Estimation of key physical properties for LaCl3 in molten eutectic LiCl–KCl by fitting cyclic voltammetry data to a BET-based electrode reaction kinetics model

Samin, Adib J.; Wang, Zhonghang; Lahti, Erik; Simpson, Michael F.; Zhang, Jinsuo

doi:10.1016/j.jnucmat.2016.04.002

Cited by 23 publications

(18 citation statements)

References 26 publications

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“…This indicates that the concentration of La in the molten salt affects its apparent potential in the salt. In a more recent study conducted by Samin [25], it is demonstrated that the apparent potential of La is indeed affected by its concentration and the results are summarized in Table A - [21]. In more recent research, Tang and Pesic [24] reported activity coefficient of LaCl3 from 693 K to 813 K in Table A -9.…”

Section: Lanthanummentioning

confidence: 94%

“…Besides using the traditional CV analysis methods, we have also developed a BET model to determine formal potential, diffusion coefficient, transfer coefficient, and standard rate constant by fitting experimental CV data [25,49]. In the model, both oxidized (RE 3+ ) and reduced species (RE) concentration as a function of time and location is governed by diffusion equations:…”

Section: 2 Numerical Simulation Using Bet Modelmentioning

confidence: 99%

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Rare Earth Electrochemical Property Measurements and Phase Diagram Development in a Complex Molten Salt Mixture for Molten Salt Recycle

Zhang

Guo

2018

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Section: Lanthanummentioning

confidence: 94%

Section: 2 Numerical Simulation Using Bet Modelmentioning

confidence: 99%

Rare Earth Electrochemical Property Measurements and Phase Diagram Development in a Complex Molten Salt Mixture for Molten Salt Recycle

Zhang

Guo

2018

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“…For instance, while obtaining experimental densities can be relatively straightforward, determining other important thermodynamic, transport, and structural (X-ray/neutron diffraction) properties can be a time-consuming and expensive endeavor. Moreover, even when experimental databanks exist for certain molten salts, uncertainties in the order of ±20% are common, posing obstacles in designing systems that utilize molten salts. − Therefore, the development of theoretical techniques that are not limited by the constraints faced in experiments and can evaluate any arbitrary salt composition and temperature is of great interest.…”

Section: Introductionmentioning

confidence: 99%

Development of a Neural Network Potential for Modeling Molten LiCl/KCl Salts: Bridging Efficiency and Accuracy

Bin Faheem,

Lee

2024

J. Phys. Chem. C

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Optimizing molten salts for molten salt reactors and concentrated solar power can be challenging due to limited experimental data. To tackle this, we utilize neural network potentials (NNPs) for the atomistic modeling of molten salts and use the widely popular LiCl/KCl salts as prototype systems. Based on the results reported herein, the NNP exhibits remarkable accuracy and is similar to density functional theory calculations. The reliability of the NNP was due to a rigorous approach to acquiring training data, which covered atomic configurations at different temperatures and pressures for pure LiCl, pure KCl, and LiCl−KCl (58.8% mol LiCl) systems. It was observed that the NNP reasonably reproduced experimental physical properties of molten LiCl/KCl salts across various compositions and temperatures and microstructures that are similar to highly accurate first-principles molecular dynamics. Furthermore, the NNP was employed to calculate diffusion coefficients of molten LiCl−KCl salts, for which no current experimental data are available. From this, we verify the NNP by reporting the well-known Chemla effect in molten LiCl−KCl systems. We further employ the use of the NNP to predict the phase diagram of the LiCl−KCl system by using solid−liquid coexistence simulations. The robustness and versatility of the NNP reported in this study demonstrate the promising potential of the developed NNP in overcoming the longstanding trade-offs between computational efficiency and accuracy in the MD simulations of molten salts.

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“…Cyclic voltammetry (CV) is one electroanalytical technique that has been employed in the molten LiCl-KCl eutectic to investigate the electrochemical, diffusion, and kinetic behavior of solvated actinide and lanthanide chlorides [4,[13][14][15][16][17][18][19][20]. Actinide chloride data is more abundant, as actinides pose greater proliferation risk and are the main analytes of interest in the electrorefiner.…”

Section: Introductionmentioning

confidence: 99%

Cyclic voltammetry of samarium ions in the molten LiCl-KCl eutectic for diffusion coefficient analysis

Singh¹,

Bruneau²,

Chidambaram³

2019

Preprint

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Cyclic voltammetry (CV) was used to investigate the electrochemical behavior of SmCl3 when it is solvated in the molten LiCl-KCl eutectic at 773 K. An experimental method obtained from the literature was adjusted to produce repeatable current responses attributed to the Sm3+/Sm2+ reaction couple and to determine working electrode surface area. The effect of solvating SmCl3 at high concentration was investigated as it relates to electrochemical reversibility and diffusion coefficient analysis. An electrochemically reversible region was identified using correlations between the current response and the scan rate along with peak current ratio measurements. In these, the reversibility was unaffected by increasing concentration. The correlation between current response and concentration was less linear than expected, suggesting the effects of additional modes of diffusion, solution resistance, and charge transfer kinetics may be contributing more at high concentrations. The measurement errors associated with peak current response, working electrode surface area, and melt temperature were used to estimate the associated uncertainties of the reported diffusion coefficients of Sm3+ in the molten LiCl-KCl eutectic. These diffusion coefficient values were found to be relatively consistent with values for Sm3+ reported in the literature for lower concentrations.

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Estimation of key physical properties for LaCl3 in molten eutectic LiCl–KCl by fitting cyclic voltammetry data to a BET-based electrode reaction kinetics model

Cited by 23 publications

References 26 publications

Rare Earth Electrochemical Property Measurements and Phase Diagram Development in a Complex Molten Salt Mixture for Molten Salt Recycle

Rare Earth Electrochemical Property Measurements and Phase Diagram Development in a Complex Molten Salt Mixture for Molten Salt Recycle

Development of a Neural Network Potential for Modeling Molten LiCl/KCl Salts: Bridging Efficiency and Accuracy

Cyclic voltammetry of samarium ions in the molten LiCl-KCl eutectic for diffusion coefficient analysis

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