title: 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 cis- and trans-SAMs.
authors.affiliation: Center S3, CNR Institute of Nanoscience and Department of Physics, University of Modena and Reggio Emilia , Via Campi 213/A, 41125 Modena, Italy.
authors.forename: Silvio
authors.initials: S
authors.lastname: Pipolo
authors.forename: Stefano
authors.initials: S
authors.lastname: Corni