feos.dft.SurfaceTensionDiagram¶
- class feos.dft.SurfaceTensionDiagram¶
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:
Methods
__init__()Attributes
interfacial_enrichmentinterfacial_thicknessliquidprofilesrelative_adsorptionsurface_tensionvapor