Computer Simulation Studies of Equilibrium Properties in CS2/C6H6 Liquid Mixtures

Equilibrium properties for the binary liquid mixture CS 2 /C 6 H 6 at a temperature of 298 K and densities corresponding to liquid−vapor coexistence have been calculated by molecular dynamics computer simulation considering the molar fractions x = 0.25, x = 0.5, and x = 0.75 for the benzene compound. The intermolecular interactions are described by an all-atom model in a (12/6) Lennard-Jones format with electrostatic interactions represented by point quadrupoles localized on the molecular centers of mass. We have computed thermodynamic data and structural information in terms of radial and angular distribution functions. Obtained results are in accordance with experimental findings. The analysis of local molar fractions, as well as the internal energies of the mixtures, indicate that the liquid system CS 2 /C 6 H 6 presents many features of an ideal binary mixture. From the radial and angular correlations between CS 2 and C 6 H 6 molecules, we conclude that first contact pairs prefer parallel configurations although no preferential ordering has been found within the first solvation shell.