yaeos__models_ge_base Module

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)

Arguments

Type	Intent	Optional	Attributes		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	Optional	Attributes		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

Arguments

Type	Intent	Optional	Attributes		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