In recent years the Swap Monte Carlo algorithm has led to remarkable progress
in equilibrating supercooled model liquids at low temperatures. Applications
have so far been limited to systems composed of spherical particles, however,
whereas most real-world supercooled liquids are molecular. We here introduce a
simple size-polydisperse molecular model that allows for efficient thermal
equilibration \textit{in silico} with the Swap Monte Carlo method, resulting in
an estimated speedup of $10^3-10^6$ at moderate polydispersity (5-10 %).
Despite being polydisperse, the model exhibits little difference between the
size-resolved orientational time-autocorrelation functions. Our results
demonstrate the possibility of designing molecular models that can be simulated
close to the calorimetric glass transition.
Dieser Artikel untersucht Zeitreisen und deren Auswirkungen.
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2504.15238v1