Recent advances in estimating contact angles using molecular simulations and enhanced sampling methods

Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Hao Jiang, Amish J. PatelThe contact angle between a solid surface and the interface between two coexisting fluids, which characterizes the relative preference of the surface for one fluid over another, plays an important role in many areas of science and technology. In recent years, significant progress has been made in both our understanding of contact angles estimated using molecular simulations, and our ability to perform such estimation with greater accuracy and efficiency. In this review, we highlight recent advances in these areas with a focus on two simulation approaches, which employ droplet geometries and free energies, respectively, for estimating contact angles.Graphical abstract

Source: Current Opinion in Chemical Engineering - May 11, 2019 Category: Chemistry Source Type: research