Tocci, G;
Joly, L;
Michaelides, A;
(2014)
Friction of water on graphene and hexagonal boron nitride from ab initio methods: very different slippage despite very similar interface structures.
Nano Letters
, 14
(12)
pp. 6872-6877.
10.1021/nl502837d.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Friction of water on graphene and hexagonal boron nitride from ab initio methods: very different slippage despite very similar interface structures |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/nl502837d |
| Publisher version: | http://dx.doi.org/10.1021/nl502837d |
| Language: | English |
| Additional information: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Nano Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see: http://dx.doi.org/10.1021/nl502837d |
| Keywords: | ab initio molecular dynamics, boron nitride, graphene, liquid/solid friction, liquid/solid interfaces, nanoscale water |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1462131 |
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