Shear force measurement of the hydrodynamic wall position in molecular dynamics

Herrero, Cecilia; Omori, Takeshi; Yamaguchi, Yasutaka et al.

The Journal of Chemical Physics, 2019, 151(4), 041103

Number of Access:516（2025-08-15 06:45 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/82381

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Title
Shear force measurement of the hydrodynamic wall position in molecular dynamics
Creator
CreatorName
Herrero, Cecilia
NRID
1000070467546 1000070467546
CreatorName
Omori, Takeshi
NRID
1000030346192 1000030346192
ORCID
0000-0002-8000-8437 0000-0002-8000-8437
researchmap permalink
yasutaka_yamaguchi yasutaka_yamaguchi
Scopus Author ID
15849815900 15849815900
CreatorName
Yamaguchi, Yasutaka
CreatorName
Joly, Laurent
Description
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.
Abstract
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.
Publisher
American Institute of Physics
Source Title
The Journal of Chemical Physics
Volume (Issue)
151(4)
Page
041103
Date of Issued
2019-07-28
Language
English
Handle URL
https://hdl.handle.net/11094/82381
PISSN
00219606
NCID
AA00694991
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1063/1.5111966
PMID
31370549
Access Rights
open access
CopyRight
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics 151, 041103 (2019) and may be found at https://doi.org/10.1063/1.5111966.
oaire:version
Version of Record
Category
学術雑誌論文 Journal Article