Equilibrium molecular dynamics simulations were performed for a Lennard-Jones fluid at 171 conditions spanning the range 0≤ρ+ 1.0 and 0.8 ≤ T+ ≤4.0. The Einstein or mean-square displacement formula was used to compute the self-diffusion coefficient and a modified mean-square displacement equation was used to compute the shear viscosity at each condition. Analytical equations for the self-diffusion and viscosity coefficients were then fitted to the simulated data as polynomial functions of ρ+ and T+. The resultant smoothing equations correlated the simulated data quite well and agreed with argon experimental data within the uncertainty of the data.

Diffusion and Viscosity Equations of State for a Lennard-Jones Fluid Obtained from Molecular Dynamics Simulations. Rowley, R.L., Painter, M.M.: International Journal of Thermophysics, 1997, 18[5], 1109-21