Due to their large radiotoxicities, recent efforts have been dedicated to minimizing the presence of transuranic elements such as americium (Am) and curium (Cm) within spent nuclear fuel. One process shown to successfully extract Am and Cm from spent fuel is known as Actinide Lanthanide Separation (ALSEP), however, this process suffers from fundamentally slow kinetics.  In order to improve the extraction mechanism, the majority of studies on ALSEP have focused on the thermodynamics of extraction. Within this work, interfacial conformations and dynamic behavior of the organic ligand 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEHEHP, used in ALSEP) will be presented. These interfacial behaviors were investigated through a combination of theoretical approaches (e.g. <i>ab initio </i>and molecular dynamic simulations) that were used to develop modified forcefield parameters, calculate diffusion coefficients, and determine interfacial configurations. Although elementary, these results can provide critical insight in understanding the mechanism behind ALSEP and, ultimately, assist in the identification of kinetic barriers.<br/>

Interfacial behaviors of HEHEHP ligand within biphasic solvents

256th National Meeting (2018)

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