UNIQUAC module

UNIQUAC (universal quasichemical) Excess Gibbs free energy model.

References

Maurer, G., & Prausnitz, J. M. (1978). On the derivation and extension of the UNIQUAC equation. Fluid Phase Equilibria, 2(2), 91-99.
Gmehling, Jurgen, Barbel Kolbe, Michael Kleiber, and Jurgen Rarey. Chemical Thermodynamics for Process Simulation. 1st edition. Weinheim: Wiley-VCH, 2012.
Caleb Bell and Contributors (2016-2024). Thermo: Chemical properties component of Chemical Engineering Design Library (ChEDL) https://github.com/CalebBell/thermo.

UNIQUAC (universal quasichemical) Excess Gibbs free energy model.

Type	Visibility	Attributes		Name		Initial
real(kind=pr),	public,	allocatable	::	aij(:,:)			Interaction parameters matrix $a_{ij}$
real(kind=pr),	public,	allocatable	::	bij(:,:)			Interaction parameters matrix $b_{ij}$
real(kind=pr),	public,	allocatable	::	cij(:,:)			Interaction parameters matrix $c_{ij}$
type(Substances),	public		::	components			Substances contained in the module
real(kind=pr),	public,	allocatable	::	dij(:,:)			Interaction parameters matrix $d_{ij}$
real(kind=pr),	public,	allocatable	::	eij(:,:)			Interaction parameters matrix $e_{ij}$
real(kind=pr),	public,	allocatable	::	qs(:)			Molecule’s relative areas $Q_i$
real(kind=pr),	public,	allocatable	::	rs(:)			Molecule’s relative volumes $R_i$
real(kind=pr),	public		::	z	=	10.0_pr	Model coordination number

procedure, public :: excess_gibbs
procedure, public :: ln_activity_coefficient
procedure, public :: taus

Instantiate a UNIQUAC model.

Type	Intent	Optional		Name
real(kind=pr),	intent(in)		::	qs(:)	Molecule’s relative volumes $Q_i$
real(kind=pr),	intent(in)		::	rs(size(qs))	Molecule’s relative areas $R_i$
real(kind=pr),	intent(in),	optional	::	aij(size(qs),size(qs))	Interaction parameters matrix $a_{ij}$ , zero matrix if no provided.
real(kind=pr),	intent(in),	optional	::	bij(size(qs),size(qs))	Interaction parameters matrix $b_{ij}$ , zero matrix if no provided.
real(kind=pr),	intent(in),	optional	::	cij(size(qs),size(qs))	Interaction parameters matrix $c_{ij}$ , zero matrix if no provided.
real(kind=pr),	intent(in),	optional	::	dij(size(qs),size(qs))	Interaction parameters matrix $d_{ij}$ , zero matrix if no provided.
real(kind=pr),	intent(in),	optional	::	eij(size(qs),size(qs))	Interaction parameters matrix $e_{ij}$ , zero matrix if no provided.

Calculate the excess Gibbs free energy and its derivatives of the UNIQUAC model.

Type	Intent	Optional		Name
class(UNIQUAC),	intent(in)		::	self	UNIQUAC model
real(kind=pr),	intent(in)		::	n(:)	Moles vector [mol]
real(kind=pr),	intent(in)		::	T	Temperature [K]
real(kind=pr),	intent(out),	optional	::	Ge	Excess Gibbs 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))	$\frac{d^2G^E}{dn^2}$

Calculate the temperature dependence term of the UNIQUAC model.

Type	Intent	Optional		Name
class(UNIQUAC),	intent(in)		::	self	UNIQUAC model
real(kind=pr),	intent(in)		::	T	Temperature [K]
real(kind=pr),	intent(out),	optional	::	tau(size(self%qs),size(self%qs))	UNIQUAC temperature dependence term
real(kind=pr),	intent(out),	optional	::	tauT(size(self%qs),size(self%qs))	$\frac{d\tau_{ij}}{dT}$
real(kind=pr),	intent(out),	optional	::	tauT2(size(self%qs),size(self%qs))	$\frac{d^2\tau_{ij}}{dT^2}$