Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations

The European Physical Journal. E, Soft Matter
Daniele CoslovichWalter Kob

Abstract

The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin and degree of universality is difficult to assess. Moreover, conventional simulations are barely able to cover the range of temperatures at which these crossovers usually occur. To address these issues, we simulate the Kob-Andersen Lennard-Jones mixture using efficient protocols based on multi-CPU and multi-GPU parallel tempering. Our setup enables us to probe the thermodynamics and dynamics of the liquid at equilibrium well below the critical temperature of the mode-coupling theory, [Formula: see text]. We find that below [Formula: see text] the analysis is hampered by partial crystallization of the metastable liquid, which nucleates extended regions populated by large particles arranged in an fcc structure. By filtering out crystalline samples, we reveal that the specific heat grows in a regular manner down to [Formula: see text] . Possible thermodynamic anomalies suggested by previous studies can thus occur only in a region of the phase diagram where the system is highly metastable. Using t...Continue Reading

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Citations

Aug 26, 2018·The European Physical Journal. E, Soft Matter·Lorenzo RovigattiJohn Russo
Sep 11, 2020·Physical Review Letters·Anshul D S ParmarLudovic Berthier
May 3, 2019·The Journal of Chemical Physics·Ludovic BerthierCamille Scalliet
Jan 25, 2020·The European Physical Journal. E, Soft Matter·Simone Napolitano
Apr 17, 2020·The Journal of Chemical Physics·Thomas B Schrøder, Jeppe C Dyre
Oct 22, 2018·The Journal of Chemical Physics·Misaki OzawaLudovic Berthier
Sep 1, 2019·The Journal of Chemical Physics·Misaki OzawaLudovic Berthier
Oct 10, 2020·The Journal of Chemical Physics·Anshul D S ParmarLudovic Berthier
Mar 10, 2021·The Journal of Chemical Physics·Ujjwal Kumar NandiSarika Maitra Bhattacharyya
Mar 10, 2021·The Journal of Chemical Physics·Corrado RainoneEdan Lerner
Jun 18, 2021·Physical Review. E·Harveen Kaur, Mark A Berg

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