화학공학소재연구정보센터
Electrochimica Acta, Vol.293, 466-475, 2019
First principles calculation of redox potential for tetravalent actinides in molten LiCl-KCl eutectic based on vertical substitution and relaxation
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. (C) 2018 Elsevier Ltd. All rights reserved.