A fast molecular dynamics scheme was developed to determine the values of the penetration lengths in Lennard-Jones binary systems. Results deduced from computations provided new insight into the concept of penetration lengths. It was shown for four different binary liquid mixtures of non-polar components that computed penetration lengths, for various temperatures and compositions, were consistent with those deduced from experiments in the framework of the formalism of the fluctuation theory. Moreover, the mutual diffusion coefficients obtained from a coupled fluctuation theory and molecular dynamics scheme exhibited consistent trends and average deviations from experimental data around 10-20%.

Molecular Dynamics Simulations of the Penetration Lengths: Application within the Fluctuation Theory for Diffusion Coefficients. Galliero, G., Medvedev, O.O., Shapiro, A.A.: Physica A, 2005, 350[2-4], 315-37