2014/11/13 by Gabriele Tocci, Laurent Joly, Angelos Michaelides · 417 citations
Engineering · Materials Science · Physics and Astronomy · #Boron #Boron nitride #Dissipation #Force Microscopy Techniques and Applications #Graphene #Graphene research and applications #Hexagonal boron nitride #Molecular dynamics #Nanopore and Nanochannel Transport Studies #Slippage #Wetting #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/nl502837d
published in Nano Letters 14(12), 6872-6877 (American Chemical Society)
openalex publication_date 2014/11/13 · arxiv created 2015/03/18 · arxiv updated 2015/03/19 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking. Here, we show for the first time that ab initio molecular dynamics can be used to unravel the connection between the structure of nanoscale water and friction for liquid water in contact with graphene and with hexagonal boron nitride. We find that although the interface presents a very similar structure between the two sheets, the friction coefficient on boron nitride is ≈ 3 times larger than that on graphene. This comes about because of the greater corrugation of the energy landscape on boron nitride arising from specific electronic structure effects. We discuss how a subtle dependence of the friction on the atomistic details of a surface, which is not related to its wetting properties, may have a significant impact on the transport of water at the nanoscale, with implications for the development of membranes for desalination and for osmotic power harvesting.