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halide_satls_JSON_format

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DataCite Commons2020-08-26 更新2024-07-28 收录
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https://figshare.com/articles/halide_satls_JSON_format/11590131/2
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Molten halide salts have been extensively applied in diverse scenarios as heat storage and transfer medium such as solar thermal power plant and thorium based molten salt reactor. Thermophysical properties of molten halide salts closely related to device and system design should be determined accurately covering the entire operating temperature range. 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 3,000 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.<br>
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figshare
创建时间:
2020-01-13
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