Structure and Thermophysical Properties of Molten Calcium-Containing Multi-Component Chlorides by Using Specific BMH Potential Parameters

Xiaolan Wei, Dandan Chen, Shule Liu (), Weilong Wang (), Jing Ding and Jianfeng Lu
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Xiaolan Wei: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China
Dandan Chen: School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, 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
Jing Ding: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China
Jianfeng Lu: School of Materials Science and Engineering, Sun Yat-Sen University, Guangzhou 510006, China

Energies, 2022, vol. 15, issue 23, 1-14

Abstract: Chloride molten salts have become a potential heat storage material for the design of a new generation of concentrating solar power (CSP) (>700 °C) due to its abundant reserves and low cost. The difficulty of measuring the high-temperature thermal properties of chlorides can be effectively solved by using molecular dynamics simulation. However, it is challenging to get the thermophysical properties of multi-component molten salts containing CaCl 2 due to the lack of Born–Mayer–Huggins (BMH) potential parameters of CaCl 2 . Through comparative analysis of the structure and thermal properties of CaCl 2 , including density and thermal conductivity, a set of Born–Mayer–Huggins (BMH) potential parameters of CaCl 2 named SP2 is determined in this study. The density, specific heat capacity, and thermal conductivity of nine eutectic molten salts are simulated, including NaCl-CaCl 2 , KCl-CaCl 2 , NaCl-CaCl 2 -MgCl 2 , and NaCl-CaCl 2 -KCl, and the simulation results are found to be in good agreement with the experimental results. It is also found that the SP2 parameters are able to predict the thermal properties and structure of molten multicomponent chlorides including calcium.

Keywords: calcium chloride; classical molecular dynamics simulation; BMH potential parameters; thermophysical properties; structure (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: 2022
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