yaeos__models_ar_saft_pcsaft Module

PC-SAFT Implementation (Gross & Sadowski, 2001) Approach: Hard Chain + Dispersion (Placeholder)

Uses

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Used by

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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.

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=pr),	private,	dimension(0:2, 0:6)	::	A_COEFFS	=	reshape([0.9105631445, -0.3084016918, -0.0906148351, 0.6361281449, 0.1860531159, 0.4527842806, 2.6861347891, -2.5030047259, 0.5962700728, -26.547362491, 21.419793629, -1.7241829131, 97.759208784, -65.255885330, -4.1302112531, -159.59154087, 83.318680481, 13.776631870, 91.297774084, -33.746922930, -8.6728470368], [3, 7])
real(kind=pr),	private,	dimension(0:2, 0:6)	::	B_COEFFS	=	reshape([0.7240946941, -0.5755498075, 0.0976883116, 2.2382791861, 0.6995095521, -0.2557574982, -4.0025849485, 3.8925673390, -9.1558561530, -21.003576815, -17.215471648, 20.642075974, 26.855641363, 192.67226447, -38.804430052, 206.55133841, -161.82646165, 93.626774077, -355.60235612, -165.20769346, -29.666905585], [3, 7])
real(kind=pr),	private,	parameter	::	N_AVO	=	6.02214076e23_pr
real(kind=pr),	private,	parameter	::	PI	=	3.14159265359_pr
real(kind=pr),	private,	parameter	::	UNITS_FACTOR	=	0.000602214086_pr

Derived Types

type, public, extends(ArModelAdiff) :: PcSaft

PC-SAFT Equation of State Model

Components

Type	Visibility	Attributes		Name		Initial
type(Substances),	public		::	components			Substances contained in the module
real(kind=pr),	public,	allocatable	::	eps_assoc(:)			Association energy [K]
real(kind=pr),	public,	allocatable	::	epsilon_k(:)			Energy / k_B [K]
real(kind=pr),	public,	allocatable	::	kap_assoc(:)			Association volume [A^3]
real(kind=pr),	public,	allocatable	::	kij(:,:)			Binary interaction parameters (optional)
real(kind=pr),	public,	allocatable	::	m(:)			Number of segments
real(kind=pr),	public,	allocatable	::	n_sites(:)			Number of association sites
character(len=:),	public,	allocatable	::	name			Name of the model
real(kind=pr),	public,	allocatable	::	sigma(:)			Segment diameter [Angstrom]

Type-Bound Procedures

procedure, public :: Ar => Ar_impl
procedure, public :: Cp_residual_vt
procedure, public :: Cv_residual_vt
procedure, public :: Psat_pure
procedure, public :: enthalpy_residual_vt
procedure, public :: entropy_residual_vt
procedure, public :: get_v0 => get_v0_impl
procedure, public :: gibbs_residual_vt
procedure, public :: internal_energy_residual_vt
procedure, public :: lnfug_vt
procedure, public :: lnphi_pt
procedure, public :: lnphi_vt
procedure, public :: pressure
procedure, public :: residual_helmholtz
procedure, public :: volume

Functions

public function init_pcsaft(m, sigma, epsilon_k, kij) result(model)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=pr),	intent(in)			::	m(:)
real(kind=pr),	intent(in)			::	sigma(:)
real(kind=pr),	intent(in)			::	epsilon_k(:)
real(kind=pr),	intent(in),	optional		::	kij(:,:)

Return Value type(PcSaft)

private function Ar_impl(self, n, V, T) result(ar_total)

Arguments

Type	Intent	Optional	Attributes		Name
class(PcSaft)				::	self
type(hyperdual),	intent(in)			::	n(:)
type(hyperdual),	intent(in)			::	V
type(hyperdual),	intent(in)			::	T

Return Value type(hyperdual)

private function calculate_association(n, V, T, zeta, d, m, eps_assoc, kap_assoc, n_sites) result(val)

Arguments

Type	Intent	Optional	Attributes		Name
type(hyperdual),	intent(in)			::	n(:)
type(hyperdual),	intent(in)			::	V
type(hyperdual),	intent(in)			::	T
type(hyperdual),	intent(in)			::	zeta(0:3)
type(hyperdual),	intent(in)			::	d(:)
real(kind=pr),	intent(in)			::	m(:)
real(kind=pr),	intent(in)			::	eps_assoc(:)
real(kind=pr),	intent(in)			::	kap_assoc(:)
real(kind=pr),	intent(in)			::	n_sites(:)

Return Value type(hyperdual)

private function calculate_chain(x, n_tot, m, d, zeta) result(val)

Arguments

Type	Intent	Optional	Attributes		Name
type(hyperdual),	intent(in)			::	x(:)
type(hyperdual),	intent(in)			::	n_tot
real(kind=pr),	intent(in)			::	m(:)
type(hyperdual),	intent(in)			::	d(:)
type(hyperdual),	intent(in)			::	zeta(0:3)

Return Value type(hyperdual)

private function calculate_dispersion(n, V, T, zeta, m, eps_k, sig, kij) result(val)

Arguments

Type	Intent	Optional	Attributes		Name
type(hyperdual),	intent(in)			::	n(:)
type(hyperdual),	intent(in)			::	V
type(hyperdual),	intent(in)			::	T
type(hyperdual),	intent(in)			::	zeta(0:3)
real(kind=pr),	intent(in)			::	m(:)
real(kind=pr),	intent(in)			::	eps_k(:)
real(kind=pr),	intent(in)			::	sig(:)
real(kind=pr),	intent(in),	optional		::	kij(:,:)

Return Value type(hyperdual)

private function calculate_hard_sphere(zeta, n_tot) result(val)

Arguments

Type	Intent	Optional	Attributes		Name
type(hyperdual),	intent(in)			::	zeta(0:3)
type(hyperdual),	intent(in)			::	n_tot

Return Value type(hyperdual)

private function get_v0_impl(self, n, P, T) result(v0)

Arguments

Type	Intent	Optional	Attributes		Name
class(PcSaft),	intent(in)			::	self
real(kind=pr),	intent(in)			::	n(:)
real(kind=pr),	intent(in)			::	P
real(kind=pr),	intent(in)			::	T

Return Value real(kind=pr)

Subroutines

private subroutine calculate_zetas(n, V, m, d, zeta)

Arguments

Type	Intent	Optional	Attributes		Name
type(hyperdual),	intent(in)			::	n(:)
type(hyperdual),	intent(in)			::	V
real(kind=pr),	intent(in)			::	m(:)
type(hyperdual),	intent(in)			::	d(:)
type(hyperdual),	intent(out)			::	zeta(0:3)