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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 2
BKCSDE 24(2)
February 20, 2003 

 
Title
Molecular Dynamics Simulations for Transport Coefficients of Liquid Argon : New Approaches
Author
Song Hi Lee, Dong Kue Park, Dae Bok Kang
Keywords
MD simulation, Diffusion, Shear viscosity, Thermal conductivity, Liquid argon
Abstract
The stress and the heat-flux auto-correlation functions in the Green-Kubo formulas for shear viscosity and thermal conductivity have non-decaying long-time tails. This problem can be overcome by improving the statistical accuracy by N (number of particles) times, considering the stress and the heat-flux of the system as properties of each particle. The mean square stress and the heat-flux displacements in the Einstein formulas for shear viscosity and thermal conductivity are non linear functions of time since the quantities in the mean square stress and the heat-flux displacements are not continuous under periodic boundary conditions. An alternative to these quantities is to integrate the stress and the heat-flux with respect to time, but the resulting mean square stress and heat-flux displacements are still not linear versus time. This problem can be also overcome by improving the statistical accuracy. The results for transport coefficients of liquid argon obtained are discussed.
Page
178 - 182
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