Large effect of lateral box size in molecular dynamics simulations of liquid-solid friction

Molecular dynamics simulations are a powerful tool to characterize liquid-solid friction. A slab configuration with periodic boundary conditions in the lateral dimensions is commonly used, where the measured friction coefficient could be affected by the finite lateral size of the simulation box. Her...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. E 2019-08, Vol.100 (2), Article 023101
Main Authors: Ogawa, Koshun, Oga, Haruki, Kusudo, Hiroki, Yamaguchi, Yasutaka, Omori, Takeshi, Merabia, Samy, Joly, Laurent
Format: Article
Language:English
Subjects:
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Molecular dynamics simulations are a powerful tool to characterize liquid-solid friction. A slab configuration with periodic boundary conditions in the lateral dimensions is commonly used, where the measured friction coefficient could be affected by the finite lateral size of the simulation box. Here we show that for a very wetting liquid close to its melting temperature, strong finite size effects can persist up to large box sizes along the flow direction, typically ∼30 particle diameters. We relate the observed decrease of friction in small boxes to changes in the structure of the first adsorbed layer, which becomes less commensurable with the wall structure. Although these effects disappear for lower wetting cases or at higher temperatures, we suggest that the possible effect of the finite lateral box size on the friction coefficient should not be automatically set aside when exploring unknown systems.
ISSN:2470-0045
2470-0053
DOI:10.1103/PhysRevE.100.023101