Dielectric Screening Properties and Many Body Effects in Molten Salts

Matsunaga, Shigeki; Kondo, Takahiro; Saito, Masatoshi; Tamaki, Shigeru

doi:10.5772/34862

Cited by 1 publication

(2 citation statements)

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“…The weakening of the charges can be understood because the ions in molten salts possess less charge than the full valence number of the solids. 32 Figure 2C shows the percentages of the coordination complexes for each cation. The average coordination numbers (CNs) are tabulated in Table S4.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Lee

Zhang

et al. 2021

J. Phys. Chem. B

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Despite surging interest in molten salt reactors and thermal storage systems, knowledge of the physicochemical properties of molten salts are still inadequate due to demanding experiments that require high temperature, impurity control, and corrosion mitigation. Therefore, the ability to predict these properties for molten salts from first-principles computations is urgently needed. Herein, we developed and compared a machine-learned neural network force field (NNFF) and a reparametrized rigid ion model (RIM) for a prototypical molten salt LiF–NaF–KF (FLiNaK). We found that NNFF was able to reproduce both the structural and transport properties of the molten salt with first-principles accuracy and classical-MD computational efficiency. Furthermore, the correlation between the local atomic structures and the dynamics was identified by comparing with RIMs, suggesting the significance of polarization of anions implicitly embedded in the NNFF. This work demonstrated a computational framework that can facilitate the screening of molten salts with different chemical compositions, impurities, and additives, and at different thermodynamic conditions suitable for the next-generation nuclear reactors and thermal energy storage facilities.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…Further investigation of the new parameter set reveals “harder” Born–Mayer repulsion and weaker net charges. The weakening of the charges can be understood because the ions in molten salts possess less charge than the full valence number of the solids …”

Section: Resultsmentioning

confidence: 99%

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Lee

Zhang

et al. 2021

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

Dielectric Screening Properties and Many Body Effects in Molten Salts

Cited by 1 publication

References 42 publications

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

Comparative Studies of the Structural and Transport Properties of Molten Salt FLiNaK Using the Machine-Learned Neural Network and Reparametrized Classical Forcefields

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