Molecular dynamics simulation of microstructure and thermophysical properties of LiCl–CaCl2 eutectic molten salt
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Jinglong Liang
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Hui Li
Abstract
Chloride molten salt systems are widely used as electrolytes for molten salt electrolysis because of their relatively low eutectic temperatures and good thermal stability, but there is a serious lack of data on the thermophysical properties of chloride molten salts at elevated temperatures, whereas the nature of the electrolyte is very important for the electrolysis process. In this paper, the variation of the microstructure and thermophysical properties of the binary mixed LiCl–CaCl2 molten salt system with temperature and composition is calculated using molecular dynamics (MD) simulations based on the BMH potential. The microscopic conformations observed in LiCl–CaCl2 molten salts are mainly irregular, distorted tetrahedra and octahedra, which dynamically coexist, as analyzed by the radial distribution function, coordination number and angular distribution function. In addition, the effects of temperature and composition on the density, ionic self-diffusion coefficient, shear viscosity, and ionic conductivity of the molten salts were investigated, and the relationships of the thermophysical properties of LiCl–CaCl2 molten salts with temperature and composition were obtained, which provide fundamental thermophysical data for the molten salt electrolytes.
Acknowledgments
This work was supported by the National Natural Science Foundation of China (No. 52074125), and Tangshan Science and Technology Innovation Team Training Program Project (No. 21130207D).
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Research ethics: Not applicable.
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Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission.
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Competing interests: The authors states no conflict of interest.
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Research funding: None declared.
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Data availability: The raw data can be obtained on request from the corresponding author.
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© 2023 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Articles
- Molecular dynamics simulation of microstructure and thermophysical properties of LiCl–CaCl2 eutectic molten salt
- Extraction of 4-hydroxy benzoic acid from potato processing industrial waste
- Numerical simulation study of the effect of nonlinear side blowing on the flow of gas-liquid two-phase flow
- Design and performance optimization of diesel engine waste heat recovery methanol reforming hydrogen generation system
- Scale-up production of apple essences/hydroxypropyl-beta-cyclodextrin inclusion complexes: effects of the impeller type and the rotational speed on the characteristics of the inclusion complexes
- Investigations of the mixing efficiency of five novel micromixer designs with backward arrow inlet using the Villermaux Dushman protocol
- Preparation and flocculation performance of a cationic starch based flocculant
- Sustainable approach for catalytic epoxidation of oleic acid followed by in situ ring-opening hydrolysis with applied ion exchange resin
- Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt
- Modifications in impeller blades for high efficiency mixing of pseudoplastic fluid in a stirred tank
- Short Communications
- Areas of stability of the dynamic equilibrium points of a chemical reactor
Artikel in diesem Heft
- Frontmatter
- Articles
- Molecular dynamics simulation of microstructure and thermophysical properties of LiCl–CaCl2 eutectic molten salt
- Extraction of 4-hydroxy benzoic acid from potato processing industrial waste
- Numerical simulation study of the effect of nonlinear side blowing on the flow of gas-liquid two-phase flow
- Design and performance optimization of diesel engine waste heat recovery methanol reforming hydrogen generation system
- Scale-up production of apple essences/hydroxypropyl-beta-cyclodextrin inclusion complexes: effects of the impeller type and the rotational speed on the characteristics of the inclusion complexes
- Investigations of the mixing efficiency of five novel micromixer designs with backward arrow inlet using the Villermaux Dushman protocol
- Preparation and flocculation performance of a cationic starch based flocculant
- Sustainable approach for catalytic epoxidation of oleic acid followed by in situ ring-opening hydrolysis with applied ion exchange resin
- Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt
- Modifications in impeller blades for high efficiency mixing of pseudoplastic fluid in a stirred tank
- Short Communications
- Areas of stability of the dynamic equilibrium points of a chemical reactor
