2 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…
physics.chem-ph2024
Thermodynamics and transport in molten chloride salts and their mixtures
Cillian Cockrell, Margaret-Ann Withington, Harvey L. Devereux +7
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures.…