Wetting and Interfacial Properties of Water on the
Defective Graphene
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Abstract
The
wettability of defective graphene and its relation with the interfacial
property of water have not been well tackled. By conducting molecular
dynamics simulations on the interactions between water and graphene
with some vacancy defects, we show that the contact angle is more
sensitive to the Stone–Wales (SW) and single-vacancy (SV) defects
than the double-vacancy (DV) defects. Density profiles indicate that
the graphene sheet induces the interfacial water to change from a
liquid into an ordered three-layer structure, which restricts the
self-diffusion of water molecules seriously. Moreover, the effect
of defects on the ordered liquid layer has also been discussed. Our
results are helpful for controlling the wettability of graphene and
developing the applications of graphene in nanodevices