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Title: Structure and dynamics of water at carbon-based interfaces
Author: Martí, Jordi
Calero Borrallo, Carlos
Franzese, Giancarlo
Keywords: Dinàmica molecular
Molecular dynamics
Issue Date: 21-Mar-2017
Publisher: MDPI
Abstract: 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 about the crystallization and dynamics of water in a rigid graphene sieve. In particular, we show that thediffusion 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 icontact 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.
Note: Reproducció del document publicat a:
It is part of: Entropy, 2017, vol. 19, num. 3, p. 135
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ISSN: 1099-4300
Appears in Collections:Articles publicats en revistes (Física de la Matèria Condensada)
Articles publicats en revistes (Institut de Nanociència i Nanotecnologia (IN2UB))

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