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Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction


Tocci, Gabriele; Bilichenko, Maria; Joly, Laurent; Iannuzzi, Marcella (2020). Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction. Nanoscale, 12(20):10994-11000.

Abstract

Despite relevance to water purification and renewable energy conversion membranes, the molecular mechanisms underlying water slip are poorly understood. We disentangle the static and dynamical origin of water slippage on graphene, hBN and MoS2 by means of large-scale ab initio molecular dynamics. Accounting for the role of the electronic structure of the interface is essential to determine that water slips five and eleven times faster on graphene compared to hBN and to MoS2, respectively. Intricate changes in the water energy landscape as well as in the density correlations of the fluid provide, respectively, the main static and dynamical origin of water slippage. Surprisingly, the timescales of the density correlations are the same on graphene and hBN, whereas they are longer on MoS2 and yield a 100% slowdown in the flow of water on this material. Our results pave the way for an in silico first principles design of materials with enhanced water slip, through the modification of properties connected not only to the structure, but also to the dynamics of the interface.

Abstract

Despite relevance to water purification and renewable energy conversion membranes, the molecular mechanisms underlying water slip are poorly understood. We disentangle the static and dynamical origin of water slippage on graphene, hBN and MoS2 by means of large-scale ab initio molecular dynamics. Accounting for the role of the electronic structure of the interface is essential to determine that water slips five and eleven times faster on graphene compared to hBN and to MoS2, respectively. Intricate changes in the water energy landscape as well as in the density correlations of the fluid provide, respectively, the main static and dynamical origin of water slippage. Surprisingly, the timescales of the density correlations are the same on graphene and hBN, whereas they are longer on MoS2 and yield a 100% slowdown in the flow of water on this material. Our results pave the way for an in silico first principles design of materials with enhanced water slip, through the modification of properties connected not only to the structure, but also to the dynamics of the interface.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Materials Science
Uncontrolled Keywords:General Materials Science
Language:English
Date:1 January 2020
Deposited On:16 Dec 2020 15:58
Last Modified:09 Aug 2021 15:01
Publisher:Royal Society of Chemistry
ISSN:2040-3364
OA Status:Hybrid
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1039/d0nr02511a
Project Information:
  • : FunderSNSF
  • : Grant IDPZ00P2_179964
  • : Project TitleAb Initio Nanofluidics: Electronic Structure and Transport Properties for Osmotic Energy Conversion

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