The pyroprocessing technology of spent fuel is promise because of its advantages compared with the wet-processing technology; however, the development of pyroprocessing technology depends on the availability of basic physical chemistry properties for the relevant molten salt mixtures. In this work, the first principles molecular dynamics (FPMD) simulation is applied to the evaluation of redox potential of tetravalent actinides (Pa⁴⁺, U⁴⁺, and Np⁴⁺) in molten LiCl–KCl (ClLiK) eutectic. The reduction energetics, referenced to Th⁴⁺, is analyzed in terms of vertical substitution and relaxation, and satisfactory agreement is reached between our FPMD evaluations and experimental results reported in literatures.

与湿法处理技术相比，乏燃料的热法处理技术具有优势，因此有望实现。但是，高温处理技术的发展取决于相关熔盐混合物的基本物理化学性质的可用性。在这项工作中，分子动力学（FPMD）模拟的第一原理应用于熔融LiCl-KCl（ClLiK）共晶中四价act系元素（Pa ⁴⁺，U ⁴⁺和Np ⁴⁺）的氧化还原电势的评估。以垂直取代和弛豫的角度分析了以Th ⁴⁺为基准的还原能，并在我们的FPMD评估与文献报道的实验结果之间达成了令人满意的协议。