Wetting and Diffusion of Water on Pristine and Strained Phosphorene

TL;DR

This study uses molecular dynamics simulations to explore how water interacts with pristine and strained phosphorene, revealing anisotropic diffusion, strain effects on wetting, and potential for bio-application insights.

Contribution

It provides new insights into the anisotropic and strain-dependent wetting and diffusion behaviors of water on phosphorene, a novel 2D material.

Findings

Water diffusion on phosphorene is anisotropic.

Strain enhances water diffusion by smoothing the energy landscape.

Contact angle varies nonmonotonically with transverse strain.

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.