Cillian Cockrell
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 theory) with molecular dynamics (MD) simulations. This approach…
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, which enables transport macroscopic flow. This issue is…
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. This is despite their candidacy for deployment in solar…
Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to predict their critical characteristics and optimize the…
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-Mayer potentials. We find that the MACE-MP-0,…
The thermodynamics of liquids and supercritical fluids is notorious for eluding a general theory, as can be done for crystalline solids on the basis of phonons and crystal symmetry. The extension of solid state notions such as…
Fluidity, the ability of liquids to flow, is the key property distinguishing liquids from solids. This fluidity is set by the mobile transit atoms moving from one quasi-equilibrium point to the next. The nature of this transit motion is…
Universality aids consistent understanding of physical properties. This includes understanding the states of matter where a theory predicts how a property of a phase (solid, liquid, gas) changes with temperature or pressure. Here, we show…
The developing field of stochastic thermodynamics extends concepts of macroscopic thermodynamics such as entropy production and work to the microscopic level of individual trajectories taken by a system through phase space. The scheme…
A large and mostly unexplored part of the phase diagram lies above the critical point. The supercritical matter was traditionally believed to be physically homogeneous with no discernible differences between liquidlike and gaslike states.…
Our first very wide survey of the supercritical phase diagram and its key properties reveals a universal interrelation between dynamics and thermodynamics and an unambiguous transition between liquidlike and gaslike states. This is seen in…
Collective excitations in liquids are important for understanding liquid dynamical and thermodynamic properties. Gapped momentum states (GMS) are a notable feature of liquid dynamics predicted to operate in the transverse sector of…
There have been ample studies of the many phases of H2O in both its solid and low pressure liquid states, and the transitions between them. Using molecular dynamics simulations we address the hitherto unexplored deeply supercritical…