Glassy dynamics in a glass-forming liquid: A first-principles study of toluene

F Pabst and S Baroni, PHYSICAL REVIEW E, 111, L023401 (2025).

DOI: 10.1103/PhysRevE.111.L023401

The microscopic understanding of the dramatic increase in viscosity of liquids when cooled toward the glass transition is a major unresolved issue in condensed matter physics. Here, we use machine learning methods to accelerate molecular dynamics simulations with first-principles accuracy for the glass-former toluene. We show that the increase in viscosity is intimately linked to the increasing number of dynamically correlated molecules N & lowast;. While certain hallmark features of glassy dynamics, like physical aging, are linked to N & lowast; as well, others, like relaxation stretching, are not.

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