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Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions
Ioannis Skarmoutsos1, Stefano Mossa2, Jannis Samios1
1Department of Chemistry, Laboratory of Physical Chemistry, University of Athens, Panepistimiopolis, 157-71 Athens, Greece.
The Journal of Chemical Physics
|October 27, 2016
Summary
High pressure significantly alters liquid carbon disulfide (CS2) structure and dynamics. Molecular dynamics simulations show denser packing and slower molecular motion under pressure, impacting its short-range order and translational behavior.
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Understanding liquid properties under extreme conditions is crucial for various scientific fields.
- Carbon disulfide (CS2) is a simple yet interesting molecule with unique structural and dynamic behaviors.
Purpose of the Study:
- To investigate the structural and dynamic properties of liquid carbon disulfide (CS2) under elevated pressure conditions using molecular dynamics simulations.
- To elucidate the effects of pressure on molecular packing, short-range structure, and various molecular dynamics (translational, reorientational, residence).
Main Methods:
- Molecular dynamics (MD) simulations were employed to model liquid CS2.
- Calculations of neutron and X-ray structure factors were performed.
- Comparison with experimental diffraction data was conducted to validate simulation results.
Main Results:
- Elevated pressures lead to denser molecular packing within the first solvation shell of liquid CS2.
- Pressure significantly affects the short-range structure, as evidenced by structure factors.
- Translational, reorientational, and residence dynamics exhibit a pronounced slowing down from ambient pressure to 1.2 GPa.
- Translational dynamics become more anisotropic at higher pressures, with observable cage effects and librational motions.
Conclusions:
- High pressure induces significant structural rearrangements and dynamic changes in liquid carbon disulfide.
- The study provides detailed insights into the pressure-dependent behavior of liquid CS2, complementing experimental findings.
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