legacy_ar_models Module

Legacy Thermodynamic routines Module for a cubic eos system, made with the intention to keep compatiblity with legacy codes but with a better structure. this should be later adapted into a simple oop system where an eos object stores the relevant parameters (or some functional oriented approach)


Uses


Variables

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

Critical attractive parameter [bar (L/mol)^2]
real(kind=pr), public, allocatable :: b(:)

repulsive parameter [L]
real(kind=pr), public, allocatable :: bij(:,:)
real(kind=pr), public, allocatable :: dc(:)

Critical density [mol/L]
real(kind=pr), public, allocatable :: del1(:)

parameter
real(kind=pr), public, allocatable :: k(:)

Attractive parameter constant
real(kind=pr), public, allocatable :: kij(:,:)

Attractive BIP
real(kind=pr), public, allocatable :: kij0(:,:)
real(kind=pr), public, allocatable :: kinf(:,:)
real(kind=pr), public, allocatable :: lij(:,:)

Repulsive BIP
integer, public :: mixing_rule

What mixing rule to use
integer, public :: nc

Number of components
real(kind=pr), public, allocatable :: pc(:)

Critical pressure [bar]
real(kind=pr), public, allocatable :: tc(:)

Critical temperature [K]
integer, public :: tdep

Temperature dependance of kij
integer, public :: thermo_model

Which thermodynamic model to use
real(kind=pr), public, allocatable :: tstar(:,:)
real(kind=pr), public, allocatable :: w(:)

Acentric factor
real(kind=pr), public, allocatable :: z(:)

Mole fractions vector

Functions

public function cubic_v0(z, p, t)

Arguments

Type IntentOptional Attributes Name
real(kind=pr) :: z(:)
real(kind=pr) :: p
real(kind=pr) :: t

Return Value real(kind=pr)


Subroutines

public subroutine ArVnder(nc, nder, ntemp, z, V, T, ar, arv, artv, arv2, Arn, ArVn, ArTn, Arn2)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nc
integer, intent(in) :: nder
integer, intent(in) :: ntemp
real(kind=pr), intent(in) :: z(nc)
real(kind=pr), intent(in) :: V
real(kind=pr), intent(in) :: T
real(kind=pr), intent(out) :: ar
real(kind=pr), intent(out) :: arv
real(kind=pr), intent(out) :: artv
real(kind=pr), intent(out) :: arv2
real(kind=pr), intent(out), dimension(size(z)) :: Arn
real(kind=pr), intent(out), dimension(size(z)) :: ArVn
real(kind=pr), intent(out), dimension(size(z)) :: ArTn
real(kind=pr), intent(out) :: Arn2(size(z),size(z))

public subroutine Bnder(nc, rn, Bmix, dBi, dBij)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nc
real(kind=pr), intent(in) :: rn(nc)
real(kind=pr), intent(out) :: Bmix
real(kind=pr), intent(out) :: dBi(nc)
real(kind=pr), intent(out) :: dBij(nc,nc)

public subroutine DELTAnder(nc, rn, D1m, dD1i, dD1ij)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nc
real(kind=pr), intent(in) :: rn(nc)
real(kind=pr), intent(out) :: D1m
real(kind=pr), intent(out) :: dD1i(nc)
real(kind=pr), intent(out) :: dD1ij(nc,nc)

public subroutine DandTnder(ntd, nc, T, rn, D, dDi, dDiT, dDij, dDdT, dDdT2)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: ntd
integer, intent(in) :: nc
real(kind=pr), intent(in) :: T
real(kind=pr), intent(in) :: rn(nc)
real(kind=pr), intent(out) :: D
real(kind=pr), intent(out) :: dDi(nc)
real(kind=pr), intent(out) :: dDiT(nc)
real(kind=pr), intent(out) :: dDij(nc,nc)
real(kind=pr), intent(out) :: dDdT
real(kind=pr), intent(out) :: dDdT2

public subroutine HelmRKPR(nco, NDE, NTD, rn, V, T, Ar, ArV, ArTV, ArV2, Arn, ArVn, ArTn, Arn2)

Calculate the reduced residual Helmholtz Energy and it’s derivatives with the RKPR EOS

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nco
integer, intent(in) :: NDE
integer, intent(in) :: NTD
real(kind=pr), intent(in) :: rn(nco)
real(kind=pr), intent(in) :: V
real(kind=pr), intent(in) :: T
real(kind=pr), intent(out) :: Ar
real(kind=pr), intent(out) :: ArV
real(kind=pr), intent(out) :: ArTV
real(kind=pr), intent(out) :: ArV2
real(kind=pr), intent(out) :: Arn(nco)
real(kind=pr), intent(out) :: ArVn(nco)
real(kind=pr), intent(out) :: ArTn(nco)
real(kind=pr), intent(out) :: Arn2(nco,nco)

public subroutine HelmSRKPR(nc, nd, nt, rn, v, t, ar, arv, artv, arv2, Arn, ArVn, ArTn, Arn2)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nc

Number of components
integer, intent(in) :: nd

Compositional derivatives
integer, intent(in) :: nt

Temperature derivatives
real(kind=pr), intent(in) :: rn(nc)

Number of moles
real(kind=pr), intent(in) :: v

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

Temperature [K]
real(kind=pr), intent(out) :: ar

Residual Helmholtz
real(kind=pr), intent(out) :: arv

dAr/dV
real(kind=pr), intent(out) :: artv

dAr2/dTV
real(kind=pr), intent(out) :: arv2

dAr2/dV2
real(kind=pr), intent(out) :: Arn(nc)

dAr/dn
real(kind=pr), intent(out) :: ArVn(nc)

dAr2/dVn
real(kind=pr), intent(out) :: ArTn(nc)

dAr2/dTn
real(kind=pr), intent(out) :: Arn2(nc,nc)

dAr2/dn2

public subroutine PR76_factory(moles_in, ac_in, b_in, tc_in, pc_in, w_in, k_in)

PengRobinson 76 factory

Read more…

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: moles_in(nc)
real(kind=pr), intent(in), optional :: ac_in(nc)
real(kind=pr), intent(in), optional :: b_in(nc)
real(kind=pr), intent(in), optional :: tc_in(nc)
real(kind=pr), intent(in), optional :: pc_in(nc)
real(kind=pr), intent(in), optional :: w_in(nc)
real(kind=pr), intent(in), optional :: k_in(nc)

public subroutine PR78_factory(moles_in, ac_in, b_in, tc_in, pc_in, w_in, k_in)

PengRobinson 78 factory

Read more…

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: moles_in(nc)
real(kind=pr), intent(in), optional :: ac_in(nc)
real(kind=pr), intent(in), optional :: b_in(nc)
real(kind=pr), intent(in), optional :: tc_in(nc)
real(kind=pr), intent(in), optional :: pc_in(nc)
real(kind=pr), intent(in), optional :: w_in(nc)
real(kind=pr), intent(in), optional :: k_in(nc)

public subroutine SRK_factory(moles_in, ac_in, b_in, tc_in, pc_in, w_in, k_in)

SoaveRedlichKwong factory

Read more…

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: moles_in(nc)
real(kind=pr), intent(in), optional :: ac_in(nc)
real(kind=pr), intent(in), optional :: b_in(nc)
real(kind=pr), intent(in), optional :: tc_in(nc)
real(kind=pr), intent(in), optional :: pc_in(nc)
real(kind=pr), intent(in), optional :: w_in(nc)
real(kind=pr), intent(in), optional :: k_in(nc)

public subroutine aTder(ac, Tc, k, T, a, dadT, dadT2)

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: ac
real(kind=pr), intent(in) :: Tc
real(kind=pr), intent(in) :: k
real(kind=pr), intent(in) :: T
real(kind=pr), intent(out) :: a
real(kind=pr), intent(out) :: dadT
real(kind=pr), intent(out) :: dadT2

public subroutine aijTder(ntd, nc, T, aij, daijdT, daijdT2)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: ntd
integer, intent(in) :: nc
real(kind=pr), intent(in) :: T
real(kind=pr), intent(out) :: aij(nc,nc)
real(kind=pr), intent(out) :: daijdT(nc,nc)
real(kind=pr), intent(out) :: daijdT2(nc,nc)

public subroutine ar_rkpr(z, v, t, ar, arv, artv, arv2, Arn, ArVn, ArTn, Arn2)

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: z(:)

Number of moles
real(kind=pr), intent(in) :: v

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

Temperature [K]
real(kind=pr), intent(out) :: ar

Residual Helmholtz
real(kind=pr), intent(out) :: arv

dAr/dV
real(kind=pr), intent(out) :: artv

dAr2/dTV
real(kind=pr), intent(out) :: arv2

dAr2/dV2
real(kind=pr), intent(out) :: Arn(size(z))

dAr/dn
real(kind=pr), intent(out) :: ArVn(size(z))

dAr2/dVn
real(kind=pr), intent(out) :: ArTn(size(z))

dAr2/dTn
real(kind=pr), intent(out) :: Arn2(size(z),size(z))

dAr2/dn2

public subroutine ar_srkpr(z, v, t, ar, arv, artv, arv2, Arn, ArVn, ArTn, Arn2)

Wrapper subroutine to the SRK/PR Residula Helmholtz function to use the general interface

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: z(:)

Number of moles
real(kind=pr), intent(in) :: v

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

Temperature [K]
real(kind=pr), intent(out) :: ar

Residual Helmholtz
real(kind=pr), intent(out) :: arv

dAr/dV
real(kind=pr), intent(out) :: artv

dAr2/dTV
real(kind=pr), intent(out) :: arv2

dAr2/dV2
real(kind=pr), intent(out) :: Arn(size(z))

dAr/dn
real(kind=pr), intent(out) :: ArVn(size(z))

dAr2/dVn
real(kind=pr), intent(out) :: ArTn(size(z))

dAr2/dTn
real(kind=pr), intent(out) :: Arn2(size(z),size(z))

dAr2/dn2

public subroutine get_Zc_OMa_OMb(del1, Zc, OMa, OMb)

Calculate Zc, OMa and OMb from the delta_1 parameter.

Arguments

Type IntentOptional Attributes Name
real(kind=pr), intent(in) :: del1(:)

delta_1 parameter
real(kind=pr), intent(out) :: Zc(:)

Critical compressibility factor
real(kind=pr), intent(out) :: OMa(:)

OMa
real(kind=pr), intent(out) :: OMb(:)

OMb

public subroutine setup(n, nmodel, ntdep, ncomb)

Setup the basics variables that describe the model.

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: n

Number of components
integer, intent(in) :: nmodel

Number of model
integer, intent(in) :: ntdep

Kij dependant of temperature
integer, intent(in) :: ncomb

Combining rule