Molecular dynamics studies of the structure of pure molten ThF4 and ThF4-LiF-BeF2 melts
Dai, JX; Long, DW; Huai, P; Li, QNA; Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
2015
发表期刊JOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
卷号211页码:747—753
文章类型期刊文献
摘要The local structure around Th4+ ions in molten ThF4, and its mixtures with alkali and alkaline earth fluorides (LiF and LiF-BeF2) was investigated by molecular dynamics (MD) simulations with a polarizable force field. We found that the network formed determined to be almost exclusively composed of corner-sharing, F- linked [ThF8] in pure ThF4. The network became sparser when LiF was added to ThF4. In the ThF4-LiF-BeF2 system, both Be2+ and Th4+ ions formed a discrete coordination complex. The Be2+ ion is surrounded by four equidistant F anions and there are approximately 8 fluoride anions around Th4+. The Be-F coordination complex was more stable than that of Th-F. By adding Be2+ into the ThF4-LiF mixture, the thorium compound network can be made more compact. We also observed a higher coordination number and a smaller barrier in the ThF4-LiF-BeF2 melt. In addition, we calculated a smaller characteristic time from the cage-out correlation function than that calculated for the ZrF4-LiF-BeF2 system. We show that, in comparison with the ZrF4-LiF-BeF2 melt, the molten salt of ThF4-LiF-BeF2 has a loosely bound shell coordination structure. (C) 2015 Elsevier B.V. All rights reserved.
关键词Fluoride Complex-ions Raman-spectra 1st-principles Description Salt Reactor Liquid Bef2 Mixtures Lif Simulation Chlorides Lif-bef2
语种英语
WOS记录号WOS:000365052400091
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/24995
专题中科院上海应用物理研究所2011-2018年
通讯作者Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
推荐引用方式
GB/T 7714
Dai, JX,Long, DW,Huai, P,et al. Molecular dynamics studies of the structure of pure molten ThF4 and ThF4-LiF-BeF2 melts[J]. JOURNAL OF MOLECULAR LIQUIDS,2015,211:747—753.
APA Dai, JX,Long, DW,Huai, P,Li, QNA,&Huai, P .(2015).Molecular dynamics studies of the structure of pure molten ThF4 and ThF4-LiF-BeF2 melts.JOURNAL OF MOLECULAR LIQUIDS,211,747—753.
MLA Dai, JX,et al."Molecular dynamics studies of the structure of pure molten ThF4 and ThF4-LiF-BeF2 melts".JOURNAL OF MOLECULAR LIQUIDS 211(2015):747—753.
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