Investigation of the local structure of molten ThF4-LiF and ThF4-LiF-BeF2 mixtures by high-temperature X-ray absorption spectroscopy and molecular-dynamics simulation

doi:10.1107/S1600577519009718

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

	Investigation of the local structure of molten ThF4-LiF and ThF4-LiF-BeF2 mixtures by high-temperature X-ray absorption spectroscopy and molecular-dynamics simulation
	Sun, J ; Guo, XJ ; Zhou, J ; Dai, JX ; Song, SZ ; Bao, HL ; Lin, J ; Yu, HS ; He, SM ; Jiang, F
刊名	JOURNAL OF SYNCHROTRON RADIATION
	2019
卷号	26 页码:1733-1741
关键词	FLUORIDE COMPLEX-IONS RAMAN-SPECTRA TRANSPORT-PROPERTIES EXAFS MEASUREMENTS SALT REACTOR LANTHANIDE THORIUM SYSTEMS LEAD NMR
ISSN号	0909-0495
DOI	10.1107/S1600577519009718
文献子类	期刊论文
英文摘要	The microscopic structures of ThF4-LiF and ThF4-LiF-BeF2 molten salts have been systematically investigated by in situ high-temperature X-ray absorption fine-structure (XAFS) spectroscopy combined with molecular-dynamics (MD) simulations. The results reveal that the local structure of thorium ions was much more disordered in the molten state of the ThF4-LiF-BeF2 salt than that in ThF4-LiF, implying that the Th and F ions were exchanged more frequently in the presence of Be ions. The structures of medium-range-ordered coordination shells (such as Th-F-2nd and Th-Th) have been emphasized by experimental and theoretical XAFS analysis, and they play a significant role in transport properties. Using MD simulations, the bonding properties in the molten ThF4-LiF and ThF4-LiF-BeF2 mixtures were evaluated, confirming the above conclusion. This research is, to the best of our knowledge, the first systematic study on the ThF4-LiF-BeF2 molten salt via quantitative in situ XAFS analysis and MD simulations.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/32107]
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.Shanghai Normal Univ, Dept Chem & Chem Engn, Educ Minist Key Lab Resource Chem, Shanghai 200234, Peoples R China; 2.Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China; 4.Shanghai Normal Univ, Dept Chem & Chem Engn, Shanghai Key Lab Rare Earth Funct Mat, Shanghai 200234, Peoples R China;
推荐引用方式 GB/T 7714	Sun, J,Guo, XJ,Zhou, J,et al. Investigation of the local structure of molten ThF4-LiF and ThF4-LiF-BeF2 mixtures by high-temperature X-ray absorption spectroscopy and molecular-dynamics simulation[J]. JOURNAL OF SYNCHROTRON RADIATION,2019,26:1733-1741.
APA	Sun, J.,Guo, XJ.,Zhou, J.,Dai, JX.,Song, SZ.,...&Wang, JQ.(2019).Investigation of the local structure of molten ThF4-LiF and ThF4-LiF-BeF2 mixtures by high-temperature X-ray absorption spectroscopy and molecular-dynamics simulation.JOURNAL OF SYNCHROTRON RADIATION,26,1733-1741.
MLA	Sun, J,et al."Investigation of the local structure of molten ThF4-LiF and ThF4-LiF-BeF2 mixtures by high-temperature X-ray absorption spectroscopy and molecular-dynamics simulation".JOURNAL OF SYNCHROTRON RADIATION 26(2019):1733-1741.