Ternary eutectic salts composed of MgCl, NaCl, and KCl, referred to as MNK salts, have recently emerged as promising candidates as high-temperature heat transfer fluids and thermal energy storage media. In this study, we performed classical molecular dynamics (MD) simulations to predict the densities, specific heat capacities, viscosities, and ionic self-diffusivities for MNK salts over a wide temperature range. The impact of LiCl additive on their thermophysical properties was also investigated. To capture the electronic polarization of Cl anions by neighboring cations, we developed a novel shell-model potential using the force-matching method and a dataset of ab initio calculated interatomic forces. Our extensive MD simulations predict structure and properties for pure salts and binary/ternary salt mixtures in the MgCl-NaCl-KCl-LiCl system in overall good agreement with available experimental and theoretical data, which corroborates the accuracy and reliability of our developed potential.

中文翻译：

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用壳模型势预测 MgCl2-NaCl-KCl-LiCl 体系中熔盐的热物理性质


由 MgCl、NaCl 和 KCl 组成的三元共晶盐（称为 MNK 盐）最近成为高温传热流体和热能存储介质的有希望的候选者。在这项研究中，我们进行了经典分子动力学 (MD) 模拟，以预测 MNK 盐在较宽温度范围内的密度、比热容、粘度和离子自扩散率。还研究了氯化锂添加剂对其热物理性质的影响。为了捕获邻近阳离子对 Cl 阴离子的电子极化，我们使用力匹配方法和从头计算的原子间力数据集开发了一种新颖的壳模型势。我们广泛的 MD 模拟预测了 MgCl-NaCl-KCl-LiCl 系统中纯盐和二元/三元盐混合物的结构和性质，与现有的实验和理论数据总体吻合良好，这证实了我们开发潜力的准确性和可靠性。