In order to address the kinetic barriers in actinide recovery from nuclear waste via liquid-liquid extractions, it is of utmost importance to understand the solvation dynamics of extractants employed for extraction. Solvation energies of phosphonate extractants in n-dodecane, water, and at the interface of the two solvents were calculated using both density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Thermodynamic integration (TI) method was employed using the MD trajectories to obtain the free energy of solvation. DFT calculations were also performed in the presence and absence of explicit solvation molecules. Geometries for the solvation sphere for ligands were obtained from the MD simulations. The solvation energies were evaluated using several different density functionals, basis sets, and corrections with both explicit and implicit solvation spheres. This work will present a systematic analysis for calculating solvation energies for such systems.<br/>

Investigation of various computational methods for computing solvation energetics of phosphorus based extractants

255th National Meeting (2018)

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