Abstract Molten binary chloride salts are considered as promising heat transfer and storage mediums in a Concentrating Solar Power (CSP) Station. The properties of them over the entire operating temperature are required to be calculated, since they are difficult to be measured under high-temperature conditions. Reliable numerical method is an alternative tool to accurately predict thermal properties of molten salts from the viewpoint of micro-structure. Based on the effective Born-Mayer-Huggins (BMH) pair potential model, the local structures and thermodynamic properties of lithium-potassium chloride were computed by using Molecular Dynamics simulations (MD) and the results are consistent with available experimental literature data. The simulation results prove that BMH force field is reasonable to be adopted to predict the properties of various molten chloride salts and their mixtures. The minimum errors of thermal properties above are all within 11.1%, which is accurate and reliable. The results show that Li+ promotes the diffusion of the system efficiently. In addition, the specific heat capacity and thermal conductivity are significantly improved with the increase of Li+. The database of thermal properties and structures of this work are significant for accurate design of material structure and regulation of thermal storage system performance.

中文翻译：

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二氯盐作为高温蓄热和传递介质的传热传质特性

摘要 熔融二氯化物盐被认为是聚光太阳能 (CSP) 站中很有前途的传热和储存介质。需要计算它们在整个工作温度下的特性，因为它们在高温条件下难以测量。可靠的数值方法是从微观结构的角度准确预测熔盐热性质的替代工具。基于有效的Born-Mayer-Huggins (BMH)对势模型，使用分子动力学模拟(MD)计算了锂-氯化钾的局部结构和热力学性质，结果与现有的实验文献数据一致。模拟结果证明，采用 BMH 力场来预测各种熔融氯化物盐及其混合物的性质是合理的。以上热性能最小误差均在11.1%以内，准确可靠。结果表明，Li+有效地促进了体系的扩散。此外，随着Li+的增加，比热容和导热系数显着提高。这项工作的热性能和结构数据库对于材料结构的精确设计和蓄热系统性能的调节具有重要意义。随着Li+的增加，比热容和导热系数显着提高。这项工作的热性能和结构数据库对于材料结构的精确设计和蓄热系统性能的调节具有重要意义。随着Li+的增加，比热容和导热系数显着提高。这项工作的热性能和结构数据库对于材料结构的精确设计和蓄热系统性能的调节具有重要意义。