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• W4214860931 endingPage "111658" @default.
• W4214860931 startingPage "111658" @default.
• W4214860931 abstract "The NaCl–CaCl2 based composite is a novel high-temperature heat transfer and solar thermal storage material with enhanced specific heat capacity by dissolving metallic magnesium in the molten salt. However, the enhancement mechanism and the interactions between Mg atoms and various ions in the molten NaCl–CaCl2 are not clear. In this work, the interfacial effects of local coordination structures around the nano Mg particle and the bonding characteristics between Mg atoms and molten salt ions were studied from both the chemical and physical points of view by using the ab-initio molecular dynamics simulations. The results indicate that [MgNam]n+ and [MgCax]y + clusters are formed at the interface according to the analysis of calculated Mayer bond orders. A compressed ion layer with higer ion densities of Na+ and Cl− ions is formed around the nano Mg particle. Moreover, a calculated specific heat capacity of 1.387 J g−1 K−1 is obtained with an enhancement of 25.98% for the Mg/NaCl–CaCl2 system, which is mainly resulted from the formed compressed ion layer and decreased potential energy due to the interfacial effect. And a theoretical thermal energy storage density with an enhancement of 29.59% is achieved for the Mg/NaCl–CaCl2 composite at 873 K compared to the pure molten salt." @default.
• W4214860931 created "2022-03-05" @default.
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• W4214860931 date "2022-06-01" @default.
• W4214860931 modified "2023-10-16" @default.
• W4214860931 title "Effect of metallic magnesium on enhanced specific heat capacity of chloride molten salts for solar thermal storage applications" @default.
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• W4214860931 doi "https://doi.org/10.1016/j.solmat.2022.111658" @default.
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