The selection of a salt species for use in a molten salt reactor MSR is a key part of any MSR design. However, many salts have sparse or no thermophysical property data sets, especially those with higher melting points. One such salt is the eutectic mixture of (NaF)0.345(KF)0.59(MgF₂)0.065, or FMgNaK, and is explored here through ab initio molecular dynamics (AIMD) simulation (1023-1273K) as well as experimental measurement of the liquid density using the Archimedean method (973-1223K). Predicted densities from AIMD are similar to experimentally-measured densities, though with more noise, suggesting that the small scale necessitated by AIMD simulations may be problematic for simulating FMgNaK in particular. The coefficient of thermal expansion is predicted from simulation, and salt structure is characterized. Mg-F-Mg chaining is observed in the salt network, though the low concentration of Mg inhibits chaining on the scale that is observed in (LiF)_0.67(BeF₂)_0.33, or FLiBe.

选择用于熔盐反应堆 MSR 的盐类是任何 MSR 设计的关键部分。然而，许多盐的热物理性质数据集很少或没有，尤其是那些具有较高熔点的盐。一种这样的盐是 (NaF)0.345(KF)0.59(MgF ₂)0.065 或 FMgNaK，在这里通过从头分子动力学 (AIMD) 模拟 (1023-1273K) 以及使用阿基米德方法 (973-1223K) 对液体密度的实验测量进行探索。AIMD 的预测密度与实验测量的密度相似，但噪声更大，这表明 AIMD 模拟所需的小规模可能尤其对模拟 FMgNaK 存在问题。通过模拟预测热膨胀系数，并表征盐结构。在盐网络中观察到 Mg-F-Mg 链，尽管低浓度的 Mg 抑制了在 (LiF) _0.67 (BeF ₂ ) _0.33或 FLiBe 中观察到的链。