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

M. C. Gordillo and J. Martí
Phys. Rev. E 84, 011602 – Published 6 July 2011

Abstract

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 ~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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  • Received 28 April 2011

DOI:https://doi.org/10.1103/PhysRevE.84.011602

©2011 American Physical Society

Authors & Affiliations

M. C. Gordillo*

  • Departamento de Sistemas Físicos, Químicos y Naturales, Facultad de Ciencias Experimentales, Universidad Pablo de Olavide, Carretera de Utrera, km 1, 41013 Sevilla, Spain

J. Martí

  • Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya-Barcelona Tech, B5-209 Campus Nord UPC, 08034 Barcelona, Catalonia, Spain

  • *cgorbar@upo.es
  • jordi.marti@upc.edu

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Vol. 84, Iss. 1 — July 2011

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