Finite size effects can influence contact angles obtained from droplet shapes.
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Approaches based on droplet geometry are more straightforward, but those based on free energy calculations tend to be more accurate.
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Methods based on the interface potential can provide an accurate characterization of contact angles, but care must be exercised to ensure that hysteresis effects do not influence free energy estimates.
The 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.
