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Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces

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posted on 26.06.2017, 12:42 authored by M. Morciano, M. Fasano, Andreas Nold, C.C. Braga, P. Yatsyshin, David SibleyDavid Sibley, Benjamin D. Goddard, E. Chiavazzo, P. Asinari, Serafim Kalliadasis
We investigate the hydrodynamic properties of a Lennard-Jones fluid confined to a nanochannel using molecular dynamics simulations. For channels of different widths and hydrophilic-hydrophobic surface wetting properties, profiles of the fluid density, stress and viscosity across the channel are obtained and analysed. In particular, we propose a linear relationship between the density and viscosity in confined and strongly inhomogeneous nanofluidic flows. The range of validity of this relationship are explored in the context of coarse grained models such as dynamic density functional-theory.

Funding

Some of the authors acknowledge financial support from the EPSRC (\Statistical mechanics of soft matter: Derivation, analysis and implementation of dynamic density functional theories"; Grant No. EP/L025159/1 { \Multiscale Analysis of Complex Interfacial Phenomena (MACIPh): Coarse graining, molecular modelling, stochasticity, and experimentation"; Grant No. EP/L020564/1), the ERC (\Complex Interfacial Flows: From the Nano- to the Macroscale"; Advanced Grant No. 247031) and Grant No. EP/K503733: EPSRC-IC Pathways to Impact-Impact Acceleration Award.

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Journal of Chemical Physics

Citation

MORCIANO, M. ...et al., 2017. Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces. Journal of Chemical Physics, 146(24): 244507.

Publisher

AIP Publishing

Version

NA (Not Applicable or Unknown)

Acceptance date

06/06/2017

Publication date

2017-06-30

Notes

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in MORCIANO, M. ...et al., 2017. Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces. Journal of Chemical Physics, 146(24): 244507 and may be found at http://dx.doi.org/10.1063/1.4986904

ISSN

1089-7690

Language

en

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