Computational Discovery of a Novel Nd3+ -Selective Macrocyclic Scaffold for Rare Earth Separation

This paper reports the computational discovery of a novel macrocyclic ligand predicted to selectively capture neodymium (Nd³⁺) while rejecting dysprosium (Dy³⁺) in solution — two rare earth metals that are notoriously difficult to separate due to their nearly identical ionic size (7 picometer difference). Both metals are co-extracted together when recycling NdFeB permanent magnets from electric vehicles and wind turbines. Separating them is one of the hardest problems in rare earth hydrometallurgy, currently requiring dozens of solvent extraction stages. The ligand was identified using GeoSol-αα v4, a geometric screening engine developed by the author, and confirmed absent from scientific and patent literature (April 2026). A two-step synthesis from commercially available starting materials is proposed. The paper also identifies a novel rare earth host matrix candidate from a computational screening of 1,332 Materials Project entries. All findings are disclosed as formal prior art. Experimental validation pending. Download the paper for full structural and physicochemical details.