Molten alkali carbonates has been researched as one of the most promising thermal energy storage (TES) materials in Concentrating Solar Power (CSP) and received extensive attentions. Some attractive properties must be determined accurately, such as thermal conductivity, and viscosity. over a wide temperature range. However, these significant thermal and transport properties are difficult to be obtained for experiments on account of high-temperature extreme conditions. Molecular dynamics (MD) is an alternative way to predict these properties for molten salts. Systematic results including density, thermal conductivity and shear viscosity as a function of temperature from molecular dynamics simulations of molten alkali carbonates are presented in detail in this paper. Both reverse nonequilibrium molecular dynamics (RNEMD) and nonequilibrium molecular dynamics (NEMD) methods are tried for thermal conductivity and viscosity, and then the results are compared to experimental values. The temperature dependence are investigated and analyzed by correlating transport properties with local structures. The results show that the Tosi-Fumi potential predicts negative temperature dependences for both viscosity and thermal conductivity of the alkali carbonates. The simulation results are in good agreement with the experimental data available in the literature.

熔融碱金属碳酸盐已被研究为聚光太阳能（CSP）中最有前途的热能存储（TES）材料之一，并受到了广泛关注。必须准确确定一些吸引人的特性，例如热导率和粘度。在很宽的温度范围内。但是，由于高温的极端条件，很难在实验中获得这些显着的热和传输性能。分子动力学（MD）是预测熔融盐这些性质的另一种方法。本文详细介绍了由熔融碱金属碳酸盐的分子动力学模拟得出的包括密度，导热系数和剪切粘度随温度变化的系统结果。尝试了反向非平衡分子动力学（RNEMD）和非平衡分子动力学（NEMD）方法的导热系数和粘度，然后将结果与实验值进行了比较。通过将运输特性与局部结构相关联来研究和分析温度依赖性。结果表明，Tosi-Fumi电位预测了碱式碳酸盐的粘度和热导率均具有负温度依赖性。仿真结果与文献中的实验数据非常吻合。结果表明，Tosi-Fumi电位预测了碱式碳酸盐的粘度和热导率均具有负温度依赖性。仿真结果与文献中的实验数据非常吻合。结果表明，Tosi-Fumi电位预测了碱式碳酸盐的粘度和热导率均具有负温度依赖性。仿真结果与文献中的实验数据非常吻合。