yaeos__models_ge_base

Base module for excess Gibbs energy models in YAEOS This module provides implementations of excess Gibbs energy models using only Fortran native types.

Uses

- yaeos__constants

Subroutines

public subroutine nrtl_hv_ge(n, T, b, alpha, tau, dtaudt, dtaudt2, Ge, Gen, GeT, GeT2, GeTn, Gen2)

This subroutine calculates the excess Gibbs energy $G^E$ and its derivatives for a mixture using the NRTL model modified by Huron and Vidal. The NRTL model accounts for non-ideal interactions between components in a mixture. The expression for the excess Gibbs energy is:

Arguments

Type	Intent	Optional		Name
real(kind=pr),	intent(in)		::	n(:)	Number of moles vector.
real(kind=pr),	intent(in)		::	T	Temperature [K]
real(kind=pr),	intent(in)		::	b(:)	$b$ parameter
real(kind=pr),	intent(in)		::	alpha(:,:)	$alpha$ matrix
real(kind=pr),	intent(in)		::	tau(:,:)	$\tau$ matrix
real(kind=pr),	intent(in)		::	dtaudt(:,:)	First derivative of $\tau$ with respect to temperature
real(kind=pr),	intent(in)		::	dtaudt2(:,:)	Second derivative of $\tau$ with respect to temperature
real(kind=pr),	intent(out),	optional	::	Ge	Excess Gibbs energy
real(kind=pr),	intent(out),	optional	::	Gen(:)	Excess Gibbs energy derivative with repect to number of moles
real(kind=pr),	intent(out),	optional	::	GeT	Excess Gibbs energy derivative with respect to temperature
real(kind=pr),	intent(out),	optional	::	GeT2	Excess Gibbs energy second derivative with respect to temperature
real(kind=pr),	intent(out),	optional	::	GeTn(:)	Excess Gibbs energy derivative with respect to temperature and number of moles
real(kind=pr),	intent(out),	optional	::	Gen2(:,:)	Excess Gibbs energy second derivative with respect to number of moles

public elemental subroutine nrtl_hv_tdep(T, gij, tau, dtaudt, dtaudt2)

Temperature dependent parameters for NRTL model

Arguments

Type	Intent		Name
real(kind=pr),	intent(in)	::	T	Temperature [K]
real(kind=pr),	intent(in)	::	gij	Interaction parameters
real(kind=pr),	intent(out)	::	tau	$\tau$ matrix
real(kind=pr),	intent(out)	::	dtaudt	First derivative of $\tau$ with respect to temperature
real(kind=pr),	intent(out)	::	dtaudt2	Second derivative of $\tau$ with respect to temperature

public elemental subroutine nrtl_hv_tdep_linear(T, A, B, tau, dtaudt, dtaudt2)

Temperature dependent parameters for NRTL model. The temperature dependence is linear:

Arguments

Type	Intent		Name
real(kind=pr),	intent(in)	::	T	Temperature [K]
real(kind=pr),	intent(in)	::	A	Interaction parameters
real(kind=pr),	intent(in)	::	B	Interaction parameters
real(kind=pr),	intent(out)	::	tau	$\tau$ matrix
real(kind=pr),	intent(out)	::	dtaudt	First derivative of $\tau$ with respect to temperature
real(kind=pr),	intent(out)	::	dtaudt2	Second derivative of $\tau$ with respect to temperature

yaeos__models_ge_base Module

Contents

Subroutines

Uses

Subroutines

public subroutine nrtl_hv_ge(n, T, b, alpha, tau, dtaudt, dtaudt2, Ge, Gen, GeT, GeT2, GeTn, Gen2)

Arguments

public elemental subroutine nrtl_hv_tdep(T, gij, tau, dtaudt, dtaudt2)

Arguments

public elemental subroutine nrtl_hv_tdep_linear(T, A, B, tau, dtaudt, dtaudt2)

Arguments