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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; Long, DW; Zhang, LJ; Wang, JQ
2019
Source PublicationJOURNAL OF SYNCHROTRON RADIATION
ISSN0909-0495
Volume26Pages:1733-1741
Subtype期刊论文
AbstractThe 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.
KeywordFLUORIDE COMPLEX-IONS RAMAN-SPECTRA TRANSPORT-PROPERTIES EXAFS MEASUREMENTS SALT REACTOR LANTHANIDE THORIUM SYSTEMS LEAD NMR
DOI10.1107/S1600577519009718
Indexed BySCI
Language英语
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/32107
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China;
2.Shanghai Normal Univ, Dept Chem & Chem Engn, Educ Minist Key Lab Resource Chem, Shanghai 200234, Peoples R China;
3.Shanghai Normal Univ, Dept Chem & Chem Engn, Shanghai Key Lab Rare Earth Funct Mat, Shanghai 200234, Peoples R China;
4.Shanghai Synchrotron Radiat Facil, Shanghai 201204, Peoples R China
Recommended Citation
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.
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