Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions

摘要

Molecular dynamics simulation studies were performed to investigate thestructural and dynamic properties of liquid carbon disulfide from ambient toelevated pressure conditions. The results obtained have revealed structuralchanges at high pressures, which are related to the more dense packing of themolecules inside the first solvation shell. The calculated neutron and X-Raystructure factors have been compared with available experimental diffractiondata, also revealing the pressure effects on the short-range structure of theliquid. The pressure effects on the translational, reorientational andresidence dynamics are very strong, revealing a significant slowing down whengoing from ambient pressure to 1.2 GPa. The translational dynamics of thelinear CS2 molecules have been found to be more anisotropic at elevatedpressures, where cage effects and librational motions are reflected on theshape of the calculated time correlation functions and their correspondingspectral densities.