2023/12/14 by Gabriel Catalini, Catalini, Gabriel, Nicolás A. García +5
Engineering · Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Fluid Dynamics and Thin Films #Phase Equilibria and Thermodynamics #Soft Condensed Matter (cond-mat.soft) #Surface Modification and Superhydrophobicity
paper · pdf · doi:10.48550/arxiv.2312.08582
openalex publication_date 2023/12/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a function of the substrate-monomer adsorption strength and degree of polymerization. Focussing on the fully wetted regime, we then investigate the effect of the substrate's topography on the polymer film configuration by using substrates with varying mean curvature. We find that polymer chains close to the substrate are significantly stretched (compressed) in regions of high negative (positive) mean curvature. Further, we find partial dewetting near regions of high mean curvature for thin polymer films. For thicker films, the polymers fully cover the substrate and the shape of the liquid-vapor interface largely follows the shape of the substrate. As the film thickness is increased further, the liquid-vapor interface becomes completely flat. These simulation results are corroborated by analytic calculations using a simplified continuum model that treats the adsorbed polymers as an incompressible medium. Our findings show how the substrate topography influences the conformation of individual chains as well as the shape of the entire film.