Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-Ray Absorption Spectroscopy Data by Machine Learning

Zheng, Kaifeng; Marcella, Nicholas; Smith, Anna L.; Frenkel, Anatoly I.

doi:10.1021/acs.jpcc.4c01898

Title: Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-Ray Absorption Spectroscopy Data by Machine Learning

Journal Article · 26 April 2024 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.4c01898 · OSTI ID:2407325

Zheng, Kaifeng ^[1]; Marcella, Nicholas ^[2];

^[3];

^[4]

Stony Brook Univ., NY (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States)
Delft Univ. of Technology (Netherlands)
Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Thermal properties of actinides in molten salts are linked to the strongly disordered local environment of actinide ions. Here, we illustrate both the limitations of the commonly used fitting method for analysis of extended X-ray absorption fine structure (EXAFS) spectra in molten UF₄ and a possible solution using an "objective neural network - EXAFS" (ONNE) method. ONNE provides both extraction of the pair distribution function, as validated by its application to the EXAFS spectra calculated on molecular dynamics trajectory, and the EXAFS data reconstruction. The ONNE analysis of the molten UF4 has revealed reduction of the first nearest neighbor U-F coordination number, expansion of the U-F bond length and smaller contribution to the second shell compared to its crystalline counterpart. This method is therefore an attractive alternative to conventional EXAFS analysis and molecular dynamics simulations for studies of disordered environment of actinides in molten salts.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704; SC0022199

OSTI ID:: 2407325

Report Number(s):: BNL--225862-2024-JAAM

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 18 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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