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Structure and Dynamics of Water at Carbon-Based Interfaces

Department of Physics, Technical University of Catalonia—Barcelona Tech, B5-209 Northern Campus, 08034 Barcelona, Spain
Secció de Física Estadística i Interdisciplinària, Departament de Física de la Matèria Condensada, Facultat de Física, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain
Institute of Nanoscience and Nanotechnology (IN2UB), Universitat de Barcelona, Av. Joan XXIII S/N, 08028 Barcelona, Spain
Authors to whom correspondence should be addressed.
Entropy 2017, 19(3), 135;
Received: 9 March 2017 / Revised: 19 March 2017 / Accepted: 19 March 2017 / Published: 21 March 2017
(This article belongs to the Special Issue Nonequilibrium Phenomena in Confined Systems)
Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including armchair carbon nanotubes and a variety of graphene sheets—flat and with corrugation—on water structure and dynamics. We discuss the calculations of binding energies, hydrogen bond distributions, water’s diffusion coefficients and their relation with surface’s geometries at different thermodynamical conditions. Next, we present new results of the crystallization and dynamics of water in a rigid graphene sieve. In particular, we show that the diffusion of water confined between parallel walls depends on the plate distance in a non-monotonic way and is related to the water structuring, crystallization, re-melting and evaporation for decreasing inter-plate distance. Our results could be relevant in those applications where water is in contact with nanostructured carbon materials at ambient or cryogenic temperatures, as in man-made superhydrophobic materials or filtration membranes, or in techniques that take advantage of hydrated graphene interfaces, as in aqueous electron cryomicroscopy for the analysis of proteins adsorbed on graphene. View Full-Text
Keywords: water self-diffusion; carbon-based interfaces; molecular dynamics water self-diffusion; carbon-based interfaces; molecular dynamics
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Martí, J.; Calero, C.; Franzese, G. Structure and Dynamics of Water at Carbon-Based Interfaces. Entropy 2017, 19, 135.

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