Abstract The first principle molecular dynamics (FPMD) simulations in combination with experimental measurements are applied to investigate the thermophysical properties and structural evolution of MgCl2–NaCl–KCl (MNK) eutectic. The densities, melting point, and enthalpy of fusion simulated by FPMD within NPT ensemble are consistent with experimental results. Besides, the thermal conductivity of molten MNK eutectic evaluated from FPMD simulations with NVT ensemble gives satisfactory result. Furthermore, the shear viscosities of MNK eutectic are deduced based on ion self-diffusion coefficients and solvodynamic radius, similar to the data estimated by additive contribution method. Eventually, the change rules of radial and angular distribution functions and structural factor of MNK eutectic during melting are revealed, and the melting mechanism is proposed from the evolution of polyhedral coordination structures. These results are heuristic in structure-activity relationship of MNK eutectic, which sheds insight for further development of efficient heat transfer and storage media through microstructure engineering.

中文翻译：

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揭示 MgCl2–NaCl–KCl 共晶的热物理性质和微观结构演变：FPMD 模拟和实验测量

摘要 应用第一原理分子动力学 (FPMD) 模拟结合实验测量来研究 MgCl2-NaCl-KCl (MNK) 共晶的热物理性质和结构演变。FPMD 在 NPT 系综中模拟的密度、熔点和熔化焓与实验结果一致。此外，从具有 NVT 系综的 FPMD 模拟评估的熔融 MNK 共晶的热导率给出了令人满意的结果。此外，MNK共晶的剪切粘度是基于离子自扩散系数和溶剂动力学半径推导出来的，类似于加法贡献法估计的数据。最终揭示了熔融过程中MNK共晶的径向和角分布函数和结构因子的变化规律，并从多面体配位结构的演化提出熔化机制。这些结果对 MNK 共晶的构效关系具有启发性，为通过微结构工程进一步开发有效的传热和存储介质提供了见解。