About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
First-Principles Modeling of Uranium Chloride Melts |
| Author(s) |
Vyacheslav Bryantsev, Shubhojit Banerjee |
| On-Site Speaker (Planned) |
Vyacheslav Bryantsev |
| Abstract Scope |
Understanding the structure of molten actinide chlorides is essential for predicting the behavior of fuel salts in molten chloride salt reactors, yet experimental structural information remains limited and computational predictions are strongly method dependent. Here, extending our recent work on molten ThCl4, we combine first-principles molecular dynamics with machine-learning interatomic potentials to investigate molten UCl3, UCl4, and their mixtures with NaCl. Analysis of radial distribution functions, coordination environments, structure factors, and projected vibrational densities of states reveals pronounced differences in the local and intermediate-range ordering and vibrational signatures of UCl3 and UCl4. These structural differences provide a molecular-level basis for understanding the distinct thermophysical behavior of UCl3- and UCl4-containing melts. This work establishes a broadly applicable computational framework for actinide chloride melts, enabling more reliable predictions of their structure, spectroscopy, and thermophysical properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Nuclear Materials |