feos.dft.SurfaceTensionDiagram¶

class feos.dft.SurfaceTensionDiagram(dia, init_densities=None, n_grid=None, l_grid=None, critical_temperature=None, fix_equimolar_surface=None, solver=None)¶

Container structure for the efficient calculation of surface tension diagrams.

Parameters:

dia ([PhaseEquilibrium]) – The underlying phase diagram given as a list of states for which surface tensions shall be calculated.
init_densities (bool, optional) – None: Do not initialize densities with old results True: Initialize and scale densities False: Initialize without scaling
n_grid (int, optional) – The number of grid points (default: 2048).
l_grid (SINumber, optional) – The size of the calculation domain (default: 100 A)
critical_temperature (SINumber, optional) – An estimate for the critical temperature, used to initialize density profile (default: 500 K)
fix_equimolar_surface (bool, optional) – If True use additional constraints to fix the equimolar surface of the system. Defaults to False.
solver (DFTSolver, optional) – Custom solver options

Return type:

SurfaceTensionDiagram

Methods

__init__()

Attributes

`interfacial_enrichment`
`interfacial_thickness`
`liquid`
`profiles`
`relative_adsorption`
`surface_tension`
`vapor`