Langevin dynamics simulation of L-J liquids

Abstract

The reliability of Langevin dynamics simulations is investigated and compared with moelcular dynamics simulations. Liquid Kr at three thermodynamic states was considered and a wide range of solute-solvent ratios analysed. While solute structure is reasonably reproduced, marked discrepancies are observed in the dynamic evolution. The agreement worsens as the solute concentration increases but there is a progressive improvement when the solvent concentration becomes lower. The proposed method enables us to analyse the effects on self-diffusion coefficients of direct and hydrodynamic interactions separately.