1. Local orientational correlations in fluidCO 2 in a wide range of thermodynamic parameters
- Author
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Michele Nardone, P. Cipriani, and F. P. Ricci
- Subjects
Physics ,Molecular dynamics ,Chemical physics ,Neutron diffraction ,Range (statistics) ,General Physics and Astronomy ,Neutron ,Function (mathematics) ,Neutron scattering ,Electrostatics ,Supercritical fluid - Abstract
In this paper we present a thorough study of the local microscopic structure of carbon dioxide in a wide thermodynamic region, covering both undercritical and supercritical states. From neutron diffraction measurements we derive accurate information on the neutron weighted distribution function,gnw (τ), which allows us to single out a realistic interaction potential to be used in Molecular Dynamics (MD) simulations. These MD simulations are then performed to supplement the information obtained from the neutron scattering experiments. In such a way we determine appropriateaverages of the molecular distribution function,g(R, ω1,ω2). The presence of preferred relative orientations between neighbouring molecules is evident. We find that, among first neighbouring molecules,T-shaped configurations are largely preferred in all the investigated thermodynamic states and that electrostatic interactions play a crucial role in determining the local structure of the fluid.
- Published
- 1998
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