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Molecular Dynamics Studies Regarding the Role of Dibutyl Phosphoric Acid on Supramolecular Assembly in Solvent Extraction Systems


The management of radioactive waste is an important question to answer as the necessity of carbon emissions free power generation becomes a ever more critical facet of poverty reduction. One possible remedy is to utilize solvent extraction (SX) to treat nuclear power plant waste for use reuse. Di-butyl phosphate (HDBP) is a degradation product of tri-butyl phosphate (TBP), often produced due to the acidic and radioactive conditions within many SX processes. Its formation contributes to the creation of supra-molecular structures of extraction agents even before organic phases come into contact with any metal ion. These structures are critical to the selectivity and the efficiency of solvent extraction processes. Despite their importance, much theoretical work remains to better understand the nature of these aggregates. This dissertation describes the study of HDBP and its contributing aggregate structures through molecular dynamics in order to contribute to a further theoretical knowledge of aggregation phenomenon in SX contexts.

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