Robust methods for the characterization of droplet behavior in molecular dynamics: from contact radius to contact angle
Abstract
) of interfacial molecules. In addition, a modified sinc kernel smoother is employed to develop a new method for calculating the dynamic contact angle. The accuracy and robustness of both the new and conventional methods were evaluated through calculations of physical properties, including apparent line tension and contact angle. The apparent line tension is positive only in highly hydrophilic systems and negative otherwise. Young's contact angle shows consistent results across methods for hydrophilic cases but varies in hydrophobic systems, signifying its dependence on the droplet shape analysis technique. The proposed methods yield physically meaningful results and are more reliable than standard circle fitting techniques.
Fields of Study & Subjects
Fluid Dynamics and Heat Transfer
Advanced Physical and Chemical Molecular Interactions
nanoparticles nucleation surface interactions
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 5
- Pages
- 3213–3226
- Publication date
- 1 January 2026
- Language
- EN