Design of radionuclide separations based on MD simulations

The development of selective materials for radionuclide separation is often a long and costly process, requiring labor-intensive chemical separations and extensive optimization. To streamline the development of selective materials, this study explores MD simulations to accelerate the identification of optimal separation conditions, extractant-radionuclide affinity, reducing the need for extensive experimental trials. We assessed the effectiveness of MD simulations using the challenging system of Sr²⁺ and Pb²⁺ with 18-crown-6 crown ether, focusing on the influence of different working media, including nitric, hydrochloric, formic, acetic, and perchloric acids, as well as potassium thiocyanate. The simulation results were validated experimentally by measuring the distribution weight ratios (Dw) of Sr²⁺ and Pb²⁺ using crown ether immobilized on a polymeric surface. Our findings demonstrate a strong correlation between MD predictions and experimental data, particularly highlighting acetic acid as a medium where Sr²⁺ forms stable complexes, while Pb²⁺ does not. This study confirms the suitability of MD simulations as a reliable tool for predicting the selectivity of extractants, enabling faster development of new scintillating and non-scintillating resins. By reducing the time and resources needed for experimental optimization, this approach offers a more efficient pathway for the development of advanced materials for radionuclide separation.