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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>

熔融卤化物盐（Molten Halide Salts）作为储热与传热介质，已在太阳能热电厂、钍基熔盐堆（Thorium-Based Molten Salt Reactor）等诸多场景中得到广泛应用。与装置及系统设计紧密相关的熔融卤化物盐热物理性质（Thermophysical Properties），需在完整工作温度范围内实现精准测定。本研究实现了基于高通量分子动力学（High-Throughput Molecular Dynamics）计算的热物理数据库自动构建：共模拟30种卤化物体系，获得约3000条热物理性质数据，且与实验值吻合度良好。除热物理性质外，本研究还同步计算了体系结构信息，用以明确熔融卤化物盐热物理性质随温度的演化规律。该大型数据集可为熔融卤化物盐的实际应用提供有力支撑。

搜集汇总

背景与挑战

背景概述

该数据集包含30种熔融卤化物盐的高通量分子动力学计算结果，提供了约3,000个与实验值吻合良好的热物理性质数据，以及相关的结构信息，用于支持熔融卤化物盐在实际应用中的热物理性质研究。