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arXiv · 1807.02761

Topological Characterization of Rigid-Nonrigid Transition across the Frenkel Line

Tae Jun Yoon·Min Young Ha·Emanuel A. Lazar·Won Bo Lee·Youn-Woo Lee
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Abstract

The dynamics of supercritical fluids, a state of matter beyond the gas-liquid critical point, changes from diffusive to oscillatory motions at high pressure. This transition is believed to occur across a locus of thermodynamic states called the Frenkel line. The Frenkel line has been extensively investigated from the viewpoint of the dynamics, but its structural meaning is not still well understood. This letter interprets the mesoscopic picture of the Frenkel line entirely based on a topological and geometrical framework. This discovery makes it possible to understand the mechanism of rigid/non-rigid transition based not on the dynamics of individual atoms, but on their instantaneous configurations. The topological classification method reveals that the percolation of solid-like structures occurs above the rigid-nonrigid crossover densities.

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Tae Jun Yoon, Min Young Ha, Emanuel A. Lazar, Won Bo Lee, Youn-Woo Lee. 2018-07-08. Topological Characterization of Rigid-Nonrigid Transition across the Frenkel Line. https://doi.org/10.1021/acs.jpclett.8b02715

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