Structural relaxation in a supercooled molecular liquid

TL;DR

This study uses molecular-dynamics simulations to show that in supercooled liquids, long-time dynamics are governed by equilibrium structure and potential energy landscape, aligning with mode-coupling theory.

Contribution

It demonstrates that long-time dynamics depend solely on equilibrium structure regardless of inertia parameters, supporting theoretical predictions.

Findings

Long-time dynamics depend only on equilibrium structure.

Dynamical properties at intermediate wavenumber relate to molecular center correlations.

Results support mode-coupling theory and potential energy landscape hypothesis.

Abstract

We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is consistent with the prediction of the mode-coupling theory for the glass transition and with the hypothesis that the potential energy-landscape controls the slow dynamics. We also find that dynamical properties at intermediate wavenumber depend on the spatial correlation of the molecule's geometrical center.