Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics

Online extraction of fission products, such as the medical isotope Mo-99, is a key advantage of the proposed molten salt nuclear reactor design. The chemical and structural behavior of Mo solvated in fluoride salt has been relatively unknown. Ab initio molecular dynamics simulations were employed to...

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Veröffentlicht in:The journal of physical chemistry. B 2021-01, Vol.125 (1), p.211-218
Hauptverfasser: Clark, Austin David, Lee, Wan Luan, Solano, Andrew Russell, Williams, Tyler Bruce, Meyer, Gabriel Scott, Tait, Granite J, Battraw, Ben C, Nickerson, Stella D
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container_issue 1
container_start_page 211
container_title The journal of physical chemistry. B
container_volume 125
creator Clark, Austin David
Lee, Wan Luan
Solano, Andrew Russell
Williams, Tyler Bruce
Meyer, Gabriel Scott
Tait, Granite J
Battraw, Ben C
Nickerson, Stella D
description Online extraction of fission products, such as the medical isotope Mo-99, is a key advantage of the proposed molten salt nuclear reactor design. The chemical and structural behavior of Mo solvated in fluoride salt has been relatively unknown. Ab initio molecular dynamics simulations were employed to examine the behavior of molybdenum in the molten salt FLiNaK (LiF-NaF-KF) for oxidation states between 0 and 6+. Mo complexation was found to vary with the Mo oxidation state, with lower oxidation states tending to result in complexes with more molybdenum ions. Complexes containing multiple Mo ions were observed for all Mo oxidation states studied except 5+ and 6+. A relationship between the solubility of a complex and electronic isolation of a complex in a molten salt is explored using the Bader atoms in molecule electron density partitioning scheme, with more volatile complexes exhibiting greater electronic isolation. The impacts of UF and H O on the predominant molybdenum species are also considered. While no impacts on Mo behavior by UF were observed, Mo-O interactions may inhibit the formation of complexes containing multiple Mo ions.
doi_str_mv 10.1021/acs.jpcb.0c07354
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title Complexation of Mo in FLiNaK Molten Salt: Insight from Ab Initio Molecular Dynamics
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