About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
Thermodynamics of Materials in Extreme Environments
|
| Presentation Title |
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride salts |
| Author(s) |
Shun-Li Shang, Xiaofeng Guo, Qijun Hong, Zi-Kui Liu |
| On-Site Speaker (Planned) |
Shun-Li Shang |
| Abstract Scope |
We have recently developed a comprehensive methodology for the rapid computation of entropy in both solids and liquids, utilizing a multiscale entropy approach known as zentropy theory, combined with molecular dynamics (MD) simulations. This method leverages a single MD trajectory to facilitate entropy calculations, addressing the previously missing part of configurational entropy in the literature through analyzing the probability of local structural arrangements and atomic distributions. In the present work, we demonstrate the capability of this methodology to predict entropy, enthalpy, Gibbs energy, and melting points for 25 chlorite and fluoride-based binary and ternary molten salts using ab initio MD (AIMD) simulations. The success of our predictions in comparison with experimental data indicates that this methodology has the potential to revolutionize computational thermodynamics by accurate prediction of entropy and other thermodynamic properties for both solids and liquids. |