Dynamical heterogeneities in a supercooled Lennard-Jones liquid

TL;DR

This study uses large-scale molecular dynamics simulations to explore dynamical heterogeneities in supercooled Lennard-Jones liquids, revealing clustering of mobile particles and temperature-dependent relaxation behaviors.

Contribution

It provides new insights into the spatial organization and dynamics of mobile particles in supercooled liquids through detailed simulation analysis.

Findings

Mobile particles form clusters that grow as temperature decreases.

Relaxation times of mobile particles are shorter than the bulk and diverge with cooling.

Non-Gaussian parameter effectively identifies dynamical heterogeneities.

Abstract

We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self part of the van Hove correlation function and use it to identify ``mobile'' particles. We find that these particles form clusters whose size grows with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the bulk, and that this difference increases with decreasing temperature.