Self-diffusion coefficients of exponential-six fluids were studied using equilibrium molecular dynamics simulation technique. Mean-square displacements and velocity autocorrelation functions were used to calculate self-diffusion coefficients through Einstein equation and Green-Kubo formula. It was found that simulation results were in good agreement with experimental data for liquid argon which was taken as exponential-six fluid. The effects of density, temperature and steepness factor for repulsive part of exponential-six potential on self-diffusion coefficients were also investigated. The simulation results indicated that the self-diffusion coefficient of exponential-six fluid increased as temperature increased and density decreased. In addition, the larger self-diffusion coefficients were obtained as the steepness factor increased at the same temperature and density condition.

Molecular Dynamics Simulations of Self-Diffusion Coefficients of Exponential-Six Fluids. Mei, D., Li, Y., Lu, J.: Chinese Journal of Chemical Engineering, 2000, 8[3], 224-9