Molten Salt Material

Descriptions

Molten salts are promising thermal energy storage（TES）materials. Thermophysical properties of molten halide salts closely related to device and system design should be determined accurately covering the entire operating temperature range. Although multi-components salts are actually used, structural and thermophysical properties of pure salts are essential for complementing the basic thermodynamic data and developing new type halide materials. In this work, we demonstrate automated generation of thermophysical databases from high-throughput molecular dynamics calculations. A total of 30 halide systems have been simulated and about 2,500 thermophysical properties are obtained in good agreement with experimental values. In addition to thermophysical properties, structural information is also computed for ascertaining evolution law of thermophysical properties of molten halide salts with temperature. The large dataset thus provides support for practical application of molten halide salts. The core modules include the followings: Two files: The ICSD_parameters_file contains the crystal structure information queried in Inorganic Crystal Structure Database (ICSD) while the PIM paramaters_file contains the parameters of polarizable ion model (PIM) gathered from literature.