13 citations · 20 across the 5 of their papers we have counts for
5 papers
DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism
H. L. Devereux, C. Cockrell, A. M. Elena +8
Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experi…
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.…
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-…
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…
Viscosity bounds in liquids with different structure and bonding types
M. Withington, H. L. Devereux, C. Cockrell +7
Recently, it was realised that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by…