Thermal and Transport Properties of Molten Chloride Salts with Polarization Effect on Microstructure

Jianfeng Lu, Senfeng Yang, Gechuanqi Pan, Jing Ding, Shule Liu and Weilong Wang
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Jianfeng Lu: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China
Senfeng Yang: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China
Gechuanqi Pan: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China
Jing Ding: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China
Shule Liu: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China
Weilong Wang: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China

Energies, 2021, vol. 14, issue 3, 1-17

Abstract: Molten chloride salt is recognized as a promising heat transfer and storage medium in concentrating solar power in recent years, but there is a serious lack for thermal property data of molten chloride salts. In this work, local structures and thermal properties for molten chloride salt—including NaCl, MgCl 2 , and ZnCl 2 —were precisely simulated by Born–Mayer–Huggins (BMH) potential in a rigid ion model (RIM) and a polarizable ion model (PIM). Compared with experimental data, distances between cations, densities, and heat capacities of molten chloride slats calculated from PIM agree remarkably better than those from RIM. The polarization effect brings an extra contribution to screen large repulsive Coulombic interaction of cation–cation, and then it makes shorter distance between cations, larger density and lower heat capacity. For NaCl, MgCl 2 , and ZnCl 2 , PIM simulation deviations of distances between cations are respectively 3.8%, 3.7%, and 0.3%. The deviations of density and heat capacity for NaCl between PIM simulation and experiments are only 0.6% and 2.2%, and those for MgCl 2 and ZnCl 2 are 0.7–10.7%. As the temperature rises, the distance between cations increases and the structure turns into loose state, so the density and thermal conductivity decrease, while the ionic self-diffusion coefficient increases, which also agree well with the experimental results.

Keywords: molecular dynamics simulation; high-temperature heat transfer and storage; molten chloride salt; polarizable ion model; thermal and transport properties (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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