Molecular-dynamics simulations were employed to calculate the self-diffusion coefficient of a Lennard-Jones fluid for 198 sets of state parameters in the range of temperatures 0.35 ≤ kT/ɛ ≤ 2.0 and densities 0.005 ≤ ρσ3 ≤ 1.2. Calculations were made in stable and metastable states to the boundary of spontaneous nucleation in a model containing 2048 interacting particles. Results of computations, performed in the parameter range of stable states, were compared with the results of previous papers. Equations were formulated, which described the dependences of the self-diffusion coefficient on temperature and density and on temperature and pressure in the whole range of parameters including both the stable and metastable (supersaturated vapor, superheated and supercooled liquid) states of fluid.

The Self-Diffusion Coefficient in Stable and Metastable States of the Lennard-Jones Fluid. Baidakov, V.G., Protsenko, S.P., Kozlova Z.R.: Fluid Phase Equilibria, 2011, 305[2], 106-13