Wetting and Diffusion of Water on Pristine and Strained Phosphorene

Abstract: Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study, using molecular dynamics (MD) simulations, we investigated the structural and dynamic properties of water on pristine and strained phosphorene. The MD simulations illustrated that the diffusion of water molecules on the phosphorene surface is anisotropic, while strain-enhanced diffusion is clearly present which arises from strain-induced smooth of the energy landscape. The contact angle of water droplet on phosphorene exhibited a nonmonotonic variation with the transverse strain. The structure of water on transverse stretched phosphorene was demonstrated to be different from that on longitudinal stretched phosphorene. Moreover, we discovered that the contact angle of water on strained phosphorene is proportional to the quotient of longitudinal and transverse diffusion coefficients of interfacial water. These findings would offer helpful insights in potential ways of manipulating the wetting and transport of water at nanoscale, and in future bio-applications of phosphorene.