New Insights on the Calculation of Contact Angles by Molecular Dynamics

, or Δ. This demonstrates that α provides a simple and transferable metric to anticipate wetting behavior and the onset of complete wetting. The reliability of this framework is further supported by comparisons with atomistically resolved surfaces and illustrated by the water-graphite experimental contact angle, which confirms that α captures the essential physics. Finally, an effective and practical methodology is introduced to describe smooth solid surfaces using implicit wall models and estimate the value of θ, enabling accurate wettability predictions for any pure liquid or liquid mixture over any smooth surface at significantly reduced computational cost.