Optimization of separation methods for lanthanides has become crucial since lanthanides play a vital role in advanced technology, supplies are limited, and their separation is particularly challenging. Our work provides a theoretical model for a fundamental understanding of coordination preferences involved in the extraction process. The theoretical protocol implemented in our study includes an in-depth analysis of the step-wise reactions involved in a two-phased extraction by considering different possible coordination environments, thereby gaining essential knowledge of the mechanism of complex formation. This unique computational analysis provides thermodynamic and structural information that complements experimental observations in greater depth than previous studies.A step-wise mechanism in the separation of lanthanides between solvent phases as a function of solvent and complexing agent will be presented with emphasis on acetylacetone, butyric acid and substituted forms of this acid.Harrison and Penchoff gratefully acknowledge the support of the National Science Foundation under grant OCI-0904972 �Computational chemistry and physics beyond the petascale.�

Theoretical studies of the complexation process of lanthanides in separations by solvent extraction

247th National Meeting (2014)

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