Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride

被引：17
作者：
Gordillo, M. C. [1 ]
Marti, J. [2 ]
机构：
[1] Univ Pablo de Olavide, Dept Sistemas Fis Quim & Nat, Fac Ciencias Expt, Seville 41013, Spain
[2] Univ Politecn Catalunya Barcelona Tech, Dept Fis & Engn Nucl, Barcelona 08034, Catalonia, Spain
来源：
PHYSICAL REVIEW E | 2011年 / 84卷 / 01期
关键词：
MOLECULAR-DYNAMICS; CARBON; TRANSITIONS; ADSORPTION; GRAPHITE; SURFACES; SPECTRA; HE-3;
D O I：
10.1103/PhysRevE.84.011602
中图分类号：
O35 [流体力学]; O53 [等离子体物理学];
学科分类号：
070204 ; 080103 ; 080704 ;
摘要：
Wetting of a single hexagonal boron nitride sheet by liquid water has been investigated by molecular dynamics simulations within a temperature range between 278 and 373 K. The wetting temperature was found to be similar to 310 K, while the onset of prewetting happens around the much higher temperature of 354 K. The static (hydrogen-bond populations, density profiles, energy per molecule) and dynamic (diffusion coefficients) properties of water in the stable phases in this temperature range were also studied and compared to those of water on graphene. The results indicate that hydrophobicity of boron nitride is milder than that of graphene.
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