Density-dependent finite system-size effects in equilibrium molecular dynamics estimation of shear viscosity: Hydrodynamic and configurational study

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We study the intrinsic nature of the finite system-size effect in estimating shear viscosity of dilute and dense fluids within the framework of the Green-Kubo approach. From extensive molecular dynamics simulations, we observe that the size effect on shear viscosity is characterized by an oscillatory behavior with respect to system size L at high density and by a scaling behavior with an L-1 correction term at low density. Analysis of the potential contribution in the shear-stress autocorrelation function reveals that the former is configurational and is attributed to the inaccurate description of the long-range spatial correlations in finite systems. Observation of the long-time inverse-power decay in the kinetic contribution confirms its hydrodynamic nature. The L-1 correction term of shear viscosity is explained by the sensitive change in the long-time tail obtained from a finite system.
Publisher
AMER INST PHYSICS
Issue Date
2019-09
Language
English
Article Type
Article
Citation

JOURNAL OF CHEMICAL PHYSICS, v.151, no.10

ISSN
0021-9606
DOI
10.1063/1.5113751
URI
http://hdl.handle.net/10203/267885
Appears in Collection
CH-Journal Papers(저널논문)
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