TEMPERATURE-DEPENDENCE OF SINGLE-PARTICLE DYNAMICS OF FLEXIBLE LIQUIDTETRACHLOROMETHANE USING MOLECULAR-DYNAMICS SIMULATION

A molecular dynamics (MD) simulation, which includes all degrees of fr eedom of atomic motion, has been carried out in order to investigate t he temperature dependence of single particle dynamics such as translat ional and reorientational motions of liquid tetrachloromethane (CCl4), The translational diffusion coefficients D and first and second rank reorientational correlation times tau(lR) (l = 1, 2) of liquid CCl4 ar e simulated at three temperatures. Both motions are characteristics of the typical molecular liquids, and these simulated D and tau(lR) valu es and their activation energies are close to the experimental ones. T he Stokes-Einstein-Debye (SED) equations, which are based on a hydrody namics model, have also been checked for the D and tau(lR) values with changing the temperatures. It has been found that the SED equations h old for both values, and the hydrodynamical model is effective for the simulated liquid CCl4. (C) 1998 Elsevier Science B.V.