PNNL

Abstract

We use density functional theory to investigate the interactions of cerium, americium, and curium nitrates with crown ethers. Our calculations reveal that the modeled structure of cerium nitrate in crown ether is in good agreement with experimental data, exhibiting a strong binding energy of -2.5 eV. Our results demonstrate that crown ether can also bind americium and curium, providing insights into the potential applications of crown ether in radionuclide removal. Finally, we explore the impact of substituting nitrogen for oxygen in crown ether and find that this substitution significantly increases the binding energies. These findings demonstrate the potential for crowns in the design of radionuclide trapping systems.