Formation and stability of water clusters at the molybdenum disulfide interface: a molecular dynamics simulation investigation

Abstract

In this work structural properties and dynamic behavior of a water nano droplet on the molybdenum disulfide were considered. The simulation results show that water molecules form polygon clusters on the interface, and most of which are hexagonal. Structures of water clusters at the interface are seen in two forms of curved and flattened polygons, which result in the formation of hydrogen bonds between and in the adjacent layers, respectively. Most of the clusters have circular flattened structures. Calculations of the lifetime of hydrogen bonds of water molecules at the interface also show that hydrogen bonds between water molecules at the interface have a low stability. This leads to the permanent formation and breaking down of hydrogen bonds of water molecules which can cause movement of water molecules and, consequently, the displacement of the center of mass and droplet motion. Considering the changes in the center of mass of a water droplet at the MoS2 interface display, the water droplet has a significant spontaneous motion.