Estimation of the equilibrium free energy for glasses using the Jarzynski equality.

@article{Vinutha2021EstimationOT,
title={Estimation of the equilibrium free energy for glasses using the Jarzynski equality.},
author={H A Vinutha and Daan Frenkel},
journal={The Journal of chemical physics},
year={2021},
volume={154 23},
pages={
231101
}
}
• Published 2 June 2021
• Medicine, Physics
• The Journal of chemical physics
The free energy of glasses cannot be estimated using thermodynamic integration as glasses are intrinsically not in equilibrium. We present numerical simulations showing that, in contrast, plausible free-energy estimates of a Kob-Andersen glass can be obtained using the Jarzynski relation. Using the Jarzynski relation, we also compute the chemical potential difference of the two components of this system and find that, in the glassy regime, the Jarzynski estimate matches well with the…

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