Wetting and interfacial properties of water on the defective graphene

Xiongying Li; Li Li; Yong Wang; Hui Li; Xiufang Bian

doi:10.1021/jp4045258

Wetting and interfacial properties of water on the defective graphene

Xiongying Li, Li Li, Yong Wang, Hui Li, Xiufang Bian

Research output: Journal article publication › Journal article › Academic research › peer-review

51 Citations (Scopus)

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.

Original language	English
Pages (from-to)	14106-14112
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	117
Issue number	27
DOIs	https://doi.org/10.1021/jp4045258
Publication status	Published - 11 Jul 2013

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp4045258

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AU - Bian, Xiufang

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AB - 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.

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Wetting and interfacial properties of water on the defective graphene

Abstract

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