Temperature dependence of single particle dynamics of flexible liquid carbon disulfide using molecular dynamics simulation

A molecular dynamics (MD) simulation, which includes all degrees of freedom of atomic motion, has been carried out in order to investigate the temperature dependence of single particle dynamics such as translational and reorientational motions of liquid carbon disulfide (CS2). The translational diffusion coefficients D and first and second rank reorientational correlation times tau(IR)(l = 1, 2) of liquid CS2 are simulated at three temperatures. Both motions are characteristics of the typical molecular liquids, and these simulated D and tau(IR) values and the activation energies of them are close to the experimental ones. The Stokes-Einstein-Debye (SED) equations, which are based on a hydrodynamics model, have also been checked for the D and tau(IR) values with changing the temperature. It has been found that the SED equations hold for both values, and the hydrodynamical model is effective for the simulated liquid CS2. (C) 1998 Elsevier Science B.V.