Surface wettability, a property that governs the interaction between the solid and liquid
phases, is central in various biological systems and technological applications. A typical …

Accurate simulation models for water interactions with graphene and graphite are important
for nanofluidic applications, but existing force fields produce widely varying contact angles …

Adsorption of small amphiphilic molecules occurs in various biological and technological
processes, sometimes desired while other times unwanted (eg, contamination). Surface …

In the last few years, much attention has been devoted to the control of the wettability
properties of surfaces modified with functional groups. Molecular dynamics (MD) simulation …

In this study, the wettability of a kerogen surface, a key component of shale reservoirs, is
investigated by using molecular dynamics simulations. Specifically, we examined the impact …

Highlights•Finite size effects can influence contact angles obtained from droplet
shapes.•Approaches based on droplet geometry are more straightforward, but those based …

Although the modified Young's equation is frequently applied to evaluate the line tension of
droplets, debate concerning the value and even the sign of the line tension is ongoing. The …

In this study, we carried out molecular dynamics simulations of a cylindrical Lennard-Jones
droplet on a flat and smooth solid surface and showed that Young's equation as the relation …

Accurate, fast, and flexible approaches for contact angle estimation in molecular dynamics
simulations are of great importance for characterization of surface wettability, especially for …

We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …