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

Abstract

Molecular dynamics simulation studies were performed to investigate the structural and dynamic properties of liquid carbon disulfide (CS) 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 CS 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.

Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal–Organic Framework

“…These peaks may be attributed to frustrated translations due to the local structure around the fluid molecules 24 , which results from a combination of fluid-MOF and fluid-fluid interactions. In the case of N2 and CH4, where fluid-MOF interactions are weaker, the blue-shifted peaks are clear indications of more strongly correlated dimer and trimer motions 23,25,26 . The longer by-passing time for CH4 emphasizes that the higher frequency peaks could probably be attributed to the long-lasting molecular collisional effects, which are reflected on the slower decay of its by-passing tcf.…”

The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective

“…A direct calculation of the static structure factors can also confirm the symmetry of the two generated crystal phases. More in details, the Neutrons-weighted structure factor can be expressed as 50,64  …”

Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water

“…Taking into account that by definition the tetrahedral and trigonal order parameters depend upon the distribution of nearest neighbors, this signifies that the closest three and four neighbors of each individual water molecule are distributed over a more extended length scale of the first and second solvation shell, which are located at 4.22 and 6.75 Å, respectively at the bulk density of 2.0 c  .In order to provide a deeper description of these effects, the distribution of nearest neighbors and their contribution on the overall shape of the O-O rdfs obtained were systematically explored by employing a methodology similar to the one used in recent studies[64,65]. The nearest neighbors have been classified by sorting their distances from a central molecule.…”