Nuclear Energy project – Innovative Process Support:

Aqueous Complexant Design. The FY-20 objective for this task at ORNL is to provide synthesis and computational support for the development of new aqueous holdback agents for minor actinide separation. Synthesis of aminopolycarboxylate reagents will be carried out in collaboration with Idaho National Laboratory with the goal of supplying their needs for experiments on complexation behavior of trivalent actinides and lanthanides. Efforts will include preparation of gram quantities of existing and entirely new materials for testing. Computations will be carried out to predict the binding geometries and key thermodynamic parameters of Ln(III) and Ac(III) complexes with new aqueous holdback agents using static DFT and DFT-based molecular dynamics simulations.