Molecular Dynamics Study of Adsorption and Wetting of Mixtures of Simple Fluids on Planar Walls

The influence of
molecular interactions on the adsorption and wetting
of binary mixtures was studied by molecular dynamics simulations of
sessile droplets on planar walls. The results provide insights into
the competing effects between the fluid–fluid interactions
and the solid–fluid interactions on the adsorption and wetting
of mixtures. All interactions were modeled by the Lennard-Jones truncated–shifted
(LJTS) potential. The influence of the different dispersive interactions
in the fluid mixture as well as those between the fluid components
and the wall on the gas and liquid adsorption, the three-phase contact,
and the contact angle was determined. For the fluid mixtures studied
in the present work, the phase behavior and the vapor–liquid
interfacial properties are known from recent studies. Together with
the present results, this provides a comprehensive picture of the
influence of different molecular interactions on the closely related
phenomena of wetting and adsorption in mixtures.