yaeos__equilibria_boundaries_phase_envelopes_pt Module

Phase boundaries line on the plane calculation procedures.


Uses

  • module~~yaeos__equilibria_boundaries_phase_envelopes_pt~~UsesGraph module~yaeos__equilibria_boundaries_phase_envelopes_pt yaeos__equilibria_boundaries_phase_envelopes_pt module~yaeos__constants yaeos__constants module~yaeos__equilibria_boundaries_phase_envelopes_pt->module~yaeos__constants module~yaeos__equilibria_auxiliar yaeos__equilibria_auxiliar module~yaeos__equilibria_boundaries_phase_envelopes_pt->module~yaeos__equilibria_auxiliar module~yaeos__equilibria_equilibrium_state yaeos__equilibria_equilibrium_state module~yaeos__equilibria_boundaries_phase_envelopes_pt->module~yaeos__equilibria_equilibrium_state module~yaeos__math_continuation yaeos__math_continuation module~yaeos__equilibria_boundaries_phase_envelopes_pt->module~yaeos__math_continuation module~yaeos__models_ar yaeos__models_ar module~yaeos__equilibria_boundaries_phase_envelopes_pt->module~yaeos__models_ar iso_fortran_env iso_fortran_env module~yaeos__constants->iso_fortran_env module~yaeos__equilibria_auxiliar->module~yaeos__constants module~yaeos__equilibria_auxiliar->module~yaeos__models_ar module~yaeos__models_base yaeos__models_base module~yaeos__equilibria_auxiliar->module~yaeos__models_base module~yaeos__equilibria_equilibrium_state->module~yaeos__constants module~yaeos__math_continuation->module~yaeos__constants module~yaeos__math_linalg yaeos__math_linalg module~yaeos__math_continuation->module~yaeos__math_linalg module~yaeos__models_ar->module~yaeos__constants module~yaeos__models_ar->module~yaeos__models_base module~yaeos__math_linalg->module~yaeos__constants module~yaeos__substance yaeos__substance module~yaeos__models_base->module~yaeos__substance module~yaeos__substance->module~yaeos__constants

Used by

  • module~~yaeos__equilibria_boundaries_phase_envelopes_pt~~UsedByGraph module~yaeos__equilibria_boundaries_phase_envelopes_pt yaeos__equilibria_boundaries_phase_envelopes_pt module~yaeos__equilibria yaeos__equilibria module~yaeos__equilibria->module~yaeos__equilibria_boundaries_phase_envelopes_pt module~yaeos yaeos module~yaeos->module~yaeos__equilibria

Variables

Type Visibility Attributes Name Initial
real(kind=pr), private :: Vy
real(kind=pr), private :: Vz
real(kind=pr), private, parameter :: near_critical_K = 0.01

Derived Types

type, public ::  PTEnvel2

Two-phase isopleth. Phase boundary line of a fluid at constant composition.

Components

Type Visibility Attributes Name Initial
type(CriticalPoint), public, allocatable :: cps(:)

Critical points found along the line.
type(EquilibriumState), public, allocatable :: points(:)

Each point through the line.

Type-Bound Procedures

procedure, public, pass :: write => write_PTEnvel2
generic, public :: write (FORMATTED) => write

type, private ::  CriticalPoint

Critical point

Components

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

Pressure [bar]
real(kind=pr), public :: T

Temperature [K]

Functions

public function find_hpl(model, z, T0, P0, max_points)

Find a liquid-liquid phase boundary on the PT plane. At a specified pressure. The procedure consists in looking for the temperature at which the fugacity of a component in the mixture is higher than the fugacity of the same component in a pure phase. This is done for each component in the mixture. The component with the highest temperature is selected as it should be the first one appearing. If all components have a negative difference then the mixture is probably stable at all temperatures.

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Arguments

Type IntentOptional Attributes Name
class(ArModel), intent(in) :: model

Equation of state model
real(kind=pr), intent(in) :: z(:)

Mole fractions
real(kind=pr), intent(in) :: T0

Initial temperature [K]
real(kind=pr), intent(in) :: P0

Search pressure [bar]
integer, intent(in) :: max_points

Return Value type(PTEnvel2)

public function pt_envelope_2ph(model, z, first_point, points, iterations, delta_0, specified_variable_0, solver, stop_conditions, maximum_pressure) result(envelopes)

PT two-phase envelope calculation procedure.

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Arguments

Type IntentOptional Attributes Name
class(ArModel), intent(in) :: model

Thermodyanmic model
real(kind=pr), intent(in) :: z(:)

Vector of molar fractions
type(EquilibriumState), intent(in) :: first_point

Initial point of the envelope
integer, intent(in), optional :: points

Maxmimum number of points, defaults to 500
integer, intent(in), optional :: iterations

Point solver maximum iterations, defaults to 100
real(kind=pr), intent(in), optional :: delta_0

Initial extrapolation

integer, intent(in), optional :: specified_variable_0

Position of specified variable, since the vector of variables is the values for specification will be for the equilibria constants, for and for .
procedure(continuation_solver), optional :: solver

Specify solver for each point, defaults to a full newton procedure
procedure(continuation_stopper), optional :: stop_conditions

Function that returns true if the continuation method should stop
real(kind=pr), intent(in), optional :: maximum_pressure

Maximum pressure to calculate [bar]

Return Value type(PTEnvel2)


Subroutines

private subroutine write_PTEnvel2(pt2, unit, iotype, v_list, iostat, iomsg)

Arguments

Type IntentOptional Attributes Name
class(PTEnvel2), intent(in) :: pt2
integer, intent(in) :: unit
character(len=*), intent(in) :: iotype
integer, intent(in) :: v_list(:)
integer, intent(out) :: iostat
character(len=*), intent(inout) :: iomsg