Molecular dynamics simulation of the liquid mixtures CCl4/CS2

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 angular velocity, and the first and second order reorientational autocorrelation functions have been calculated and discussed in terms of the CCl4 concentration in the mixture. Diffusion coefficients and rotation relaxation times τ1,s, τ2,s and τθ 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 the CCl4 concentration in the mixture, the dynamics of the CS2 molecules become increasingly restricted as compared with the dynamics of the CCl4 molecules. This effect is less pronounced for the dynamics of the CCl4 molecule in the mixtures.