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.
Jian SunXiaojing GuoJing ZhouJianxing DaiSanzhao SongHongliang BaoJian LinHaisheng YuShangming HeFeng JiangDewu LongLinjuan ZhangJian Qiang WangPublished in: Journal of synchrotron radiation (2019)
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-F2nd 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.
Keyphrases
- molecular dynamics
- high resolution
- high temperature
- density functional theory
- molecular dynamics simulations
- quantum dots
- ionic liquid
- healthcare
- magnetic resonance imaging
- molecular docking
- air pollution
- gene expression
- single cell
- computed tomography
- dna methylation
- single molecule
- water soluble
- data analysis
- electron microscopy