3 papers
cond-mat.mtrl-sci2025
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shun-Li Shang, Nigel L. E. Hew, Rushi Gong +6
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theor…
cond-mat.mtrl-sci2024
Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl-(LiCl-KCl)
Vitaliy G. Goncharov, William Smith, Jiahong Li +11
Calorimetric determination of enthalpies of mixing (H) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpr…
cond-mat.mtrl-sci2024
Thermodynamic modeling of the LiCl-KCl-LaCl system with Bayesian model selection and uncertainty quantification
Rushi Gong, Shun-Li Shang, Vitaliy G. Goncharov +5
Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to pr…