A self-diffusion coefficient equation was derived for pure Lennard-Jones model fluid based on the molecular dynamics simulation literatures data, which could be applied to gas, liquid and supercritical fluid (0 ≤ n* ≤ 1.0 and 0.8 ≤ T* ≤ 4.0) with total AAD of 4.95%. With a generalized expression for the Lennard-Jones parameters of pure real fluids, the proposed equation was extended to apply to pure real substances. The prediction accuracy of 17 substances and 1226 data points was 18.51%. Combining with the Lorentz-Berthelot combining rule, the proposed equation was extended to the prediction of the infinite dilute binary diffusion coefficients. The total AAD for 74 kinds of solution (55 solutes, 6 solvents, total 1141 experimental data points) was 17.32%. There was no adjustable parameter in the proposed generalized equation and with only the critical constants, the prediction accuracy was good and the equation could be used in preliminary process development and design.

Prediction of Diffusion Coefficients for Gas, Liquid and Supercritical Fluid: Application to Pure Real Fluids and Infinite Dilute Binary Solutions Based on the Simulation of Lennard-Jones Fluid. Zhu, Y., Lu, X., Zhou, J., Wang, Y., Shi, J.: Fluid Phase Equilibria, 2002, 194-197, 1141-59