77 citations · 215 across the 15 of their papers we have counts for
15 papers
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…
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.…
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…
Configurational and Vibrational Entropy in Hydrogen-bonded Fluids
Cillian Cockrell, Aleksandra Dragović
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…
Fast dynamics and high effective dimensionality of liquid fluidity
Cillian Cockrell, Oliver Dicks, Ilian T. Todorov +2
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…
Double universality of the transition in the supercritical state
Cillian Cockrell, Kostya Trachenko
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…
Stochastic Thermodynamics in a Non-Markovian Dynamical System
Cillian Cockrell, Ian J Ford
The developing field of stochastic thermodynamics extends concepts of macroscopic thermodynamics such as entropy production and work to the microscopic level of individual trajecto…
Transition in the supercritical state of matter: experimental evidence
Cillian Cockrell, Vadim V. Brazhkin, Kostya Trachenko
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 disc…
Universal interrelation between dynamics and thermodynamics of fluids: dynamically-driven "c"-transition
Cillian Cockrell, Vadim V. Brazhkin, Kostya Trachenko
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 transi…
Crossover of dynamical instability and chaos in the supercritical state
C. Cockrell
We calculate the maximal Lyapunov exponent for a bulk system of 256 Lennard-Jones particles in constant energy molecular dynamics simulations deep into the supercritical state. We…
Collective modes and gapped momentum states in liquid Ga: experiment, theory and simulation
Ramil M. Khusnutdinoff, Cillian Cockrell, Oliver A. Dicks +7
Collective excitations in liquids are important for understanding liquid dynamical and thermodynamic properties. Gapped momentum states (GMS) are a notable feature of liquid dynami…
Experimental and modelling evidence for structural crossover in supercritical CO
Cillian J. Cockrell, Oliver Dicks, Ling Wang +4
Physics of supercritical state is understood to a much lesser degree compared to subcritical liquids. Carbon dioxide in particular has been intensely studied, yet little is known a…
Pronounced structural crossover in supercritical water
Cillian Cockrell, Oliver Dicks, Vadim Brazhkin +1
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…