Wettability of Azobenzene Self-Assembled Monolayers

Abstract

The wettability properties of azobenzene self-assembled monolayers (SAMs), in the trans and cis forms, are investigated herein by classical Molecular Dynamics simulations of validated assembly structures described with a dedicated force field. The two different methodologies used for the calculation of the contact angle, one based on the Young’s equation and the other on geometrical models, have provided a consistent description of the SAMs wettability in line with available experimental results. Furthermore, we provide an atomistic description of the first layers of water molecules at the solvent–SAM interface, which rationalizes the wettability difference between the <i>cis</i>- and <i>trans</i>-SAMs