Molecular dynamics studies of the structure of pure molten ThF4 and ThF4-LiF-BeF2 melts
文献类型：期刊论文
| 作者 | Dai, JX; Long, DW; Huai, P; Li, QNA |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2015 |
| 卷号 | 211页码:747—753 |
| 关键词 | FLUORIDE COMPLEX-IONS RAMAN-SPECTRA 1ST-PRINCIPLES DESCRIPTION SALT REACTOR LIQUID BEF2 MIXTURES LIF SIMULATION CHLORIDES LIF-BEF2 |
| ISSN号 | 0167-7322 |
| 通讯作者 | Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000365052400091 |
| 公开日期 | 2016-03-08 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/24995]  |
| 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 |
| 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.(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. |
入库方式： OAI收割
来源：上海应用物理研究所
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