Investigation of the dynamic behavior of a water nanodroplet on an inclined Au(100) surface using molecular dynamics simulation

F Omidian and M Foroutan, COMPUTATIONAL MATERIALS SCIENCE, 259, 114169 (2025).

DOI: 10.1016/j.commatsci.2025.114169

Understanding the behavior of nanoscale water droplets on inclined hydrophilic surfaces is essential for optimizing fluid manipulation in micro/nanofluidic devices, surface coating technologies, and heat/mass transfer applications. However, the detailed molecular-level dynamics of such systems, especially under external driving forces, remain underexplored. In this study, the spreading process of a water droplet on an inclined gold surface with six different incline angles under the influence of an external force has been investigated using molecular dynamics. The incline angles used are 11 degrees, 22 degrees, 33 degrees, 55 degrees, 66 degrees, and 77 degrees. To investigate the spreading behavior of the droplet on the above surfaces, the following quantities were studied: snapshot images, density profile, displacement of the center of mass, hydrogen bonding, temporal evolution of the droplet, and quantities related to droplet displacement. The results show that increasing the inclination angle has a significant effect on the behavior of the droplets. The movement of the droplet is divided into three main stages: the initiation stage, the detachment stage from the surface, and the spreading stage. The density distribution is initially centered in the middle of the droplet, while at intermediate times it becomes less dependent on inclination angle. At the final times, density concentrates near the surface, and this effect intensifies with increasing inclination angle. The applied external force significantly affects the displacement of the droplet's center of mass. With increasing incline angles, the horizontal displacement decreases, while the vertical displacement decreases even more. The number of hydrogen bonds at all angles increases initially, then decreases and stabilizes. Temporal evolution analysis indicates that higher incline angles enhance droplet motion in the height direction.

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