je8b00927_si_002.xlsx (1.39 MB)
Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls
dataset
posted on 2018-12-24, 13:16 authored by Michaela Heier, Felix Diewald, Martin T. Horsch, Kai Langenbach, Ralf Müller, Hans HasseA comprehensive
molecular dynamics study of gas phase and supercritical
fluid adsorption on planar walls in dispersive systems is presented.
All interactions in the system are described with the Lennard-Jones
truncated and shifted (LJTS) potential with a cutoff radius of 2.5
fluid diameters. The adsorption strength is characterized by the solid–fluid
interaction energy and the wall density. Both parameters are varied
systematically. The present work extends a previous study in which
wetting in the same systems was investigated. Therefore, the contact
angles are known for all studied systems. They include cases with
total wetting as well as cases with partial wetting. The temperature
varies between the triple point and 3 times the critical temperature
of the LJTS fluid. For the systems with partial wetting, the adsorption
is studied not only up to the saturation pressure but also in the
metastable region. For all systems, the surface excess is determined
as a function of pressure and temperature. Furthermore, data on the
thickness and structure of the adsorbed layers is reported. In some
of the systems, prewetting is observed.