碱金属氯化物二元熔盐密度的分子动力学模拟研究

Molecular Dynamics Simulation for the Densities of Molten Binary Alkali Metal Chlorides

摘要: 采用分子动力学模拟方法，计算了LiCl-NaCl、LiCl-KCl、LiCl-RbCl、LiCl-CsCl、NaCl-KCl、NaCl-RbCl以及NaCl-CsCl等碱金属氯化物二元混合熔盐在不同温度和不同组分下的密度，证实了添加LiCl能够降低NaCl、KCl、RbCl以及CsCl熔盐的密度，添加NaCl则仅能够降低RbCl和CsCl熔盐的密度，而增大KCl熔盐的密度。随着温度的逐渐升高，各混合熔盐的密度逐渐减小。根据不同温度、不同组分下的密度数据，拟合得出了各混合熔盐的密度关于温度和组分含量的表达式。

Abstract: The densities of molten LiCl-NaCl,LiCl-KCl,LiCl-RbCl,LiCl-CsCl,NaCl-KCl,NaCl-RbCl and NaCl-CsCl at different temperatures were calculated by molecular dynamics simulation within the full composition range.The addition of LiCl could reduce the densities of molten NaCl,KCl,RbCl and CsCl.NaCl could also reduce the densities of molten RbCl and CsCl,but increase the density of molten KCl.The densities of these mixtures all reduced with the increasing of temperature.In addition,the expression of density on temperatune and composition for these melts were fitted according to the calculated results.