Molecular dynamics investigation on the local structures and transport properties of uranium ion in LiCl-KCl molten salt

doi:10.1016/j.jnucmat.2018.08.052

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Molecular dynamics investigation on the local structures and transport properties of uranium ion in LiCl-KCl molten salt
	Dai, JX ; Zhang, W ; Ren, CL ; Han, H ; Guo, XJ ; Li, QN
刊名	JOURNAL OF NUCLEAR MATERIALS
	2018
卷号	511 期号:-页码:75-82
关键词	LIQUID CADMIUM CATHODE ELECTROCHEMICAL-BEHAVIOR ALKALI CHLORIDES EUTECTIC MELTS NUCLEAR-FUEL SIMULATION COEFFICIENTS AMERICIUM PLUTONIUM ACTINIDES
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2018.08.052
文献子类	期刊论文
英文摘要	The effects of temperature and composition on the structures and transport properties of UCl3-LiCl-KCl salts were systematically investigated by using molecular dynamics simulation with a polarizable force field. In the molten salt of pure UCl3 , there exist networks of [UCln] (n = 6, 7, 8, ...) clusters, dominated by corner-sharing, Cl-linked [UCl8](5-). The networks became sparser with the UCl3 concentration decreasing. The local structures of U3+ complexes in LiCl-KCl salts were also compared with that of typical fission products such as Sc3+, Y3+, La3+ and Tb3+. It is found that the local structures of the U3+ complexes in LiCl-KCl were very similar to that of La3+, while the U-Cl coordination bonds were less stable than that of Y-Cl, Sc-Cl, and Tb-Cl complexes. Finally, two basic transport properties, diffusion coefficient and viscosity of UCl3-LiCl-KCl were predicted to a broader range than the previous reported data. These results help to understand the underlying mechanisms related to the pyrochemical processing for separation of trivalent uranium ions from other fission product ions in LiCl-KCl salts. (C) 2018 Elsevier B.V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/31034]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
推荐引用方式 GB/T 7714	Dai, JX,Zhang, W,Ren, CL,et al. Molecular dynamics investigation on the local structures and transport properties of uranium ion in LiCl-KCl molten salt[J]. JOURNAL OF NUCLEAR MATERIALS,2018,511(-):75-82.
APA	Dai, JX,Zhang, W,Ren, CL,Han, H,Guo, XJ,&Li, QN.(2018).Molecular dynamics investigation on the local structures and transport properties of uranium ion in LiCl-KCl molten salt.JOURNAL OF NUCLEAR MATERIALS,511(-),75-82.
MLA	Dai, JX,et al."Molecular dynamics investigation on the local structures and transport properties of uranium ion in LiCl-KCl molten salt".JOURNAL OF NUCLEAR MATERIALS 511.-(2018):75-82.