Predicting scaling properties from a single fluid configuration

TL;DR

This paper introduces a novel method to predict the scaling properties of fluid structure and dynamics from a single configuration, applicable even out of equilibrium, demonstrated on a binary Lennard-Jones mixture and glass formation.

Contribution

The paper presents a new approach that predicts fluid scaling properties from a single configuration without requiring equilibrium or constant volume conditions.

Findings

Accurately predicts equilibrium dynamics from a single configuration.

Works effectively for out-of-equilibrium glass formation.

Does not require simulation or multiple configurations.

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.