Local structure and dynamics of ions in LiCl-GdCl3, KCl-GdCl3 and LiCl-GdCl3-Gd2O3 melts: Ab initio molecular dynamics simulations and Raman spectroscopy

Zakirýanova, Irina D.; Zakiryanov, Dmitry; Zakiryanov, Petr O.

doi:10.1016/j.molliq.2023.121485

Cited by 3 publications

(1 citation statement)

References 31 publications

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“…In recent years, the demand for Gdcontaining materials such as reactor inhibitors, radiation shielding boards and medical diagnostic contrast agents, has increased significantly as a result of the ongoing promotion of global carbon emission reduction and the prevention and control of COVID-19. 11,12 However, the yield of Gd is restricted by extraction and preparation processes. Currently, calcium thermal reduction is the primary industrial-scale method for producing Gd.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical and kinetic studies on the electrolytic extraction of Gd on Bi electrode in LiCl–KCl melt

Ding,

Kong,

Gong

et al. 2024

New J. Chem.

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Section: Introductionmentioning

confidence: 99%

Electrochemical and kinetic studies on the electrolytic extraction of Gd on Bi electrode in LiCl–KCl melt

Ding,

Kong,

Gong

et al. 2024

New J. Chem.

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A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

Tian,

Zhang,

Guo

2024

The Journal of Chemical Physics

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Thermal energy storage and utilization has been widely concerned due to the intermittency, renewability, and economy of renewable energy. In this paper, the potential energy function of binary Na2CO3–K2CO3 salt was first constructed using the Deep Potential GENerator (DPGEN) enhanced sampling method. Deep potential molecular dynamics simulations were performed to calculate the thermal properties and structural evolution of binary carbonates. The results show that as the temperature increases from 1073 to 1273 K, the viscosity and thermal conductivity decrease from 5.011 mPa s and 0.502 W/(m K) to 2.526 mPa s and 0.481 W/(m K), respectively. The decrease in viscosity is related to the distance and interaction between the molten salt ions. In addition, the diffusion coefficients, energy barriers, ionic radius, angular distribution function, and coordination number of molten salt were calculated and analyzed. The CO32− exhibits a stable planar triangular structure. The ionic radius of Na+ is smaller than that of K+, which makes Na+ suffer less spatial hindrance during motion and has a higher diffusion coefficient. The energy barriers that Na+ needs to overcome to escape the Coulomb force is greater than that of K+ ions, so molten salt containing Na+ may possess greater heat storage potential. We believe that the potential function constructed with DPGEN enhanced sampling strategy can provide more convincing results for predicting the thermal properties of molten salts. This paper aims to provide a technical route to develop the novel complex molten salt phase change material for thermal energy storage.

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Electrical conductivity of GdCl3-LiCl and GdCl3-LiCl-Gd2O3 molten systems

Nikolaeva

Zakiryanova

Bovet

et al. 2023

JSCS

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The electrical conductivity of LiCl-GdCl3 molten systems with the gadolinium chloride additions ranging from 0 to 23 mol% was measured depending on both the temperature and concentration of GdCl3. The molar electrical conductivity of the molten GdCl3-LiCl system is calculated taking into account the assumption of additivity of the molar volume of the mixture. The obtained temperature dependencies can be approximated by Arrhenius-type equation. The effective activation energy Ea increased with the GdCl3 content. The liquidus temperatures of the studied systems were determined by differential scanning calorimetry. The high-temperature Raman spectra of LiCl-GdCl3 chloride melts were recorded. In addition, the electrical conductivity of 0.77LiCl-0.23GdCl3 molten system with 1 mol% of Gd2O3 was measured. The investigation demonstrates that the addition of gadolinium oxide results in a decrease of the electrical conductivity of the chloride molten system and growth of its liquidus temperature

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Local structure and dynamics of ions in LiCl-GdCl3, KCl-GdCl3 and LiCl-GdCl3-Gd2O3 melts: Ab initio molecular dynamics simulations and Raman spectroscopy

Cited by 3 publications

References 31 publications

Electrochemical and kinetic studies on the electrolytic extraction of Gd on Bi electrode in LiCl–KCl melt

Electrochemical and kinetic studies on the electrolytic extraction of Gd on Bi electrode in LiCl–KCl melt

A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

Electrical conductivity of GdCl3-LiCl and GdCl3-LiCl-Gd2O3 molten systems

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