Dynamical Heterogeneities in a Supercooled Lennard-Jones Liquid

Walter Kob; Claudio Donati; Steven J. Plimpton; Peter H. Poole; Sharon C. Glotzer

doi:10.1103/PhysRevLett.79.2827

Dynamical Heterogeneities in a Supercooled Lennard-Jones Liquid

Walter Kob, Claudio Donati, Steven J. Plimpton, Peter H. Poole, and Sharon C. Glotzer

Phys. Rev. Lett. 79, 2827 – Published 13 October 1997

Abstract

We present the results of a 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 sizes grow with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the average particle, and that this difference increases with decreasing temperature.

Received 6 June 1997

DOI:https://doi.org/10.1103/PhysRevLett.79.2827

Authors & Affiliations

Walter Kob¹, Claudio Donati², Steven J. Plimpton³, Peter H. Poole⁴, and Sharon C. Glotzer²

¹Institut für Physik, Johannes Gutenberg-Universität, Staudinger Weg 7, D-55099 Mainz, Germany
²Center for Theoretical and Computational Materials Science, and Polymers Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
³Parallel Computational Sciences Department, Sandia National Laboratory, Albuquerque, New Mexico 87185-1111
⁴Department of Applied Mathematics, University of Western Ontario, London, Ontario, Canada N6A 5B7