QMRTD Derived Type

type, public, extends(QMR) :: QMRTD


Inherits

type~~qmrtd~~InheritsGraph type~qmrtd QMRTD type~qmr QMR type~qmrtd->type~qmr type~cubicmixrule CubicMixRule type~qmr->type~cubicmixrule

Inherited by

type~~qmrtd~~InheritedByGraph type~qmrtd QMRTD type~sddlc sDDLC type~sddlc->type~qmrtd

Components

Type Visibility Attributes Name Initial
real(kind=pr), public, allocatable :: Tref(:,:)
logical, public :: dn2 = .false.

Calculate second order derivatives
logical, public :: is_D_ddlc = .false.

Mixing rule D parameter dependant on density
real(kind=pr), public, allocatable :: k(:,:)

Attractive Binary Interatction parameter matrix
real(kind=pr), public, allocatable :: k0(:,:)
real(kind=pr), public, allocatable :: l(:,:)

Repulsive Binary Interatction parameter matrix

Type-Bound Procedures

procedure, public :: Bmix

Repulsive parameter mixing rule

  • public subroutine Bmix(self, n, bi, B, dBi, dBij)

    Mixture repulsive parameter.

    Read more…

    Arguments

    Type IntentOptional Attributes Name
    class(QMR), intent(in) :: self

    Mixing rule object.
    real(kind=pr), intent(in) :: n(:)

    Moles vector.
    real(kind=pr), intent(in) :: bi(:)

    Pure components repulsive parameters.
    real(kind=pr), intent(out) :: B

    Mixture repulsive parameter.
    real(kind=pr), intent(out) :: dBi(:)

    real(kind=pr), intent(out) :: dBij(:,:)

procedure, public :: D1mix => RKPR_D1mix

  • public subroutine RKPR_D1mix(self, n, d1i, D1, dD1i, dD1ij)

    RKPR parameter mixing rule.

    Read more…

    Arguments

    Type IntentOptional Attributes Name
    class(QMR), intent(in) :: self
    real(kind=pr), intent(in) :: n(:)
    real(kind=pr), intent(in) :: d1i(:)
    real(kind=pr), intent(out) :: D1
    real(kind=pr), intent(out) :: dD1i(:)
    real(kind=pr), intent(out) :: dD1ij(:,:)

procedure, public :: Dmix

Attractive parameter mixing rule

  • public subroutine Dmix(self, n, V, T, ai, daidt, daidt2, D, dDdV, dDdT, dDdV2, dDdT2, dDi, dDdTV, dDidV, dDidT, dDij)

    Attractive parameter mixing rule with quadratic mix.

    Read more…

    Arguments

    Type IntentOptional Attributes Name
    class(QMR), intent(in) :: self

    Mixing rule object.
    real(kind=pr), intent(in) :: n(:)

    Moles vector [mol]
    real(kind=pr), intent(in) :: V

    Volume [L] (unused)
    real(kind=pr), intent(in) :: T

    Temperature [K]
    real(kind=pr), intent(in) :: ai(:)

    Pure components attractive parameters

    real(kind=pr), intent(in) :: daidt(:)

    real(kind=pr), intent(in) :: daidt2(:)

    real(kind=pr), intent(out) :: D

    Mixture attractive parameter

    real(kind=pr), intent(out) :: dDdV

    real(kind=pr), intent(out) :: dDdT

    real(kind=pr), intent(out) :: dDdV2

    real(kind=pr), intent(out) :: dDdT2

    real(kind=pr), intent(out) :: dDi(:)

    real(kind=pr), intent(out) :: dDdTV

    real(kind=pr), intent(out) :: dDidV(:)

    real(kind=pr), intent(out) :: dDidT(:)

    real(kind=pr), intent(out) :: dDij(:,:)

procedure, public :: aij => kij_exp_tdep

  • public subroutine kij_exp_tdep(self, T, a, dadt, dadt2, aij, daijdt, daijdt2)

    Combining rule that uses temperature dependant values. With the following expression:

    Read more…

    Arguments

    Type IntentOptional Attributes Name
    class(QMRTD), intent(in) :: self
    real(kind=pr), intent(in) :: T

    Temperature [K]
    real(kind=pr), intent(in) :: a(:)

    Pure components attractive parameters (\a_i)
    real(kind=pr), intent(in) :: dadt(:)

    real(kind=pr), intent(in) :: dadt2(:)

    real(kind=pr), intent(out) :: aij(:,:)

    Matrix
    real(kind=pr), intent(out) :: daijdt(:,:)

    real(kind=pr), intent(out) :: daijdt2(:,:)