Predicting scaling properties from a single fluid configuration

Abstract

Time-dependent dynamical properties of a fluid can not be estimated from a single configuration without performing a simulation. Here we show, however, that the scaling properties of both structure and dynamics can be predicted from a single configuration. The new method is demonstrated to work very well for equilibrium dynamics of the Kob-Andersen Binary Lennard-Jones mixture. Furthermore, the method is applied to isobaric cooling where the liquid falls out of equilibrium and forms a glass, demonstrating that the method requires neither equilibrium nor constant volume conditions to work, in contrast to existing methods.

arXiv comment11 pages, 5 figures

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• Interpolating between pair-potential systems
• Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Pseudoisomorphs for Harmonic-Bonded Molecules