| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Uncertainty Quantification and Sensitivity Analysis of Advanced Models for Thermodynamic Modeling of Molten Salt Systems |
| Author(s) |
Rushi Gong, Shun-Li Shang, Vitaliy G Goncharov, Bryn Merrill, Xiaofeng Guo, Zi-Kui Liu |
| On-Site Speaker (Planned) |
Rushi Gong |
| Abstract Scope |
Successful understanding and predictive modeling of critical molten salt properties rely on advanced thermodynamic models and accurate input data. Currently, the CALPHAD-based thermodynamic description of liquid is mainly based on the associate model, the two-sublattice ionic liquid, and the modified quasichemical model (MQM). PyCalphad and ESPEI, the open-source software tools, offer opportunities for the CALPHAD community to explore thermodynamic modeling with uncertainty quantification (UQ) and sensitivity analysis (SA) in complex liquids. In the present work, a comprehensive modeling of the KCl-LiCl-LaCl3 system has been completed with different models; showing that lower uncertainties of model parameters are for the MQM than those of the associate and ionic models. It indicates that the asymmetrical model in MQM improves extrapolation from binary systems to predict salt properties in ternary KCl-LiCl-LaCl3 liquid. The results of UQ and SA for models provide valuable insights into CALPHAD modeling of complex liquids in multicomponent systems. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Modeling and Simulation |