Journal of Chemical Physics, Vol.106, No.18, 7749-7755, 1997
Local Orientational Correlations and Short-Time Anisotropic Motion in Molecular Liquids - Computer-Simulations of Liquid CO2
Molecular dynamic (MD) simulations of liquid CO2 at 250 MPa pressure and room temperature have been performed using a flexible model potential. A detailed analysis of the data reveal the full three-dimensional local structure of coordination shells that exhibit significant deviations from spherical symmetry with strong angular correlations among the molecules which form the inner coordination shell of the local liquid structure. Structures resembling T-shaped and offset-parallel CO2 dimers similar to those found in molecular beam and low temperature experiments have been identified, the T-shaped dimer having higher probability to be formed than the offset-parallel configuration. Local motion on short time scale is found to be different along three principal directions of a local coordinate frame.
Keywords:CARBON-DIOXIDE DIMER;SPATIAL-DISTRIBUTION FUNCTIONS;NEUTRON-DIFFRACTION;FRACTAL ANALYSIS;PAIR POTENTIALS;DYNAMICS;SPECTROSCOPY;WATER;CH3CL;MODEL