Electrowetting on 2D dielectrics: a quantum molecular dynamics investigation

Electrowetting on dielectrics (EWOD) is widely used to manipulate the spreading of a conductive liquid on a dielectric surface by applying an electric field. 2D hydrophobic dielectrics are promising candidates for EWOD applications. In this study, extensive quantum molecular dynamics (MD) simulations are performed to investigate the electrowetting behavior of salty water on hexagonal boron nitride (h-BN) monolayer. The proximal adsorption of salt ions and the associated realignment of the dipole moments of interfacial water with the applied electric field are found to be the physical origin of the electrowetting behavior. At low salt concentration and low electric fields, the proximal adsorption and the realignment follow the applied electric field, and the cosine of the water contact angle (WCA) follows a quadratic dependence on the applied electric field. At high salt concentration and high electric fields, the proximal adsorption saturates, which restricts further realignment and causes a saturation of the WCA. This case study provides physical insights into the much debated mechanism that underlies the contact angle saturation (CAS) found in macroscopic electrowetting phenomena and also provides an avenue for further studies of electrowetting at the atomic scale. (paper)