In this paper, the thermodynamic properties and local structure of Na₂CO₃-K₂CO₃ eutectic salt were simulated by using Born Mayer potential function. The phase transition temperature, solid specific heat capacity (C_p), liquid C_p and density of Na₂CO₃-K₂CO₃ eutectic salt were obtained by molecular dynamics calculation. Compared with the experimental results, the error of phase transition temperature, solid C_p(550K-650 K) were 6.32% and 1.61% respectively, which verified the accuracy and reliability of MD simulation method. Moreover, the local microstructure of Na₂CO₃-K₂CO₃ eutectic salt was characterized by radial distribution functions (RDF) and angular distribution functions (ADF), combined with the simulated results of the thermodynamic properties, revealed the variation of C_p, density, coefficient of thermal expansion and viscosity with the increasing temperature. Furthermore, the change of ions during the solid-liquid phase transition of Na₂CO₃-K₂CO₃ eutectic salt was analyzed from the microscopic point of view, and the microstructure of Na₂CO₃-K₂CO₃ eutectic salt in the solid-liquid phase was obtained.

本文利用Born Mayer势函数模拟了Na ₂ CO ₃ -K ₂ CO ₃共晶盐的热力学性质和局部结构。通过分子动力学计算得到Na ₂ CO ₃ -K ₂ CO ₃共晶盐的相变温度、固体比热容(C _p )、液体C _p和密度。与实验结果相比，相变温度、固体C _p的误差(550K-650 K)分别为6.32%和1.61%，验证了MD模拟方法的准确性和可靠性。此外，Na ₂ CO ₃ -K ₂ CO ₃共晶盐的局部微观结构用径向分布函数（RDF）和角分布函数（ADF）表征，结合热力学性质的模拟结果，揭示了C _p的变化、密度、热膨胀系数和粘度随温度升高。此外，Na ₂ CO ₃ -K ₂ CO ₃固-液相转变过程中离子的变化从微观角度分析共晶盐，得到Na ₂ CO ₃ -K ₂ CO ₃共晶盐在固液相中的微观结构。