Nonadditivity effects in generalized Langevin dynamics simulation of interacting particles

An analysis of the generalized Langevin dynamics simulation method is carried out. Simple Lennard-Jones liquid mixtures with identical solute and solvent particles have been considered. The mean force potential and the memory function are obtained from a suitable molecular dynamics simulation at infinite dilution. Radial distribution functions, velocity autocorrelation functions, and self-diffusion coefficients of the solute at different concentrations are calculated. The comparison with the results obtained from molecular dynamics simulations of the full systems allows an analysis of the reliability of generalized Langevin dynamics as a function of the solute concentration.