Year: 2026
Type: article
Abstract: Quantifying wettability at the nanoscale remains challenging because apparent macroscopic contact angles average over multiple surface-specific effects such as roughness, chemical heterogeneity, and defect/pinning, thereby obscuring the underlying microscopic hydrophilic or hydrophobic response. We derive an analytical relation linking the microscopic water contact angle to the lateral diffusion of interfacial molecules, establishing a quantitative connection between water dynamics and the wetting behavior. 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 equilibrium molecular dynamics trajectories, which for simple interfaces can be remarkably short. The approach provides a universal and efficient route to evaluate surface affinity in reactive, defective, or confined environments.
Source: npj Computational Materials
Authors: Lorenzo Agosta, Mikhail Dzugutov
Institutions: Uppsala University, Princeton University
Language: English
Subfield: Surfaces, Coatings and Films
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
OpenAlex ID: W7155033028