Computer simulations of molecular liquids at the experimental glass transition
ORAL
Abstract
We present a Monte Carlo algorithm which allows efficient equilibration of computer models for simple molecular glass-formers down to temperatures close and below the experimental glass transition. The algorithm builds on the recent progress achieved using swap Monte Carlo for simple atomic glass-formers, and achieves a similar speedup for simple molecules in three-dimensions. As a consequence computer simulations can now easily study the structure and dynamics of very realistic molecular liquids at temperatures matching experimental conditions, including those leading to ultrastable molecular glasses.
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Presenters
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Ludovic Berthier
University of Montpellier, CNRS & University of Montpellier
Authors
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Ludovic Berthier
University of Montpellier, CNRS & University of Montpellier