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

TL;DR

This study uses molecular dynamics simulations to explore how the structure and dynamics of liquid CS2 change from ambient to high-pressure conditions, revealing denser packing, structural modifications, and slowed molecular motions.

Contribution

It provides new insights into pressure-induced structural and dynamic changes in liquid CS2 through detailed simulation and comparison with experimental diffraction data.

Findings

Structural changes occur at high pressures due to denser molecular packing.

Pressure significantly slows down translational and reorientational dynamics.

Translational dynamics become more anisotropic at elevated pressures.

Abstract

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.