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Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, haveexhibited promising application prospect in biology. Nonetheless, the wettingand diffusive properties of bio-fluids on phosphorene are still elusive. Inthis study, using molecular dynamics (MD) simulations, we investigated thestructural and dynamic properties of water on pristine and strainedphosphorene. The MD simulations illustrated that the diffusion of watermolecules on the phosphorene surface is anisotropic, while strain-enhanceddiffusion is clearly present which arises from strain-induced smooth of theenergy landscape. The contact angle of water droplet on phosphorene exhibited anonmonotonic variation with the transverse strain. The structure of water ontransverse stretched phosphorene was demonstrated to be different from that onlongitudinal stretched phosphorene. Moreover, we discovered that the contactangle of water on strained phosphorene is proportional to the quotient oflongitudinal and transverse diffusion coefficients of interfacial water. Thesefindings would offer helpful insights in potential ways of manipulating thewetting and transport of water at nanoscale, and in future bio-applications ofphosphorene.

Wetting and Diffusion of Water on Pristine and Strained Phosphorene