Establishing Cost-Effective Computational Models for the Prediction of Lanthanoid Binding in [Ln(NO₃)]²⁺ (with Ln = La to Lu).

ABSTRACT: Evaluating the efficiency of predictive methods is critical to the processes of upscaling laboratory processes to full-scale operations on an industrial scale. With regard to separation of lanthanoids, there is a considerable motivation to optimize these processes because of immediate use in nuclear fuel cycle operations, nuclear forensics applications, and rare-earth metal recovery. Efficient predictive capabilities in Gibbs free energies of reaction are essential to optimize separations and ligand design for selective binding needed for various radiochemical applications such as nuclear fuel disposition and recycling of lanthanoid fission products into useful radioisotope products. Ligand design is essential for selective binding of lanthanoids, as separating contiguous lanthanoids is ch

SUBMITTER: Peterson CC 

PROVIDER: S-EPMC6649180 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature