Interfacial structure and wetting properties of water droplets on graphene under a static electric field

Abstract

The behavior of water droplets located on graphene in the presence of various external electric fields (E-fields) is investigated using classical molecular dynamics (MD) simulations. We explore the effect of E-field on mass density distribution, water polarization as well as hydrogen bonds (H-bonds) to gain insight into the wetting properties of water droplets on graphene and their interfacial structure under uniform E-fields. The MD simulation results reveal that the equilibrium water droplets present a hemispherical, a conical and an ordered cylindrical shape with the increase of external E-field intensity. Accompanied by the shape variation of water droplets, the dipole orientation of water molecules experiences a remarkable change from a disordered state to an ordered state because of the polarization of water molecules induced by static E-field. The distinct two peaks in mass density and H-bond distribution profiles demonstrate that water has a layering structure in the interfacial region, which sensitively depends on the strong E-field (>0.8 V nm⁻¹). In addition, when the external E-field is parallel to the substrate, the E-field would make the contact angle of the water droplets become small and increase its wettability. Our findings provide the possibility to control the structure and wetting properties of water on graphene by tuning the direction and intensity of external E-field which is of importance for relevant industrial processes on the solid surface.