| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Seaborg Institutes: Emerging Topics in Actinide Materials and Science
|
| Presentation Title |
Mixing Enthalpy of Molten Salt
Studied by Molecular Model and Calorimetry |
| Author(s) |
Xiaofeng Guo, Vitaliy Goncharov, William Smith, Bryn Merrill, Kenita Dahal, Jeffrey Eakin, Luke Gibson, Hongwu Xu, Jason Lonergan, Wei Xiong, Zi-kui Liu, Vyacheslav Bryantsev, Aurora Clark |
| On-Site Speaker (Planned) |
Xiaofeng Guo |
| Abstract Scope |
The enthalpies of mixing (ΔHmix) of LaCl3 or UCl4 in 58mol% LiCl – 42mol% KCl molten salt eutectic or NaCl at high temperatures was experimentally determined by high temperature melt drop calorimetry at Washington State University. The solvation structure, including the coordination number and pair potentials, were modeled by ab-initio molecular dynamics (AIMD). The integration of the above experiments and computations generates parameters to be used in molecular interaction volume model (MIVM) for describing thermodynamic properties of such pseudo binary salt system. MIVM fit of calorimetric data was then used to extrapolate excess molar Gibbs free energy, and compositional dependence of mixed components’ activities, which are in good agreement with previously published data. In an ongoing effort, we will seek to optimize a phase diagram for the mixed f-block chloride pseudo binary system via the CALPHAD method with the calorimetric and MIVM obtained values as inputs. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, High-Temperature Materials, Characterization |