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    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 7749-7755 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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