Abstract
ABSTRACTThe local coordination structure, as well as its structural dynamics, of molten LiCl-KCl-PuCl3 mixture is revealed by first-principles molecular dynamics (FPMD) simulations in terms of radial distribution functions, partial structural factors, and van Hove correlation functions. The self-diffusion coefficients and ionic conductivities are evaluated from the mean square displacements of ions, and the viscosity is then estimated from the self-diffusion coefficient of Pu3+. It is concluded that the FPMD simulations give satisfactory results compared with existing literature values. Therefore, the FPMD simulations can provide basic physicochemical information if such information is unavailable in literature and microscopic insight into the mechanism of the pyroprocessing of spent nuclear fuels.
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