Large effect of lateral box size in molecular dynamics simulations of liquid-solid friction.
Phys Rev E
; 100(2-1): 023101, 2019 Aug.
Article
em En
| MEDLINE
| ID: mdl-31574745
ABSTRACT
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 â¼30 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.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Rev E
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Japão