A simple model for the calculation of self-diffusion

Abstract

The authors propose a simple model for the calculation of the self-diffusion coefficient of classical fluids. The model is based on the idea of separating the configurational space of the fluid system into a vibrational part and a structural part. There is no adjustable parameter in the model and the only input required is the interatomic potential. Using the model they have calculated the self-diffusion coefficients of the Lennard-Jones fluid, the one component plasma and the Yukawa fluid. The predicted results have been compared with recent computer simulation data and a good agreement has been achieved.