  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.
