Due to their highly ionic character, the trivalent f-element cations (such as Cm3+) impose significant order in polar solvents (for example, water), and their solvation is an important parameter affecting molecular interactions and dynamics. This is particularly evident in solution complexation reactions, where entropy gains can override enthalpic interactions and cation desolvation is a main thermodynamic driver. While these solvation phenomena have been extensively studied in water, significantly less attention has been paid to mixed solvents – despite their prevalence at D.O.E. waste sites. This work explores differences in ion-solvent organizational structure and dynamics based on the composition of the primary solvation shell of the Cm3+ ion using a combination of gas-phase electronic structure calculations and solution-phase dynamic simulations.

Solvation of Cm3+ in binary water/methanol solutions

251st National Meeting (2016)

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