Abstract
Song Hi LeeDepartment of Chemistry, Kyungsung University, Busan 608-736, Korea. E-mail: shlee@ks.ac.krReceived May 30, 2013, Accepted July 9, 2013This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe)at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones(LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and theheat-flux auto-correlation (HFAC) functions to estimate the viscosities (η) and thermal conductivities (λ) ofnoble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results fortransport properties (D, η, and λ) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulationsare in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radialdistribution functions, mean square displacements, and velocity auto-correlation functions of noble gases areremarkably different from those of liquid argon at 94.4 K and 1.374 g/cm
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