Structural analysis of nano-water droplets: A molecular dynamics study

Abstract

Molecular dynamics simulations were performed on water droplets containing fewer than 400 molecules, exploring both, bulk and surface regions. The droplet model was evaluated using two order parameters: tetrahedrality, as defined by Errington et al., and g5, as defined by Cuthbertson et al. Comparisons were made with bulk water. Our findings revealed negative tetrahedrality for surface water molecules. Additionally, the correlation between the distance from the droplet center and g₅ indicated a decrease in the surface density of the droplet.