  Molecular dynamics simulation studies were performed to investigate the
structural and dynamic properties of liquid carbon disulfide from ambient to
elevated pressure conditions. The results obtained have revealed structural
changes at high pressures, which are related to the more dense packing of the
molecules inside the first solvation shell. The calculated neutron and X-Ray
structure factors have been compared with available experimental diffraction
data, also revealing the pressure effects on the short-range structure of the
liquid. The pressure effects on the translational, reorientational and
residence dynamics are very strong, revealing a significant slowing down when
going from ambient pressure to 1.2 GPa. The translational dynamics of the
linear CS2 molecules have been found to be more anisotropic at elevated
pressures, where cage effects and librational motions are reflected on the
shape of the calculated time correlation functions and their corresponding
spectral densities.

Materials Science