On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity

Summers, Thomas Jeffrey; Taylor, Michael Gilbert; Augustine, Logan James; Janssen, Jan; Perez, Danny; Batista, Enrique Ricardo; Yang, Ping

doi:10.1021/jacsau.4c00770

On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity

Journal Article · Mon Nov 18 00:00:00 EST 2024 · JACS Au

DOI:https://doi.org/10.1021/jacsau.4c00770· OSTI ID:2477869

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

The lanthanide elements are crucial components in numerous technologies, yet their industrial production through liquid–liquid extraction continues to be economically and environmentally costly due to the challenge of separating elements with similar physicochemical properties. While computational ligand screening has shown promise toward discovering efficient extractants, the complexity of constructing chemically sensible 3D structures (often by hand), coupled with the high cost of quantum chemistry calculations, often limits exploration of the vast ligand chemical and conformational space in favor of local exploration around known chemistries. Moreover, metal complexes can have many stable configurations whose differences in energies exceed the small energy differences that determine the extractant selectivity for certain lanthanides. Because of this difference, incorrect selectivity predictions can be made if the lowest energy coordination complex is not identified and modeled. To address this issue, we present a high-throughput computational workflow that automates the construction and quantum mechanical modeling of 3D lanthanide-extractant complexes. This approach allows for an unbiased search of distinct configurational and compositional variations for each metal, enabling accurate predictions of their solution structures and lanthanide selectivity. As showcased by three extractants from diverse chemical categories-a crown ether, a phenanthroline monocarboxamide, and a malonamide-it is found that sampling the lanthanide-ligand configuration space is critical to correctly predicting the metal coordination environment and experimental lanthanide selectivity trends.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Nuclear Energy (NE); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2477869

Alternate ID(s):: OSTI ID: 2478642

Report Number(s):: LA-UR--24-27517

Journal Information:: JACS Au, Journal Name: JACS Au Journal Issue: 2 Vol. 5; ISSN 2691-3704

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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