MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-MIXTURES CCL4 CS2 .2. CONCENTRATION-DEPENDENCE OF THE TRANSLATIONAL AND ROTATIONAL MOTION/

Previous molecular dynamics studies on the liquid mixture CCl4/CS2 at three mole fractions and at room temperature have been extended to the molecular translation and rotation in this system. The linear and ang ular velocity, and the first and second order reorientational autocorr elation functions have been calculated and discussed in terms of the C Cl4 concentration in the mixture. Diffusion coefficients and rotation relaxation times tau1,s, tau2,s and tau(omega) have been evaluated for both species and were compared with experimental data. The agreement is found to be very good. This study also shows that, by increasing th e CCl4 concentration in the mixture, the dynamics of the CS2 molecules become increasingly restricted as compared with the dynamics of the C Cl4 molecules. This effect is less pronounced for the dynamics of the CCl4 molecule in the mixtures.