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

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dc.contributor	Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.contributor	Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.contributor.author	Gordillo Bargueño, Maria Carmen
dc.contributor.author	Martí Rabassa, Jordi
dc.date	2011-07-06
dc.identifier.citation	Gordillo, C.; Martí, J. Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride. "Physical review E: statistical, nonlinear, and soft matter physics", 06 Juliol 2011, vol. 84, núm. 1, p. 011602-1-011602-5.
dc.identifier.citation	1539-3755
dc.identifier.citation	10.1103/PhysRevE.84.011602
dc.identifier.uri	http://hdl.handle.net/2117/12921
dc.language.iso	eng
dc.relation	http://link.aps.org/doi/10.1103/PhysRevE.84.011602
dc.rights	Attribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject	Àrees temàtiques de la UPC::Física
dc.subject	wetting
dc.subject	molecular dynamics
dc.subject	Permeabilitat
dc.subject	Dinàmica molecular
dc.title	Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride
dc.type	info:eu-repo/semantics/publishedVersion
dc.type	info:eu-repo/semantics/article
dc.description.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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