About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Benchmarking Simulations of UCl3 With Neutron PDF Measurements |
| Author(s) |
Sven C. Vogel, Marisa Monreal, Joerg Neuefeind, A.D. Andersson |
| On-Site Speaker (Planned) |
Sven C. Vogel |
| Abstract Scope |
The structure, thermodynamic behavior, and thermophysical properties of uranium trichloride mixtures, such as UCl3-NaCl and UCl3-MgCl2 are of fundamental interest for applications ranging from molten salt reactors to actinide processing, including spent fuel reprocessing. For the latter, pyroprocessing is under development to close the proposed fast reactor fuel cycle. To predict thermophysical properties and their changes, it is necessary to conduct molecular dynamics computer simulations. The best way of validating such simulations is by microscopic structural characterizations using neutron scattering, specifically by measuring pair distribution function (PDF). PDFs can be also calculated by molecular dynamic simulations and directly compared with measurements. Such comparisons validate the simulations, especially ab-initio interaction potentials or novel neural-network potentials. Here, we present a comparison of results from instruments on the NOMAD instrument at SNS with such predictions. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Characterization, |