2025/10/15 by Lorenzo Agosta, Agosta, Lorenzo
Chemistry · Engineering · Materials Science · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Material Dynamics and Properties #Phase Equilibria and Thermodynamics #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech)
paper · pdf · doi:10.48550/arxiv.2510.13338
openalex publication_date 2025/10/15 · openalex created_date 2025/10/17 · openalex updated_date 2026/07/28
Quantifying wettability at the nanoscale remains challenging, as macroscopic contact-angle measurements fail to capture the molecular interactions that define hydrophilic and hydrophobic behavior. We derive an analytical relation linking the water contact angle to the lateral diffusion of interfacial molecules, establishing a quantitative connection between microscopic dynamics and macroscopic wettability. Molecular dynamics simulations confirm that the ratio of interfacial to bulk diffusion uniquely determines the contact angle across the full hydrophilic-hydrophobic spectrum. This diffusion-based formulation eliminates the need for droplet geometries or free-energy sampling, enabling quantitative assessment of wetting directly from short ab-initio molecular dynamics trajectories. The approach provides a universal and efficient route to evaluate surface affinity in reactive, defective, or confined environments.