yaeos__models_ar_cubic_quadratic_mixing

Quadratic Mixing Rules for Cubic EoS.

Uses

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Used by

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Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses.

Abstract Interfaces

abstract interface

public subroutine get_aij(self, T, ai, daidt, daidt2, aij, daijdt, daijdt2)

Combining rule for the attractive parameter.

From previously calculated attractive parameters calculate the $a_{ij}$ matrix and it’s corresponding derivatives.

Arguments

Type	Intent		Name
class(QMR),	intent(in)	::	self
real(kind=pr),	intent(in)	::	T
real(kind=pr),	intent(in)	::	ai(:)
real(kind=pr),	intent(in)	::	daidt(:)
real(kind=pr),	intent(in)	::	daidt2(:)
real(kind=pr),	intent(out)	::	aij(:,:)
real(kind=pr),	intent(out)	::	daijdt(:,:)
real(kind=pr),	intent(out)	::	daijdt2(:,:)

Derived Types

type, public, extends(CubicMixRule) :: QMR

Quadratic Mixing Rule (QMR) derived type. Classic Van der Waals mixing rules.

Components

Type	Visibility	Attributes		Name		Initial
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	::	l(:,:)			Repulsive Binary Interatction parameter matrix

Type-Bound Procedures

procedure, public :: Bmix	Repulsive parameter mixing rule
procedure, public :: D1mix => RKPR_D1mix
procedure, public :: Dmix	Attractive parameter mixing rule
procedure, public :: aij => kij_constant	Default attractive parameter combining rule

type, public, extends(QMR) :: 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
procedure, public :: D1mix => RKPR_D1mix
procedure, public :: Dmix	Attractive parameter mixing rule
procedure, public :: aij => kij_exp_tdep

Subroutines

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

Mixture repulsive parameter.

Arguments

Type	Intent		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(:)	$\frac{dB}{dn_i}$
real(kind=pr),	intent(out)	::	dBij(:,:)	$\frac{d^2B}{dn_{ij}}$

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.

Arguments

Type	Intent		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 $a_i$
real(kind=pr),	intent(in)	::	daidt(:)	$\frac{da_i}{dT}$
real(kind=pr),	intent(in)	::	daidt2(:)	$\frac{d^2a_i}{dT^2}$
real(kind=pr),	intent(out)	::	D	Mixture attractive parameter $n^2a_{mix}$
real(kind=pr),	intent(out)	::	dDdV	$\frac{dD}{dT}$
real(kind=pr),	intent(out)	::	dDdT	$\frac{dD}{dV}$
real(kind=pr),	intent(out)	::	dDdV2	$\frac{d^2D}{dV^2}$
real(kind=pr),	intent(out)	::	dDdT2	$\frac{d^2D}{dT^2}$
real(kind=pr),	intent(out)	::	dDi(:)	$\frac{dD}{dn_i}$
real(kind=pr),	intent(out)	::	dDdTV	$\frac{d^2D}{dTV$
real(kind=pr),	intent(out)	::	dDidV(:)	$\frac{d^2D}{dVn_i}$
real(kind=pr),	intent(out)	::	dDidT(:)	$\frac{d^2D}{dTn_i}$
real(kind=pr),	intent(out)	::	dDij(:,:)	$\frac{d^2D}{dn_{ij}}$

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

RKPR $\delta_1$ parameter mixing rule.

Arguments

Type	Intent		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(:,:)

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

Combining rule that uses constant $k_{ij}$ values.

Arguments

Type	Intent		Name
class(QMR),	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(:)	$\frac{da_i}{dT}$
real(kind=pr),	intent(in)	::	dadt2(:)	$\frac{d^2a_i}{dT^2}$
real(kind=pr),	intent(out)	::	aij(:,:)	$a_{ij}$ Matrix
real(kind=pr),	intent(out)	::	daijdt(:,:)	$\frac{da_{ij}{dT}$
real(kind=pr),	intent(out)	::	daijdt2(:,:)	$\frac{d^2a_{ij}{dT^2}$

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

Combining rule that uses temperature dependant $k_{ij}$ values. With the following expression: $k_{ij}(T) = k_{ij}^0 + k_{ij}^\infty \exp\left(\frac{-T}{T^*}\right)$

Arguments

Type	Intent		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(:)	$\frac{da_i}{dT}$
real(kind=pr),	intent(in)	::	dadt2(:)	$\frac{d^2a_i}{dT^2}$
real(kind=pr),	intent(out)	::	aij(:,:)	$a_{ij}$ Matrix
real(kind=pr),	intent(out)	::	daijdt(:,:)	$\frac{da_{ij}{dT}$
real(kind=pr),	intent(out)	::	daijdt2(:,:)	$\frac{d^2a_{ij}{dT^2}$

yaeos__models_ar_cubic_quadratic_mixing Module

Contents

Abstract Interfaces

Derived Types

Subroutines

Uses

Used by

Abstract Interfaces

abstract interface

public subroutine get_aij(self, T, ai, daidt, daidt2, aij, daijdt, daijdt2)

Arguments

Derived Types

type, public, extends(CubicMixRule) :: QMR

Components

Type-Bound Procedures

type, public, extends(QMR) :: QMRTD

Components

Type-Bound Procedures

Subroutines

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

Arguments

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

Arguments

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

Arguments

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

Arguments

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

Arguments