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arXiv · 2504.15238

Swap Monte Carlo for diatomic molecules

Till Böhmer·Jeppe C. Dyre·Lorenzo Costigliola
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Abstract

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 in silico with the Swap Monte Carlo method, resulting in an estimated speedup of 1,000-1,000,000 at moderate polydispersity (5-10%). The model exhibits little difference between size-resolved orientational time-autocorrelation functions.

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Till Böhmer, Jeppe C. Dyre, Lorenzo Costigliola. 2025-04-21. Swap Monte Carlo for diatomic molecules. https://doi.org/10.1103/r23b-94kj

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