Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl<sub>2</sub>–LaCl<sub>3</sub> melt driven by machine learning

Zhao, Jia; Feng, Taixi; Lu, Guimin; Yu, Jianguo

doi:10.1039/d3ta03434h

Cited by 3 publications

(1 citation statement)

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“…Zhao et al studied the structure of molten NaCl–KCl–MgCl 2 –LaCl 3 mixtures using machine learning molecular dynamics (MD) and found that what they referred to as “La 3+ clusters” were disrupted with increasing MgCl 2 concentration. 54 Whereas this is likely, we make the case that MgCl 2 is very different from NaCl and not a spacer salt.…”

Section: Introductionmentioning

confidence: 99%

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃

Emerson,

Ivanov,

Gallington

et al. 2024

J. Phys. Chem. B

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Complex molten chloride salt mixtures of uranium, magnesium, and sodium are top candidates for promising nuclear energy technologies to produce electricity based on molten salt reactors. From a local structural perspective, LaCl3 is similar to UCl3 and hence a good proxy to study these complex salt mixtures. As fission products, lanthanide salts and their mixtures are also very important in their own right. This article describes from an experimental and theory perspective how very different the structural roles of MgCl2 and NaCl are in mixtures with LaCl3. We find that, whereas MgCl2 becomes an integral part of multivalent ionic networks, NaCl separates them. In a recent article (J. Am. Chem. Soc. 2022, 144, 21751–21762) we have called the disruptive behavior of NaCl “the spacer salt effect”. Because of the heterogeneous nature of these salt mixtures, there are multiple structural motifs in the melt, each with its particular free energetics. Our work identifies and quantifies these; it also elucidates the mechanisms through which Cl– ions exchange between Mg2+-rich and La3+-rich environments.

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Section: Introductionmentioning

confidence: 99%

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃

Emerson,

Ivanov,

Gallington

et al. 2024

J. Phys. Chem. B

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Deep potential molecular dynamic and electrochemical experiments to reveal the structure and behavior of Mn(II) in magnesium electrolysis

Feng,

Liu,

2024

Braz. J. Chem. Eng.

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Unveiling ionic redox potentials: Advancing prediction through large-scale MLMD and FEP integration

Feng,

Zhao,

Xie

et al. 2024

Chemical Engineering Science

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Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl₂–LaCl₃ melt driven by machine learning

Abstract: The local structure evolution and thermophysical properties of the NaCl–KCl–MgCl2–LaCl3 melt were thoroughly understood, which facilitates the advancement and innovation of molten salt electrolytic production for Mg–La alloys.

Cited by 3 publications

References 66 publications

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃

Deep potential molecular dynamic and electrochemical experiments to reveal the structure and behavior of Mn(II) in magnesium electrolysis

Unveiling ionic redox potentials: Advancing prediction through large-scale MLMD and FEP integration

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Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl2–LaCl3 melt driven by machine learning

Abstract: The local structure evolution and thermophysical properties of the NaCl–KCl–MgCl2–LaCl3 melt were thoroughly understood, which facilitates the advancement and innovation of molten salt electrolytic production for Mg–La alloys.

Cited by 3 publications

References 66 publications

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl3

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl3

Deep potential molecular dynamic and electrochemical experiments to reveal the structure and behavior of Mn(II) in magnesium electrolysis

Unveiling ionic redox potentials: Advancing prediction through large-scale MLMD and FEP integration

Contact Info

Product

Resources

About

Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl₂–LaCl₃ melt driven by machine learning

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃

Heterogeneous Structure, Mechanisms of Counterion Exchange, and the Spacer Salt Effect in Complex Molten Salt Mixtures Including LaCl₃