English: Electrostatic potential around corrugated MoS2 monolayer solvated by water. Molybdenum disulfide (MoS₂) is a 2D material, which belongs to a class of transition metal dichalcogenides. Due to its unique physical properties it is considered promising for several practical applications in electronic and optical devices. Corrugated MoS₂ are of special interest due to their possible flexoelectric properties. Despite big practical interest little is known about interactions of this material with water solutions on the microscopic level, which is important for its potential usage in medical sensors.

This picture shows electrostatic potential created by corrugated MoS₂ monolayer solvated by water. The structure of monolayer is obtained from the plane wave quantum simulations as described in ^[1]. The classical topology of the monolayer was than constructed, solvated by explicit SPC water molecules and subject to 10 ns of molecular dynamics simulations. After that the average change density in XZ plane was computed and 2D Poisson equation with periodic boundary conditions was solved to obtain the electrostatic potential.

The picture is a contour plot with the split color map, which emphasizes subtle periodic patterns created by the MoS₂ monolayer itself and several coordination shells of strongly aligned water molecules around it. Left color map corresponds to outer water-filled regions, while the right color map is used for the monolayer itself. Picture is created from two images rendered separately in OriginPro 2019 plotting software and composed by Gimp 2.10.18.