From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials?

Ciprian G. Pruteanu*, Marcus N. Bannerman*, Marcin Kirsz, Leo Lue*, Graeme J. Ackland*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams between a “nonrigid” and a “rigid” fluid. It is generally described as a crossover in the dynamical properties of a material and as such has been described theoretically using a very different set of markers from those with which is it investigated experimentally. In this study, we have performed extensive calculations using two simple yet fundamentally different model systems: hard spheres and square-well potentials. The former has only hardcore repulsion, while the latter also includes a simple model of attraction. We computed and analyzed a series of physical properties used previously in simulations and experimental measurements and discuss critically their correlations and validity as to being able to uniquely and coherently locate the Frenkel line in discontinuous potentials.
Original languageEnglish
Pages (from-to)12144-12153
Number of pages10
JournalACS Omega
Volume8
Issue number13
Early online date23 Mar 2023
DOIs
Publication statusPublished - 4 Apr 2023

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