About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Understanding Coordination of f-Elements in Molten Salts |
| Author(s) |
Ping Yang, David Andersson, Enrique Batista, Gaoxue Wang |
| On-Site Speaker (Planned) |
Ping Yang |
| Abstract Scope |
Advancing the deployment of molten salt reactors (MSRs) and pyroprocessing technologies requires a robust understanding of actinide and lanthanide behavior in chloride-based molten salts. The coordination chemistry and dynamics of multivalent ions in these systems are fundamentally linked to their thermophysical properties and mixing behavior. Using ab initio molecular dynamics (AIMD) simulations, we conducted comparative studies examining the effects of metal oxidation states (Eu˛⁺/Euł⁺, Uł⁺, Th⁴⁺) and the identities of solvent salts (CaCl₂, NaCl, KCl). Our results show that the polarizing power of outer-sphere cations strongly influences chloride coordination numbers, the rigidity of the solvation shell, and ion diffusivity. Minimum mixing energies correspond to compositions that support stable network structures, which are likewise governed by the preferred coordination environments of Th and U ions. Together, these findings highlight coordination chemistry as a central descriptor for predicting thermodynamic stability and solubility in molten salts. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Nuclear Materials, |