pr),	intent(out),	optional		::	lngamma(:)	Natural logarithm of activity coefficients
real(kind=pr),	intent(out),	optional		::	dlngammadT(size(n))	$\frac{d\ln \gamma_i}{dT}$
real(kind=pr),	intent(out),	optional		::	dlngammadn(size(n),size(n))	$\frac{d\ln \gamma_i}{dn_j}$