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.

Presenters

  • Ludovic Berthier

    University of Montpellier, CNRS & University of Montpellier

Authors

  • Ludovic Berthier

    University of Montpellier, CNRS & University of Montpellier