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Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces
journal contribution
posted on 2017-06-26, 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 KalliadasisWe 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 PhysicsCitation
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 PublishingVersion
- NA (Not Applicable or Unknown)
Acceptance date
2017-06-06Publication date
2017-06-30Notes
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/10.1063/1.4986904ISSN
1089-7690Publisher version
Language
- en