3 papers
cond-mat.soft2025
Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds
C. Cockrell, M. Withington, H. L. Devereux +7
We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total t…
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.…
cond-mat.mtrl-sci2024
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-…