77 citations · 215 across the 15 of their papers we have counts for
4 papers · 1 filter
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…
Heat Transport in Ionic Liquids
Cillian Cockrell, Aleksandra Dragović
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion…
Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt
Harvey L. Devereux, Margaret-Ann Withington, Cillian Cockrell +2
We perform molecular dynamics simulations of molten Lithium Fluoride using the MACE-MP-0 (small) machine learnt interatomic potential and the classical Buckingham and Born-Huggins-…
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…