An investigation of thermodynamics, microscopic structure, depolarized Rayleigh scattering, and collision dynamics in Xe-N2 supercritical mixtures
Journal of Molecular Liquids
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Thermodynamics, microscopic structure and (single molecule and collective) dynamics in Xe-N2 supercritical mixtures were studied using Molecular Dynamics simulations at a temperature of T = 323 K. The results agree well with previous experimental work on PVT-data and depolarized Rayleigh light scattering (DRLS). By using the corresponding DRLS time-correlation functions (TCFs), the contribution of orientational, interaction-induced and cross terms in the total DRLS TCF were evaluated. At all densities studied, the orientational part was found to be the most dominant. The Molecular Dynamics interaction potential model was compared with the most recent ab initio interaction potential energy surface (PES). Furthermore, quantum mechanical scattering calculations on the ab initio PES were used to provide integral and differential cross sections.
AuthorsMARINAKIS, S; Dellis, D; Samios, J; Collet, B; Versmold, H; Klos, J
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