UNIQUAC Derived Type

type, public, extends(GeModel) :: UNIQUAC

UNIQUAC model

Description

UNIQUAC (universal quasichemical) Excess Gibbs free energy model.

With:

Example

use yaeos, only: pr, setup_uniquac, UNIQUAC

integer, parameter :: nc = 3

real(pr) :: rs(nc), qs(nc)
real(pr) :: b(nc, nc)
real(pr) :: n(nc)

real(pr) :: ln_gammas(nc), T

type(UNIQUAC) :: model

rs = [0.92_pr, 2.1055_pr, 3.1878_pr]
qs = [1.4_pr, 1.972_pr, 2.4_pr]

T = 298.15_pr

! Calculate bij from DUij. We need -DU/R to get bij
b(1, :) = [0.0_pr, -526.02_pr, -309.64_pr]
b(2, :) = [318.06_pr, 0.0_pr, 91.532_pr]
b(3, :) = [-1325.1_pr, -302.57_pr, 0.0_pr]

model = setup_uniquac(qs, rs, bij=b)

n = [0.8_pr, 0.1_pr, 0.2_pr]

call model%ln_activity_coefficient(n, T, ln_gammas)

print *, exp(ln_gammas) ! [8.856, 0.860, 1.425]

Components

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

Interaction parameters matrix

real(kind=pr), public, allocatable :: bij(:,:)

Interaction parameters matrix

real(kind=pr), public, allocatable :: cij(:,:)

Interaction parameters matrix

type(Substances), public :: components

Substances contained in the module
real(kind=pr), public, allocatable :: dij(:,:)

Interaction parameters matrix

real(kind=pr), public, allocatable :: eij(:,:)

Interaction parameters matrix

real(kind=pr), public, allocatable :: qs(:)

Molecule’s relative areas

real(kind=pr), public, allocatable :: rs(:)

Molecule’s relative volumes

real(kind=pr), public :: z = 10.0_pr

Model coordination number

Type-Bound Procedures

procedure, public :: excess_gibbs

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

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

    Arguments

    Type IntentOptional Attributes 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

    real(kind=pr), intent(out), optional :: GeT2

    real(kind=pr), intent(out), optional :: Gen(size(n))

    real(kind=pr), intent(out), optional :: GeTn(size(n))

    real(kind=pr), intent(out), optional :: Gen2(size(n),size(n))

procedure, public :: ln_activity_coefficient

  • public subroutine ln_activity_coefficient(self, n, T, lngamma)

    Arguments

    Type IntentOptional Attributes Name
    class(GeModel), intent(in) :: self
    real(kind=pr), intent(in) :: n(:)
    real(kind=pr), intent(in) :: T
    real(kind=pr), intent(out) :: lngamma(:)

procedure, public :: taus

  • public subroutine taus(self, T, tau, tauT, tauT2)

    Calculate the temperature dependence term of the UNIQUAC model.

    Arguments

    Type IntentOptional Attributes 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))

    real(kind=pr), intent(out), optional :: tauT2(size(self%qs),size(self%qs))