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

被引:2
|
作者
Vinutha, H. A. [1 ,2 ,3 ]
Frenkel, Daan [3 ]
机构
[1] Georgetown Univ, Inst Soft Matter Synth & Metrol, Dept Phys, Washington, DC 20057 USA
[2] Chinese Acad Sci, Inst Phys, Beijing, Peoples R China
[3] Univ Cambridge, Yusuf Hamied Dept Chem, Cambridge, England
来源
JOURNAL OF CHEMICAL PHYSICS | 2021年 / 154卷 / 23期
关键词
NONEQUILIBRIUM MEASUREMENTS; CONFIGURATIONAL ENTROPY; SUPERCOOLED LIQUIDS; FLUCTUATION THEOREM; SOLUBILITY;
D O I
10.1063/5.0053531
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 extrapolated value of the supercooled liquid. Our findings are of broader interest as they show that the Jarzynski method can be used under conditions where the thermodynamic integration approach, which is normally more accurate, breaks down completely. Systems where such an approach might be useful are gels and jammed glassy structures formed by compression.
引用
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页数:4
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