Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 121, Issue 3, Pages 571-578Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b10193
Keywords
-
Funding
- National Natural Science Foundation of China [21573143]
- NSAF [U1630102]
Ask authors/readers for more resources
The dynamic fluctuation of the U3+ coordination structure in a molten LiCl-KCl mixture was studied using first principles molecular dynamics (FPMD) simulations. The radial distribution function, probability distribution of coordination numbers, fluctuation of coordination number and cage volume, self-diffusion coefficient and solvodynamic mean radius of U3+, dynamies of the nearest U-Cl distances, and van Hove function were evaluated. It was revealed that fast exchange of CI- occurred between the first and second coordination shells of U3+ accompanied with fast fluctuation of coordination number and rearrangement of coordination structure. It was concluded that 6-fold coordination structure dominated the coordination structure of U3+ in the molten LiCl-KCl UCl3 mixture and a high temperature was conducive to the formation of low coordinated structure.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available