In this talk, I will discuss how we use first-principles molecular dynamics simulations to investigate the structure of UCl3 and UCl4 in molten NaCl and MgCl2 at various mole fractions and their mixtures. Coordination, structure, and dynamics of the first solvation shell will be analyzed in detail as a function of increasing uranium concentration. In addition, network formation will be examined in detail to compare the difference between UCl3 and UCl4 as well as that between NaCl and MgCl2.

First principles molecular dynamics simulations of U(III) and U(IV) in Molten chlorides

ACS Spring 2022

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