From atoms to colloids : does the Frenkel line exist in discontinuous potentials?

Pruteanu, Ciprian G. and Bannerman, Marcus N. and Kirsz, Marcin and Lue, Leo, Graeme J. Ackland (2023) From atoms to colloids : does the Frenkel line exist in discontinuous potentials? ACS Omega, 8 (13). 12144–12153. ISSN 2470-1343 (https://doi.org/10.1021/acsomega.2c08056)

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Abstract

The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams between a "non-rigid" 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 analysed 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 in discontinuous potentials.

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