Tuning contact angles of aqueous droplets on hydrophilic and hydrophobic surfaces by surfactants (2111.03610v1)

Abstract: Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect their wetting properties. We study the adsorption of short-chained alcohols (simple surfactants) to the water-vapor interface and solid surfaces of various polarities using molecular dynamics simulations. The analysis enables us to establish a theoretical expression for the adsorption coefficient, which exponentially scales with the molecular surface area and the surface wetting coefficient, and which is in good agreement with the simulation results. The competition of the adsorptions to both interfaces of a sessile droplet alters its contact angle in a nontrivial way. The influence of surfactants is strongest on very hydrophilic and very hydrophobic surfaces, whereas droplets on surfaces of moderate hydrophilicity are much less affected.