The role of inertia on a locally favoured structure in equimolar binary mass Hard Spheres

摘要

Molecular dynamics simulations have been carried out to investigate the effect of inertia on both dynamics and locally favoured structures (LFS) of a supercooled liquid toward glass transition. In this work, the equimolar supercooled liquid binary mixtures of Hard Spheres with the same diameter but different masses were studied. The mass ratio of the binary system was 2:1. The simulation was performed and sampled by using the microcanonical ensemble. Both dynamics and structure changing were analysed. A cluster structure analysis was detected by topological cluster classification (TCC) based on the results of local free energy minimisation. The slowing down dynamics were found to be related to cluster structure changing in both the binary mass Hard Sphere (BMHS) and Hard Sphere (HS). The inertia affected an increasing dynamical heterogeneity and had some effects on favouring some local structures before they get crystallisation.