1. Shear force measurement of the hydrodynamic wall position in molecular dynamics
- Author
-
Cecilia Herrero, Yasutaka Yamaguchi, Takeshi Omori, Laurent Joly, Modélisation de la matière condensée et des interfaces (MMCI), Institut Lumière Matière [Villeurbanne] (ILM), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon, Osaka University [Osaka], and ANR-16-CE06-0004,NECtAR,Interfaces réactives pour la conversion d'énergie nanofluidique(2016)
- Subjects
Laws of friction ,Shear force ,Microfluidics ,General Physics and Astronomy ,Slip (materials science) ,Molecular dynamics ,010402 general chemistry ,01 natural sciences ,Physics::Fluid Dynamics ,[SPI]Engineering Sciences [physics] ,Laminar flows ,0103 physical sciences ,Shear stress ,[CHIM]Chemical Sciences ,Boundary value problem ,Physical and Theoretical Chemistry ,Physics ,[PHYS]Physics [physics] ,010304 chemical physics ,Viscosity ,Nanofluidics ,Mechanics ,Hagen–Poiseuille equation ,0104 chemical sciences ,Liquid solid interfaces ,Transport properties ,Wetting - Abstract
Cecilia Herrero, Takeshi Omori, Yasutaka Yamaguchi, and Laurent Joly, "Shear force measurement of the hydrodynamic wall position in molecular dynamics", The Journal of Chemical Physics 151, 041103 (2019) https://doi.org/10.1063/1.5111966., Flows in nanofluidic systems are strongly affected by liquid-solid slip, which is quantified by the slip length and by the position where the slip boundary condition applies. Here, we show that the viscosity, slip length, and hydrodynamic wall position (HWP) can be accurately determined from a single molecular dynamics (MD) simulation of a Poiseuille flow, after identifying a relation between the HWP and the wall shear stress in that configuration. From this relation, we deduce that in gravity-driven flows, the HWP identifies with the Gibbs dividing plane of the liquid-vacuum density profile. Simulations of a generic Lennard-Jones liquid confined between parallel frozen walls show that the HWP for a pressure-driven flow is also close to the Gibbs dividing plane (measured at equilibrium), which therefore provides an inexpensive estimate of the HWP, going beyond the common practice of assuming a given position for the hydrodynamic wall. For instance, we show that the HWP depends on the wettability of the surface, an effect usually neglected in MD studies of liquid-solid slip. Overall, the method introduced in this article is simple, fast, and accurate and could be applied to a large variety of systems of interest for nanofluidic applications.
- Published
- 2019
- Full Text
- View/download PDF