Molten salts (MSs) have been used in numerous important applications, including lanthanide (Ln) extraction. Spectroscopic and other properties of Ln ions in MSs have been experimentally investigated. In a MS environment, spectra of Ln ions exhibit a number of both sharp and weak bands arising from f -&gt; f transitions, while from f -&gt; d transitions are the origin of broad and strong features. In all cases, the strong bands are sensitive to the ionic environment [1]. Here, we use advanced ab initio molecular dynamics simulations and time-dependent density functional theory calculations to investigate thermodynamics, transport, and spectroscopy of Ln elements in MSs. Specifically, we study Eu, La, Nd, Tm in a pure KCl MS and in a KCl/LiCl MS mixture. The effects of solvating environment, the number of f electrons and other factors affecting spectral properties of the Ln ions will be discussed.

Theoretical investigation of lanthanide ions in molten salts

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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