期刊
NANO LETTERS
卷 14, 期 12, 页码 6872-6877出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl502837d
关键词
liquid/solid friction; graphene; boron nitride; nanoscale water; liquid/solid interfaces; ab initio molecular dynamics
类别
资金
- European Commission via Initial Training Network SMALL [MCITN-238804]
- French Ministry of Defense through DGA ERE [2013.60.0013.00.470.75.01]
- labex iMUST through mobilite out program
- European Research Council under European Union/ERC [616121]
- Royal Society through Wolfson Research merit Award
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 approximate to 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.
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