With the continued generation of nuclear power, management of high-level waste is becoming increasingly relevant. Transuranium actinides (e.g. neptunium, americium, and curium) are of particular interest as these elements have been identified as the major contributors to long-term radiotoxicity of nuclear waste and are the main targets for transmutation. Even so, satisfactory transmutation can only be achieved after the separation of the actinides from lanthanide fission products – a herculean task that has daunted scientists since the discovery of transuranium actinides. Herein, an extractant mixture of N,N,N′,N′-tetra(2-ethylhexyl)diglycolamide (T2EHDGA) and 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEHEHP), proposed for the Actinide-Lanthanide Separation (ALSEP) process, were investigated in biphasic n-dodecane + water solution. Molecular dynamics simulations were performed on systems composed of 0 M to 6 M HNNO3 to understand the effects of varying aqueous acidity on surface behaviors and coordination environments near the Gibbs dividing surface. Specifically, this work aims to provide a complete molecular picture by probing the respective chemical interactions, spatial distribution of extractants, interfacial orientation, and extractant conformation of HEHEHP and T2EHDGA.

Interfacial behaviors of ALSEP organic extractants: An atomic perspective derived from molecular dynamics simulation

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.