About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Structural Evolution and Acidity Dependence on Salt Chemistry in Molten MgCl2-NaCl: Insights From Ab Initio Molecular Dynamics Simulations |
| Author(s) |
Henry Sochima Ezeaku, Ximeng Wang, Yongfeng Zhang |
| On-Site Speaker (Planned) |
Henry Sochima Ezeaku |
| Abstract Scope |
Molten MgCl2-NaCl salt is a promising candidate for secondary coolants in molten salt reactors. However, its hygroscopic nature facilitates the corrosion of structural alloys. Using ab initio molecular dynamics simulations, we studied the atomic structure and acidity dependence of salt chemistry, represented by the MgCl2:NaCl ratio. The analysis of the pair distribution function, coordination number, potential mean forces, and bond lifetime showed a weakening interaction of Na+ and Mg2+ with Cl- in the first coordination shell and increasing chloro-acidity with increasing MgCl2 fraction. Reciprocal space structure analysis revealed that the addition of Mg2+ promotes intermediate-range ordering. This study reveals that both the structure and acidity of molten MgCl2-NaCl salts change with salt chemistry, which will likely affect the solvation structure and diffusion kinetics of moisture and corrosion products. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Modeling and Simulation |